Tootfinder

In 1994 the Pentium FDIV bug that caused 1 in 9,000,000,000 calculations to be slightly inaccurate lead to a massive recall after Intel downplayed it.
In 2025 it’s normal for tech companies to sell software that is just lying outright and half of the time fails at the simplest calculations.

Neutron emission associated with $\gamma\gamma\to\gamma\gamma$ scattering in UPC of heavy ions at the LHC
Pawel Jucha, Mariola Klusek-Gawenda, Antoni Szczurek
https://arxiv.org/abs/2507.14001

Neutron emission associated with $γγ\toγγ$ scattering in UPC of heavy ions at the LHC
We calculate cross sections for the production of different neutron classes $0n 0n$, $0nXn+Xn0n$ and $Xn Xn$, possible to measure in Zero Degree Calorimeters (ZDCs), associated with photon-photon scattering in UPC of lead on lead. The calculations are performed for the ATLAS kinematics. Our calculations for neutron classes are tested against existing data for $ρ^0$ production in UPC. We get a good agreement for absolute cross section as well as very good results for fractional cross section wh…

Sequential sample size calculations and learning curves safeguard the robust development of a clinical prediction model for individuals
Amardeep Legha, Joie Ensor, Rebecca Whittle, Lucinda Archer, Ben Van Calster, Evangelia Christodoulou, Kym I. E. Snell, Mohsen Sadatsafavi, Gary S. Collins, Richard D. Riley
https://arxiv.org/abs/2509.1513…

Sequential sample size calculations and learning curves safeguard the robust development of a clinical prediction model for individuals
When prospectively developing a new clinical prediction model (CPM), fixed sample size calculations are typically conducted before data collection based on sensible assumptions. But if the assumptions are inaccurate the actual sample size required to develop a reliable model may be very different. To safeguard against this, adaptive sample size approaches have been proposed, based on sequential evaluation of a models predictive performance. Aim: illustrate and extend sequential sample size calc…

Gaussian basis sets for all-electron excited-state calculations of large molecules and the condensed phase
R\'emi Pasquier, Maximilian Graml, Jan Wilhelm
https://arxiv.org/abs/2508.12884

Gaussian basis sets for all-electron excited-state calculations of large molecules and the condensed phase
We introduce a family of all-electron Gaussian basis sets, augmented MOLOPT, optimized for excited-state calculations on large molecules and crystals. We generate these basis sets by augmenting existing STO-3G, STO-6G, and MOLOPT basis sets optimizied for ground state energy calculations. The augmented MOLOPT basis sets achieve fast convergence of $GW$ gaps and Bethe-Salpeter excitation energies, while maintaining low condition numbers of the overlap matrix to ensure numerical stability. For $G…

Gravity and the Higgs boson mass
Carlo Branchina, Vincenzo Branchina, Filippo Contino, Riccardo Gandolfo, Arcangelo Pernace
https://arxiv.org/abs/2507.13832

Gravity and the Higgs boson mass
According to usual calculations in quantum field theory, both in flat and curved spacetime, the mass $m^2$ of a scalar particle is quadratically sensitive to the ultimate scale of the theory, the UV physical cutoff $Λ$. In the present work, paying attention to the path integral measure and to the way $Λ$ is introduced, we calculate the one-loop effective action $Γ^{1l}$ for a scalar field on a non-trivial gravitational background. We find that $m^2$ presents only a (mild) logarithmic sensiti…

A causality-based divide-and-conquer algorithm for nonequilibrium Green's function calculations with quantics tensor trains
Ken Inayoshi, Maksymilian \'Sroda, Anna Kauch, Philipp Werner, Hiroshi Shinaoka
https://arxiv.org/abs/2509.15028

A causality-based divide-and-conquer algorithm for nonequilibrium Green's function calculations with quantics tensor trains
We propose a causality-based divide-and-conquer algorithm for nonequilibrium Green's function calculations with quantics tensor trains. This algorithm enables stable and efficient extensions of the simulated time domain by exploiting the causality of Green's functions. We apply this approach within the framework of nonequilibrium dynamical mean-field theory to the simulation of quench dynamics in symmetry-broken phases, where long-time simulations are often required to capture slow relaxation d…

Leuvenshtein: Efficient FHE-based Edit Distance Computation with Single Bootstrap per Cell
Wouter Legiest, Jan-Pieter D'Anvers, Bojan Spasic, Nam-Luc Tran, Ingrid Verbauwhede
https://arxiv.org/abs/2508.14568

Leuvenshtein: Efficient FHE-based Edit Distance Computation with Single Bootstrap per Cell
This paper presents a novel approach to calculating the Levenshtein (edit) distance within the framework of Fully Homomorphic Encryption (FHE), specifically targeting third-generation schemes like TFHE. Edit distance computations are essential in applications across finance and genomics, such as DNA sequence alignment. We introduce an optimised algorithm that significantly reduces the cost of edit distance calculations called Leuvenshtein. This algorithm specifically reduces the number of progr…

4T2R X-ReRAM CiM Array for Variation-tolerant, Low-power, Massively Parallel MAC Operation
Fuyuki Kihara, Seiji Uenohara, Satoshi Awamura, Naoko Misawa, Chihiro Matsui, Ken Takeuchi
https://arxiv.org/abs/2507.13631

4T2R X-ReRAM CiM Array for Variation-tolerant, Low-power, Massively Parallel MAC Operation
Computation-in-Memory (CiM) is attracting attention as a technology that can perform MAC calculations required for AI accelerators, at high speed with low power consumption. However, there is a problem regarding power consumption and device-derived errors that increase as row parallelism increases. In this paper, a 4T2R ReRAM cell and an 8T SRAM CiM suitable for CiM is proposed. It is shown that adopting the proposed 4T2R ReRAM cell reduces the errors due to variation in ReRAM devices compared …

#1980smoviestaughtme that "saving time" is meaningless

Cost Reduction in Spin-dependent Stochastic GW Calculations
Xuance Jiang, Vojtech Vlcek
https://arxiv.org/abs/2509.14700 https://arxiv.org/pdf/2509.14700…

Cost Reduction in Spin-dependent Stochastic GW Calculations
We extend the stochastic GW (sGW) formalism to fully spin-polarized systems, encompassing both collinear and non-collinear spin configurations. For non-collinear systems-where Kohn-Sham states are complex two-component spinors-we develop a complex-valued stochastic basis that preserves the real-valued external stochastic charge applied at time zero. This basis enables an unbiased evaluation of the random-phase approximation (RPA) screened interaction for spinors. Through error analysis and test…

Effects of Dissipation Physics on High-frequency Quasi-periodic Oscillations in Black Hole X-ray Binaries
Theodore Dezen, Sergio Gomez, Kathryn Anawalt
https://arxiv.org/abs/2508.13508

Effects of Dissipation Physics on High-frequency Quasi-periodic Oscillations in Black Hole X-ray Binaries
We numerically investigate the effects of black hole spin and local dissipation profiles on high-frequency quasi-periodic oscillation (HFQPO) observed in black hole X-ray binaries (BHXB). Our HFQPO power spectra arise from self-consistent calculations that do not rely on ad-hoc assumptions regarding disk geometry. Our models combine radiative transfer and disk vertical structure equations with input motivated by first-principles three-dimensional simulations. We found that HFQPO power spectra m…

Fragmentation of the IAR along the chains $ \boldsymbol{N=50} $ and $ \boldsymbol{Z=50} $
David Durel, Sophie P\'eru, Marco Martini
https://arxiv.org/abs/2508.14643 https://…

Fragmentation of the IAR along the chains $ \boldsymbol{N=50} $ and $ \boldsymbol{Z=50} $
We study Isobaric Analog Resonances in even-even nuclei along the $ N=50 $ isotonic chain. First, Hartree-Fock-Bogoliubov calculations, using the Gogny D1M effective interaction, have been performed to provide energies and occupation probabilities of nucleon orbitals. The Isobaric Analog Resonances are calculated with the charge exchange QRPA approach on top of then HFB calculations. Fermi transition mechanism is interpreted with the existence of collective modes in the final nucleus. The fragm…

MaxWave: Rapid Maximum Likelihood Wavelet Reconstruction of Non-Gaussian features in Gravitational Wave Data
Sudhi Mathur, Neil J. Cornish
https://arxiv.org/abs/2508.13377 https…

MaxWave: Rapid Maximum Likelihood Wavelet Reconstruction of Non-Gaussian features in Gravitational Wave Data
Advancements in the sensitivity of gravitational-wave detectors have increased the detection rate of transient astrophysical signals. We improve the existing BayesWave initialization algorithm and present a rapid, low-latency approximate maximum likelihood solution for reconstructing non-Gaussian features. We include three enhancements: (1) using a modified wavelet basis to eliminate redundant inner product calculations; (2) shifting from traditional time-frequency-quality factor (TFQ) wavelet …

Many-body theory of false vacuum decay in quantum spin chains
Christian Johansen, Alessio Recati, Iacopo Carusotto, Alberto Biella
https://arxiv.org/abs/2508.13780 https://

Many-body theory of false vacuum decay in quantum spin chains
In this work we theoretically investigate the false vacuum decay process in a ferromagnetic quantum spin-1/2 chain. We develop a many-body theory describing the nucleation and the coherent dynamics of true-vacuum bubbles that is analytically tractable and agrees with numerical matrix product state calculations in all parameter regimes up to intermediate times. This bosonic theory allows us to identify different regimes in the parameter space and unravel the underlying physical mechanisms. In pa…

Efficient calculations of $S$-invariants for links
Dirk Schuetz
https://arxiv.org/abs/2508.11373 https://arxiv.org/pdf/2508.11373

Efficient calculations of $S$-invariants for links
We describe an algorithm that can effectively calculate the $s$-invariant of a link as defined by Beliakova and Wehrli. Our computations show that this cannot be done by merely calculating the $E_\infty$-page of the Bar-Natan--Lee--Turner spectral sequence. Our methods also work for $s$-invariants coming from sl(3)-link homology.

Implementation of the Martini-Ericson-Chanfray-Marteau RPA-based (anti)neutrino cross-section model in the GENIE neutrino event generator
Lavinia Russo (Sorbonne Universit\'e, CNRS/IN2P3, Laboratoire de Physique Nucl\'eaire et de Hautes Energies), Marco Martini (IPSA-DRII, 63 boulevard de Brandebourg, Ivry-sur-Seine, France, Sorbonne Universit\'e, CNRS/IN2P3, Laboratoire de Physique Nucl\'eaire et de Hautes Energies), Stephen Dolan (CERN, European Organization for Nucle…

Implementation of the Martini-Ericson-Chanfray-Marteau RPA-based (anti)neutrino cross-section model in the GENIE neutrino event generator
We discuss the first implementation of the Martini-Ericson-Chanfray-Marteau RPA-based (anti)neutrino cross-section model for quasielastic (1p1h) and multinucleon (2p2h and 3p3h) excitations in the widely used GENIE neutrino event generator. Validation steps are presented, in particular, through direct comparisons of GENIE cross section output with original calculations performed by the authors of the model. Predictions for $^{12}$C, $^{16}$O and $^{40}$Ar are compared with some available T2K an…

Uniform electron benchmark for the first-principles $GW_{0}$-Eliashberg theory
Ryosuke Akashi, Hiroshi Shinaoka
https://arxiv.org/abs/2508.13779 https://ar…

Uniform electron benchmark for the first-principles $GW_{0}$-Eliashberg theory
We investigate the numerical behavior of the Eliashberg equations for phonon-mediated superconductivity, incorporating normal-state self-energy calculations within the consistent $GW_{0}$ approximation. We account for the full wavenumber and frequency dependences of both the screened Coulomb interaction and phonon-mediated attraction. We present results for the prototypical uniform electron gas system with model Einstein phonons at temperatures of a few kelvin. At extremely low temperatures, we…

Probing hadronization with the charge correlator ratio in $p$ $p$, $Ru$ $Ru$ and $Zr$ $Zr$ collisions at STAR
Youqi Song (STAR Collaboration)
https://arxiv.org/abs/2508.14246 ht…

Probing hadronization with the charge correlator ratio in $p$+$p$, $Ru$+$Ru$ and $Zr$+$Zr$ collisions at STAR
The parton-to-hadron transition, known as hadronization, is dominated by non-perturbative Quantum Chromodynamics (QCD) effects and thus challenging to study from first-principle calculations. On the other hand, experimental studies of observables sensitive to hadronization could provide valuable input. The charge correlator ratio $r_c$ studies the charge correlation between the leading two hadrons in jets and is sensitive to hadronization effects. With data taken at $\sqrt{s_{\rm{NN}}}=200$ GeV…

from my link log —
NaN-propagation: a novel method for sparsity detection in black-box computational functions.
https://arxiv.org/abs/2507.23186
saved 2025-08-14

NaN-Propagation: A Novel Method for Sparsity Detection in Black-Box Computational Functions
When numerically evaluating a function's gradient, sparsity detection can enable substantial computational speedups through Jacobian coloring and compression. However, sparsity detection techniques for black-box functions are limited, and existing finite-difference-based methods suffer from false negatives due to coincidental zero gradients. These false negatives can silently corrupt gradient calculations, leading to difficult-to-diagnose errors. We introduce NaN-propagation, which exploits the…

"Le principal objectif de guerre de Vladimir Poutine : prendre le contrôle de l'Ukraine dans son ensemble en la transformant en une autre Biélorussie, en la réintégrant pleinement dans la sphère d'influence de la Russie sans nécessairement nécessiter une occupation militaire complète."
#Russie

🌍 Satellite data reveal African grasslands' carbon uptake rises with rainfall, unlike forests and savannas
https://phys.org/news/2025-07-satellite-reveal-african-grasslands-carbon.html

Satellite data reveal African grasslands' carbon uptake rises with rainfall, unlike forests and savannas
Africa is a source of uncertainty in carbon cycle calculations. By some estimates, the continent's landscapes emit 2.1 billion tons more carbon dioxide than they take up each year—about equal to 1.5 times the annual emissions from coal-fired power plants. But other estimates are almost the complete opposite, suggesting that the continent's copious plant matter takes up 2.0 billion more tons of carbon dioxide per year than it releases.

Sample Size Calculations for the Development of Risk Prediction Models that Account for Performance Variability
Menelaos Pavlou, Rumana Z. Omar, Gareth Ambler
https://arxiv.org/abs/2509.14028

Sample Size Calculations for the Development of Risk Prediction Models that Account for Performance Variability
Existing approaches to sample size calculations for developing clinical prediction models have focused on ensuring that the expected value of a chosen performance measure meets a pre-specified target. For example, to limit model-overfitting, the sample size is commonly chosen such that the expected calibration slope (CS) is 0.9, close to 1 for a perfectly calibrated model. In practice, due to sampling variability, model performance can vary considerably across different development samples of t…

Charmed hadron production in the QGSJET-III model: relevance to calculations of the prompt atmospheric neutrino background
Sergey Ostapchenko, G\"unter Sigl
https://arxiv.org/abs/2508.12095

Charmed hadron production in the QGSJET-III model: relevance to calculations of the prompt atmospheric neutrino background
The treatment of charmed hadron production in the framework of the QGSJET-III Monte Carlo generator is developed, including both perturbative and nonperturbative contributions. For the former, a leading order (LO) perturbative formalism is employed. The so-called $K$-factor designed to take effectively into account higher order corrections, which controls the magnitude of the LO perturbative contribution, is fixed based on a comparison with experimental data on $D$ meson production at the Large…

Netanyahu Prolonged the War in Gaza to Stay in Power
Secret meetings, altered records, ignored intelligence:
the inside story of the prime minister’s political calculations
https://www.nytimes.com/2025/07/11/magazin

How Netanyahu Prolonged the War in Gaza to Stay in Power
Secret meetings, altered records, ignored intelligence: the inside story of the prime minister’s political calculations since Oct. 7.

Understanding high photocatalytic activity of the TiO2 high-pressure columbite phase by experiments and first-principles calculations
Jacqueline Hidalgo-Jimenez, Taner Akbay, Tatsumi Ishihara, Kaveh Edalati
https://arxiv.org/abs/2508.12559

Understanding high photocatalytic activity of the TiO2 high-pressure columbite phase by experiments and first-principles calculations
The clean production of hydrogen as a zero-emission fuel can be done using photocatalysis, with TiO2 being one of the most promising photocatalysts. However, the activity of TiO2 anatase and rutile phases is still limited. In this study, an oxygen-deficient high-pressure phase of TiO2, columbite, is stabilized by a high-pressure torsion method. The phase is utilized as an active photocatalyst for hydrogen production, and the mechanism of its high activity is examined using density functional th…

Learning the non-Markovian features of subsystem dynamics
Michele Coppola, Mari Carmen Ba\~nuls, Zala Lenar\v{c}i\v{c}
https://arxiv.org/abs/2507.14133 htt…

Learning the non-Markovian features of subsystem dynamics
The dynamics of local observables in a quantum many-body system can be formally described in the language of open systems. The problem is that the bath representing the complement of the local subsystem generally does not allow the common simplifications often crucial for such a framework. Leveraging tensor network calculations and optimization tools from machine learning, we extract and characterize the dynamical maps for single- and two-site subsystems embedded in an infinite quantum Ising ch…

Accelerating Quantum Monte Carlo Calculations with Set-Equivariant Architectures and Transfer Learning
Manuel Gallego, Sebasti\'an Roca-Jerat, David Zueco, Jes\'us Carrete
https://arxiv.org/abs/2508.06441

Accelerating Quantum Monte Carlo Calculations with Set-Equivariant Architectures and Transfer Learning
Machine-learning (ML) ansätze have greatly expanded the accuracy and reach of variational quantum Monte Carlo (QMC) calculations, in particular when exploring the manifold quantum phenomena exhibited by spin systems. However, the scalability of QMC is still compromised by several other bottlenecks, and specifically those related to the actual evaluation of observables based on random deviates that lies at the core of the approach. Here we show how the set-transformer architecture can be used t…

Ergodicity bounds in the Sliced Wasserstein distance for Schur stable autoregressive processes
Gerardo Barrera, Paulo Henrique da Costa, Michael A. H\"ogele
https://arxiv.org/abs/2508.12092

Ergodicity bounds in the Sliced Wasserstein distance for Schur stable autoregressive processes
Explicit calculations in dimension one show for Schur stable autoregressive processes with standard Gaussian noise that the ergodic convergence in the Wasserstein-$2$ distance is essentially given by the sum of the mean, which decays exponentially, and the standard deviation, which decays with twice the speed.This paper starts by showing new upper and lower multivariate affine transport bounds for the Wasserstein-$r$ distance for $r$ greater and equal to $1$. These bounds allow to formulate a s…

Relativistic atomic structure calculations in support of spectroscopy
L. F. Pa\v{s}teka, E. Eliav, M. L. Reitsma, A. Borschevsky
https://arxiv.org/abs/2508.12751 https://…

Charge Ordering and Magnetic Exchange in the Ladder-Type Compound NH$_4$V$_2$O$_5$
Dm. M. Korotin
https://arxiv.org/abs/2508.13519 https://arxiv.org/pdf/25…

Charge Ordering and Magnetic Exchange in the Ladder-Type Compound NH$_4$V$_2$O$_5$
The low-temperature electronic and magnetic properties of NH$_4$V$_2$O$_5$, an isoelectronic analog of the spin-ladder compound $α'$-NaV$_2$O$_5$, are investigated using DFT+$U$ calculations. Two charge-ordering patterns - zigzag and linear chains of V$^{4+}$/V$^{5+}$ ions - are considered. The zigzag configuration is found to be energetically preferred and exhibits insulating behavior with a band gap of 1.7 eV. In this state, magnetic V$^{4+}$ (d$^1$) ions form antiferromagnetically coupled s…

There's a company that does automated environmental exposure calculations by just combining phone geolocation with analysis of satellite imagery. And now I want something like a passive AI dosimeter to be bundled into my Apple subscription or something and magically appear in the health app.
https://www.sihealth.co…

ExpoDose - siHealth

Replaced article(s) found for physics.plasm-ph. https://arxiv.org/list/physics.plasm-ph/new
[1/1]:
- Electromagnetic Energy Extraction from Kerr Black Holes: Ab-Initio Calculations
Claudio Meringolo, Filippo Camilloni, Luciano Rezzolla

Single layer clathrane: A potential superconducting two-dimensional (2D) hydrogenated metal borocarbide
Xiaoyu Wang, Warren E. Pickett, Matthew N. Julian, Rohit P. Prasankumar, Eva Zurek
https://arxiv.org/abs/2508.14371

Single layer clathrane: A potential superconducting two-dimensional (2D) hydrogenated metal borocarbide
We propose a new family of two-dimensional (2D) metal-borocarbide clathrane superconductors, derived from three-dimensional (3D) MM$^\prime$B$_6$C$_6$ clathrates. First-principles calculations reveal that hydrogen passivation and surface metal decoration stabilize the M$_2$M$^\prime$B$_8$C$_8$H$_8$ monolayers. These 2D systems exhibit tunable superconductivity governed by hole concentration, structural anisotropy, and electron-phonon coupling. We find that in-plane anisotropy competes with supe…

Improving the atomic modelling for solar UV radiative transfer calculations
R. P. Dufresne, G. Del Zanna, C. M. J. Osborne
https://arxiv.org/abs/2508.06422 https://

Improving the atomic modelling for solar UV radiative transfer calculations
Radiative transfer calculations have been produced over the years for many lines and continua in the UV wavelength range of solar and cool stellar atmospheres for a variety of conditions. Despite significant improvements in computing power and availability of atomic data over time, atomic models are often still limited in size and rely on approximations for data. There have also been inconsistencies in the way photo-ionisation and radiative recombination have been treated. Here, we incorporate …

The role of the pion mass on the QCD phase diagram in the $T-eB$ plane
Chowdhury Aminul Islam, Mahammad Sabir Ali, Rishi Sharma
https://arxiv.org/abs/2508.14189 https://

The role of the pion mass on the QCD phase diagram in the $T-eB$ plane
We investigated the role of the pion mass on the QCD phase diagram in the $T-eB$ plane using an effective model treatment. Such treatments are able to capture the main features predicted by first-principles calculations. We also employed the model to estimate the pion mass beyond which the inverse magnetic catalysis (IMC) effect disappears. The value is found to be independent of the strength of the magnetic field.

To What Extent Can Public Equity Indices Statistically Hedge Real Purchasing Power Loss in Compounded Structural Emerging-Market Crises? An Explainable ML-Based Assessment
Artem Alkhamov, Boris Kriuk
https://arxiv.org/abs/2507.13055

To What Extent Can Public Equity Indices Statistically Hedge Real Purchasing Power Loss in Compounded Structural Emerging-Market Crises? An Explainable ML-Based Assessment
This study investigates the extent to which local public equity indices can statistically hedge real purchasing power loss during compounded structural macro-financial collapses in emerging markets. We employ a non-linear multiplicative real return calculations consistent with Fisher-parity logics for both domestic and foreign investors with a principled quantile regression, tail dependence copula analysis, and Shapley Additive Explanations (SHAP) to assess the explanatory power of macro variab…

Spatiotemporal Order and Parametric Instabilities from First-Principles
Daniel Kaplan, Pavel A. Volkov, Jennifer Coulter, Shiwei Zhang, Premala Chandra
https://arxiv.org/abs/2507.14110

Spatiotemporal Order and Parametric Instabilities from First-Principles
Shaping crystal structure with light is an enduring goal of physics and materials engineering. Here we present calculations in candidate materials selected by symmetry that allow light-induced spatiotemporal parametric instabilities. We demonstrate a theoretical framework that includes a complete symmetry analysis of phonon modes that contribute to parametric instabilities across all non-centrosymmetric point groups, a detailed survey of the materials landscape and finally the computation of no…

Solar continues to surge
In keeping with China’s green push, the country is leading the surge in global solar installations. In the first half of 2025, the world installed 380 GW of new solar capacity, a 64% jump from the same period last year. China accounted for 67% of that growth, installing more than twice the rest of the world combined.

CLASS_SZ II: Notes and Examples of Fast and Accurate Calculations of Halo Model, Large Scale Structure and Cosmic Microwave Background Observables
Boris Bolliet, Aleksandra Kusiak, Fiona McCarthy, Alina Sabyr, Kristen Surrao, Jens Chluba, Carmen Embil Villagra, Simone Ferraro, Boryana Hadzhiyska, Dongwon Han, J. Colin Hill, Juan Francisco Mac\'ias-P\'erez, Mathew Madhavacheril, Abhishek Maniyar, Yogesh Mehta, Shivam Pandey, Emmanuel Schaan, Blake Sherwin, Alessio Spurio Mancini…

CLASS_SZ II: Notes and Examples of Fast and Accurate Calculations of Halo Model, Large Scale Structure and Cosmic Microwave Background Observables
These notes are very much work-in-progress and simply intended to showcase, in various degrees of details (and rigour), some of the cosmology calculations that class_sz can do. We describe the class_sz code in C, Python and Jax. Based on the Boltzmann code class, it can compute a wide range of observables relevant to current and forthcoming CMB and Large Scale Structure surveys. This includes galaxy shear and clustering, CMB lensing, thermal and kinetic Sunyaev and Zeldovich observables, Cosmic…

Electromagnetic Energy Extraction from Kerr Black Holes: Ab-Initio Calculations
Claudio Meringolo, Filippo Camilloni, Luciano Rezzolla
https://arxiv.org/abs/2507.08942

Electromagnetic Energy Extraction from Kerr Black Holes: Ab-Initio Calculations
The possibility of extracting energy from a rotating black hole via the Blandford-Znajek mechanism represents a cornerstone of relativistic astrophysics. We present general-relativistic collisionless kinetic simulations of Kerr black-hole magnetospheres covering a wide range in the black-hole spin. Considering a classical split-monopole magnetic field, we can reproduce with these ab-initio calculations the force-free electrodynamics of rotating black holes and measure the power of the jet launc…

The equation of state and surface tension of QCD in the first order phase transition region
Yuan-jun Mei, Yi Lu, Fei Gao, Yu-xin Liu
https://arxiv.org/abs/2507.13697

The equation of state and surface tension of QCD in the first order phase transition region
We build up a complete description of QCD phase structure by applying the parametrization of the chiral and deconfinement order parameters upon the calculations from functional QCD approaches. In particular in the first order phase transition region at high chemical potential, both the phase transition line using Maxwell construction and the coexistence boundary lines from the spinodal decompostion are determined. We compute the thermodynamic quantities including the number density, the energy …

Spin-dependent signatures of Majorana modes in thermoelectric transport through double quantum dots
Piotr Majek, Ireneusz Weymann
https://arxiv.org/abs/2509.14108 https://

Spin-dependent signatures of Majorana modes in thermoelectric transport through double quantum dots
We present a comprehensive theoretical analysis of the spin-dependent thermoelectric properties of a double quantum dot system coupled to a topological superconducting nanowire and ferromagnetic leads. The study focuses on the behavior of the Seebeck coefficient and its spin-resolved counterparts, with calculations performed by means of the numerical renormalization group method. We investigate the low-temperature transport regime, where a complex interplay between the two-stage Kondo effect, t…

Strongly correlated altermagnet CaCrO$_3$
Zhenfeng Ouyang, Peng-Jie Guo, Rong-Qiang He, Zhong-Yi Lu
https://arxiv.org/abs/2507.14081 https://

Strongly correlated altermagnet CaCrO$_3$
Altermagnetism, a newly discovered magnetic phase, has spurred growing research activity. Studies from a perspective of dynamical electronic correlation still remain scarce. Employing density functional theory plus dynamical mean-field theory (DFT+DMFT) that incorporates dynamical electronic correlation, we demonstrate that CaCrO$_3$ is a strongly correlated altermagnet. Our DFT+DMFT calculations successfully reproduce the correlated metallic behavior of CaCrO$_3$ and quantitatively capture the…

An efficient and robust high-order compact ALE gas-kinetic scheme for unstructured meshes
Yibo Wang, Xing Ji, Liang Pan
https://arxiv.org/abs/2508.11283 https://

An efficient and robust high-order compact ALE gas-kinetic scheme for unstructured meshes
For the arbitrary-Lagrangian-Eulerian (ALE) calculations, the geometric information needs to be calculated at each time step due to the movement of mesh. To achieve the high-order spatial accuracy, a large number of matrix inversions are needed, which affect the efficiency of computation dramatically. In this paper, an efficient and robust high-order compact ALE gas-kinetic scheme is developed for the compressible moving grids and moving boundary problems. The memory-reduction reconstruction is…

Nonlocality parameters of microscopic optical potentials from Skyrme-based nuclear structure models at low energies
Do Quang Tam, N. Hoang Tung, N. Hoang Phuc, T. V. Nhan Hao
https://arxiv.org/abs/2508.12699

Nonlocality parameters of microscopic optical potentials from Skyrme-based nuclear structure models at low energies
We investigate the non-locality parameters $ β$ in nucleon-nucleus interactions for $ ^{16}\mathrm{O} $, $ ^{40}\mathrm{Ca} $, $ ^{48}\mathrm{Ca} $, and $ ^{208}\mathrm{Pb} $ using a microscopic optical potential (MOP) derived from nuclear structure models based on Skyrme self-consistent mean-field calculations at low incident energies. No \textit{ad hoc} adjusted parameters were employed in the present calculations. The analysis reveals that the non-locality parameter exhibits a clear depende…

Strain-Engineered Electronic Structure and Superconductivity in La$_3$Ni$_2$O$_7$ Thin Films
Yu-Han Cao, Kai-Yue Jiang, Hong-Yan Lu, Da Wang, Qiang-Hua Wang
https://arxiv.org/abs/2507.13694

Strain-Engineered Electronic Structure and Superconductivity in La$_3$Ni$_2$O$_7$ Thin Films
Recently, the films of the Ruddlesden-Popper (RP) nickelate superconductors, in which the (La,Pr)$_3$Ni$_2$O$_7$ system exhibits a remarkable transition temperature $T_c$ exceeding 40 K, were synthesized at ambient pressure. We systematically investigate the band structures and electronic correlation effect to identify the key factors controlling superconductivity and pathways to enhance $T_c$. Based on density functional theory (DFT) calculations, we construct a bilayer two-orbital ($3d_{3z^2-…

Dynamical symmetry breaking described by cubic nonlinear Klein-Gordon equations
Yasuhiro Takei, Yoritaka Iwata
https://arxiv.org/abs/2509.12272 https://arx…

Dynamical symmetry breaking described by cubic nonlinear Klein-Gordon equations
The dynamical symmetry breaking associated with the existence and non-existence of breather solutions is studied. Here, nonlinear hyperbolic evolution equations are calculated using a high-precision numerical scheme. %%% First, for clarifying the dynamical symmetry breaking, it is necessary to use a sufficiently high-precision scheme in the time-dependent framework. Second, the error of numerical calculations is generally more easily accumulated for calculating hyperbolic equations rather than …

A practical route to donor binding energies: The DFT-1/2 method for shallow defects
Joshua Claes, Bart Partoens, Dirk Lamoen, Marcelo Marques, Lara K. Teles
https://arxiv.org/abs/2508.14738

A practical route to donor binding energies: The DFT-1/2 method for shallow defects
Accurately calculating the binding energies of shallow defects requires large supercells to capture the extended nature of their wavefunctions. This makes many beyond-DFT methods, such as hybrid functionals, impractical for direct calculations, often requiring indirect or approximate approaches. However, standard DFT alone fails to provide reliable results due to the well-known band gap underestimation and delocalization errors. In this work, we employ the DFT-1/2 method to address these defici…

Momentum expansions in finite-density perturbative calculations
Mika Nurmela, Juuso \"Osterman
https://arxiv.org/abs/2508.10623 https://arxiv.org/pdf/…

Momentum expansions in finite-density perturbative calculations
Complex-valued Feynman integrals in the imaginary time formalism and zero-temperature limit suffer from particular types of infrared divergences that can not be regulated by integration dimension alone. Related problems leading to integration order dependent results are even further pronounced in the presence of additional scales such as external momenta. This plays a noticeable role in systems featuring fermionic degrees of freedom such as cold Quantum Chromodynamics, where loop integrals are …

Why Wide Jupiter-Mass Binary-Objects Cannot Form
Simon Portegies Zwart (Leiden Observatory, Leiden University), Erwan Hochart (Leiden Observatory, Leiden University)
https://arxiv.org/abs/2507.11786

Why Wide Jupiter-Mass Binary-Objects Cannot Form
The discovery of $N_{\rm pp} = 40$ Jupiter-mass binary objects (JuMBOs) alongside $N_{\rm p} = 500$ free-floating Jupiter-mass objects (JMOs) in the Trapezium cluster's central portion raises questions about their origin \cite{2023arXiv231001231P}. \citet{2024NatAs...8..756W} argue that the rate at which two planets orbiting the same star are stripped by a close encounter can explain about half the observed JuMBOs in the Trapezium cluster. Although, their cross-section calculations agree with o…

Global Bayesian Analysis of $\mathrm{J}/\psi$ Photoproduction on Proton and Lead Targets
Heikki M\"antysaari, Hendrik Roch, Farid Salazar, Bj\"orn Schenke, Chun Shen, Wenbin Zhao
https://arxiv.org/abs/2507.14087

Global Bayesian Analysis of $\mathrm{J}/ψ$ Photoproduction on Proton and Lead Targets
We perform a global Bayesian analysis of diffractive $\mathrm{J}/ψ$ production in $γ+p$ and $γ+\mathrm{Pb}$ collisions using a color glass condensate (CGC) based calculation framework. As past calculations have shown that CGC-based models typically overpredict the $\mathrm{J}/ψ$ production in $γ+\mathrm{Pb}$ collisions at high center of mass energy, we address the question of whether it is possible to describe coherent and incoherent diffractive $\mathrm{J}/ψ$ data from $γ+p$ collisions …

Tuning Molecular Motors with Tert-Butyl and Fluorinated Tert-Butyl Groups
Ivan Tambovtsev, Hannes J\'onsson
https://arxiv.org/abs/2509.14572 https://ar…

Tuning Molecular Motors with Tert-Butyl and Fluorinated Tert-Butyl Groups
The effect of modifying substituents in the rotor group of five second generation molecular motors is estimated by theoretical calculations. The rotational speed is estimated by calculating the rate limiting step, the thermal helix inversion, as well as the competing backward transition using harmonic transition state theory with energy and atomic forces obtained from density functional theory. First, a methyl group at the stereogenic center is replaced with a tert-butyl (tBu) group and the rot…

At least a half-dozen existing student-loan repayment programs will be extinguished,
including the most affordable option,
the Biden-era plan known as SAVE.
The nearly eight million people in that plan will soon need to figure out their next-best option.
The system is being restructured at a crucial moment in the ongoing student loan saga.
Only 44 percent of the nearly 35 million borrowers who should be making payments actually are, according to calculations b…

Student Loan Repayments Are About to Look Very Different
By next summer, new borrowers will have just two repayment options, streamlining the previous menu to pay off higher-education debt. Here’s what to know.

Atomistic mechanisms of phase transitions in all-temperature barocaloric material KPF$_6$
Jiantao Wang, Yi-Chi Zhang, Yan Liu, Hongkun Deng, Mingfeng Liu, Yan Sun, Bing Li, Xing-Qiu Chen, Peitao Liu
https://arxiv.org/abs/2508.13862

Atomistic mechanisms of phase transitions in all-temperature barocaloric material KPF$_6$
Conventional barocaloric materials typically exhibit limited operating temperature ranges. In contrast, KPF$_6$ has recently been reported to achieve an exceptional all-temperature barocaloric effect (BCE) via pressure-driven phase transitions. Here, we elucidate the atomistic mechanisms underlying the phase transitions through first-principles calculations and machine-learning potential accelerated molecular dynamics simulations. We identify four distinct phases: the room-temperature cubic (C)…

The Physical Origin and Time Lag of Multi-Frequency Flares from SgrA*
Hong-Xuan Jiang, Yosuke Mizuno, Indu K. Dihingia, Feng Yuan, Xi Lin, Christian M. Fromm, Antonios Nathanail, Ziri Younsi
https://arxiv.org/abs/2507.12789

The Physical Origin and Time Lag of Multi-Frequency Flares from SgrA*
Sagittarius~A$^*$, the supermassive black hole at the center of our galaxy, exhibits flares across various wavelengths, yet their origins remain elusive. We performed 3D two-temperature General Relativistic Magnetohydrodynamic (GRMHD) simulations of magnetized accretion flows initialized from multi-loop magnetic field configuration onto a rotating black hole and conducted General Relativistic Radiative Transfer (GRRT) calculations considering contributions from both thermal and non-thermal sync…

Unlocking reversible and nonvolatile anomalous valley Hall control through multiferroic van der Waals heterostructures
Ankita Phutela, Saswata Bhattacharya
https://arxiv.org/abs/2508.13614

Unlocking reversible and nonvolatile anomalous valley Hall control through multiferroic van der Waals heterostructures
Achieving external control over the anomalous valley Hall (AVH) effect is essential for advancing valleytronic applications. However, many of the existing approaches suffer from limitations such as irreversibility or volatility. In this work, we propose a general strategy for enabling nonvolatile electrical tuning of the AVH effect by utilizing multiferroic van der Waals heterostructures. Using first-principles density functional theory calculations, we demonstrate that a heterostructure compos…

Validity of perturbation theory in calculations of magnetocrystalline anisotropy in Co-based layered systems
M. Cinal
https://arxiv.org/abs/2507.08233 http…

Validity of perturbation theory in calculations of magnetocrystalline anisotropy in Co-based layered systems
Validity of second-order perturbation theory (PT) is examined for magnetocrystalline anisotropy (MCA) energy in Co films with enhanced spin-orbit coupling (SOC) and Co/Pt bilayers. Comparison with accurate results obtained with the force theorem (FT) reveals significant discrepancies in the dependence of the MCA energy on the Co thickness. For systems with strong SOC, the PT fails to correctly describe the oscillations of the MCA energy, largely overestimating their amplitude and even failing (…

A first-principles theoretical study on two-dimensional MX and MX$_2$ metal halides: bandgap engineering, magnetism, and catalytic descriptors
Yu-Hsiu Lin, Daniel Maldonado-Lopez, Jose L. Mendoza-Cortes
https://arxiv.org/abs/2508.13955

A first-principles theoretical study on two-dimensional MX and MX$_2$ metal halides: bandgap engineering, magnetism, and catalytic descriptors
Metal halides, particularly MX and MX$_2$ compounds (where M represents metal elements and X = F, Cl, Br, I), have attracted significant interest due to their diverse electronic and optoelectronic properties. However, a comprehensive understanding of their structural and electronic behavior, particularly the evolution of these properties from bulk to low-dimensional forms, remains limited. To address this gap, we performed first-principles calculations to develop a database of 60 MX and MX$_2$ …

QB Ground State Energy Estimation Benchmark
Nicole Bellonzi, Joshua T. Cantin, Mohammad Reza Jangrouei, Alexander Kunitsa, Jason Necaise, Nam Nguyen, John Penuel, Maxwell D. Radin, Jhonathan Romero Fontalvo, Rashmi Sundareswara, Linjun Wang, Thomas Watts, Yanbing Zhou, Michael C. Garrett, Adam Holmes, Artur F. Izmaylov, Matthew Otten
https://

QB Ground State Energy Estimation Benchmark
Ground State Energy Estimation (GSEE) is a central problem in quantum chemistry and condensed matter physics, demanding efficient algorithms to solve complex electronic structure calculations. This work introduces a structured benchmarking framework for evaluating the performance of both classical and quantum solvers on diverse GSEE problem instances. We assess three prominent methods -- Semistochastic Heat-Bath Configuration Interaction (SHCI), Density Matrix Renormalization Group (DMRG), and …

Efficient Optimization of Low-Rank Antisymmetric Product of Geminals Wavefunction Using the Direct Givens Rotation Method
Airi Kawasaki, Rei Oshima, Naoki Nakatani, Hiromi Nakai
https://arxiv.org/abs/2508.11822

Efficient Optimization of Low-Rank Antisymmetric Product of Geminals Wavefunction Using the Direct Givens Rotation Method
In our previous study, we proposed the low-rank antisymmetric product of geminals (APG) method, which reconstructs the wavefunction by extracting only the important eigenvalues from the APG wave function. However, its practical application was limited by the high computational cost from an orbital optimization process, making higher-rank calculations difficult. In this work, we reformulate the orbital part of the wavefunction using Givens rotation matrices, enabling an analytical treatment of t…

Carrier Density Dependence of Superconducting Transition Temperature in Electron-doped $\rm{SrTiO_3}$ Based on the First-principles Calculations
Riku Ikaida, Kazuhiro Sano, Yoshimi Masuda, Takuya Sekikawa, Yoshiaki \=Ono
https://arxiv.org/abs/2509.10881

Carrier Density Dependence of Superconducting Transition Temperature in Electron-doped $\rm{SrTiO_3}$ Based on the First-principles Calculations
Electron-doped strontium titanate $\rm{SrTiO_3}$, known to be one of the most dilute superconductors, is investigated on the basis of the first-principles calculations. When the carrier density n decreases, the frequencies of the ferroelectric optical phonons near the $Γ$-point monotonically decreases in the overdoped regime with $n<10^{20}/\rm{cm}^{3}$, while unphysical imaginary phonon frequencies due to ferroelectric instabilities appear in the underdoped regime with $n>10^{20}/\rm{cm}^{3}$…

Quest for particles production in the plane gravitational wave spacetime
Nail Khusnutdinov
https://arxiv.org/abs/2508.11558 https://arxiv.org/pdf/2508.1155…

Quest for particles production in the plane gravitational wave spacetime
Massless vector and scalar Green's functions are obtained in closed form for a plane gravitational wave spacetime using three independent methods: direct solution of the Green-function equation and construction via the DeWitt and Hadamard recursive schemes. The results coincide exactly with the DeWitt--Schwinger expansion, indicating no massless particles production in this background. Contrasting interpretations, based on Bogolyubov coefficient calculations predicting massless particle creatio…

Phonon spectrum in the spin-Peierls phase of CuGeO$_3$
L. Spitz, A. Razpopov, S. Biswas, H. Lane, S. E. Nikitin, K. Iida, R. Kajimoto, M. Fujita, M. Arai, M. Mourigal, Ch. R\"uegg, R. Valent\'i, B. Normand
https://arxiv.org/abs/2507.12409

Phonon spectrum in the spin-Peierls phase of CuGeO$_3$
CuGeO$_3$ has long been studied as a prototypical example of the spin-Peierls transition in a $S = 1/2$ Heisenberg chain. Despite intensive investigation of this quasi-one-dimensional material, systematic measurements and calculations of the phonon excitations in the dimerized phase have not to date been possible, leaving certain aspects of the spin-Peierls phenomenon unresolved. We perform state-of-the-art density functional theory (DFT) calculations to compute the electronic structure and pho…

M1 dipole strength from projected generator coordinate method calculations in the sd-shell valence space
Stavros Bofos, Jaime Mart\'inez-Larraz, Benjamin Bally, Thomas Duguet, Mikael Frosini, Tom\'as R. Rodr\'iguez, Kamila Sieja
https://arxiv.org/abs/2507.12037

M1 dipole strength from projected generator coordinate method calculations in the sd-shell valence space
The low-energy enhancement observed in the deexcitation $γ$-ray strength functions, attributed to magnetic dipole (M1) radiations, has spurred theoretical efforts to improve on its description. Among the most widely used approaches are the quasiparticle random-phase approximation (QRPA) and its extensions. However, these methods often struggle to reproduce the correct behavior of the M1 strength at the lowest $γ$ energies. An alternative framework, the projected generator coordinate method (P…

QCD Sum Rule Study of the Tensor $\Delta^0\Delta^0$ Dibaryon State
M. Ahmadi, H. Mohseni, K. Azizi
https://arxiv.org/abs/2508.12105 https://arxiv.org/pdf/2…

QCD Sum Rule Study of the Tensor $Δ^0Δ^0$ Dibaryon State
We study the exotic $Δ^{0}Δ^{0}$ dibaryon state with quantum numbers $J^{P} = 2^{+}$ within the framework of QCD sum rules. A tensor interpolating current is constructed to determine the mass and residue of this state, including explicit calculations of contributions from quark, gluon, and mixed vacuum condensates up to dimension nine. The numerical analysis yields a mass of $m_{Δ^{0}Δ^{0}} = 2426^{+101}_{-108}~\mathrm{MeV}$ and a residue of $f_{Δ^{0}Δ^{0}} = \left( 2.30^{+0.49}_{-0.45} \…

Reactive Chemistry at Unrestricted Coupled Cluster Level: High-throughput Calculations for Training Machine Learning Potentials
Alice E. A. Allen, Rui Li, Sakib Matin, Xing Zhang, Benjamin Nebgen, Nicholas Lubbers, Justin S. Smith, Richard Messerly, Sergei Tretiak, Garnet Kin-Lic Chan, Kipton Barros
https://arxiv.org/abs/2509.10872

Reactive Chemistry at Unrestricted Coupled Cluster Level: High-throughput Calculations for Training Machine Learning Potentials
Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used approaches such as Density Functional Theory (DFT) frequently fail for this task due to deficiencies that are well recognized. However, for high-fidelity approaches, creating large datasets of energies and forces for reactive processes to train machine learning …

Axial Hall Effect in Altermagnetic Lieb Lattices
Xilong Xu, Haonan Wang, Li Yang
https://arxiv.org/abs/2509.13554 https://arxiv.org/pdf/2509.13554

Axial Hall Effect in Altermagnetic Lieb Lattices
We predict a so-called axial Hall effect, a Berry-curvature-driven anomalous Hall response, in Lieb-lattice altermagnets. By constructing a tight-binding model, we identify the axial direction as a hidden topological degree of freedom. Breaking the double degeneracy of axial symmetry generates substantial Berry curvature and induces a pronounced anomalous Hall conductivity. First-principles calculations further confirm the emergence of this effect in strained altermagnets, particularly in terna…

QEDtool: a Python package for numerical quantum information in quantum electrodynamics
Jesse Smeets, Preslav Asenov, Alessio Serafini
https://arxiv.org/abs/2509.12127 https://…

QEDtool: a Python package for numerical quantum information in quantum electrodynamics
This is the manual of the first version of QEDtool, an object-oriented Python package that performs numerical quantum electrodynamics calculations, with focus on full state reconstruction in the internal degrees of freedom, correlations and entanglement quantification. Our package rests on the evaluation of polarized Feynman amplitudes in the momentum-helicity basis within a relativistic framework. Users can specify both pure and mixed initial scattering states in polarization space. From the s…

Superconductivity in W3Re2C with chiral structure
Lei Yang, Jing Jiang, Hui-Hui He, Kai Liu, Hechang Lei
https://arxiv.org/abs/2509.15078 https://arxiv.org…

Superconductivity in W3Re2C with chiral structure
We discover superconductivity in cubic W3Re2C with chiral structure and the superconducting transition temperature Tc is about 6.2 K. Detailed characterizations and analysis indicate that W3Re2C is a bulk type-II BCS superconductor with full isotropic gap. Moreover, first-principles calculations indicate that the electron-phonon coupling primarily arises from interactions between W/Re 5d electronic states and their low-frequency phonons. Furthermore, the breaking of inversion symmetry in W3Re2C…

Relativistic Atomic Effects of Dark Matter Electron Scattering
Shao-Feng Ge, Jie Sheng, Chuan-Yang Xing
https://arxiv.org/abs/2509.14534 https://arxiv.org/…

Relativistic Atomic Effects of Dark Matter Electron Scattering
The dark matter scattering with atomic bound electrons is a crucial avenue for exploring the sub-GeV mass range. If not handled properly, even negative values can arise in the scattering matrix element squared or equivalently the differential cross section in extreme cases. Starting from quantum field theory, we establish a theoretically consistent formalism to account for the atomic effects. Especially, we investigate the difference between the non-relativistic and relativistic calculations to…

Revisiting the Abundance of Topological Materials
Hossein Mirhosseini, Luis Elcoro, Andreas Kn\"upfer, Thomas D. K\"uhne
https://arxiv.org/abs/2507.10736

Revisiting the Abundance of Topological Materials
The classification of topological materials is revisited using advanced computational workflows that integrate hybrid density functional theory calculations with exact Hartree-Fock exchange. Unlike previous studies, our workflow optimizes atomic configurations obtained from the Materials Project Database, followed by precise electronic structure calculations. Our results based on hybrid density functional theory calculations reveal that only 15\% of materials are topologically nontrivial, which…

Configuration-interaction calculations with density-functional theory molecular orbitals for modeling valence- and core-excited states in molecules
Giorgio Visentin, Francois Mauger
https://arxiv.org/abs/2509.08245

Configuration-interaction calculations with density-functional theory molecular orbitals for modeling valence- and core-excited states in molecules
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states by exploiting the flexibility and account for electron correlation of DFT orbitals compared to the canonical Hartree-Fock analogs. We assess the performance of our approach on the valence- and core-excited electronic states of three molecules with increasing l…

Magnetic dipole moments adjacent to doubly-magic nuclei in self-consistent mean-field theory with realistic spin-isospin and tensor forces
H. Nakada, H. Iwata
https://arxiv.org/abs/2508.12550

Magnetic dipole moments adjacent to doubly-magic nuclei in self-consistent mean-field theory with realistic spin-isospin and tensor forces
Magnetic dipole ($M1$) moments in nuclei neighboring the doubly-magic core are investigated by the self-consistent mean-field (SCMF) approaches allowing the breaking of the time-reversal symmetry. By the SCMF calculations with the M3Y-P6 interaction, which keeps realistic spin-isospin and tensor channels, the $M1$ moments are well reproduced, particularly those in the nuclei adjacent to $jj$-closed magicity. The results are in better agreement with the data than those with the G…

Deformed Schur Indices of BCD-type for N=4 Super Yang-Mills and Symmetric Functions
Gao-fu Ren, Min-xin Huang
https://arxiv.org/abs/2507.11315 https://

Deformed Schur Indices of BCD-type for N=4 Super Yang-Mills and Symmetric Functions
We investigate the deformed Schur index in four dimensional N=4 super Yang-Mills theories with $SO$ and $Sp$ gauge groups, generalizing Hatsuda's recent calculations. We express the deformed Schur index as integrals of Koornwinder polynomials and Macdonald polynomials, then perform the integrals in terms of the normalization constants of Macdonald polynomials. We provide explicit results for some low rank gauge groups and for expansion in a $u$ parameter. We discuss various special limits and t…

Towards a deeper fundamental understanding of (Al,Sc)N ferroelectric nitrides
Peng Chen, Dawei Wang, Alejandro Mercado Tejerina, Keisuke Yazawa, Andriy Zakutayev, Charles Paillard, Laurent Bellaiche
https://arxiv.org/abs/2509.15050

Towards a deeper fundamental understanding of (Al,Sc)N ferroelectric nitrides
Density Functional Theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-allowed analytical expression of the internal energy and having parameters being determined from first principles, to investigate properties and energetics of Al1-xScxN ferroelectric nitrides in their hexagonal forms. These DFT computations and this model predict the existence of two different types of minima, namely …

Theory of Spiral Magnetism in Weyl semimetal SmAlSi
Lasin Thaivalappil, Rahul Verma, Hsin Lin, Bahadur Singh, Shin-Ming Huang
https://arxiv.org/abs/2508.11244 https://

Theory of Spiral Magnetism in Weyl semimetal SmAlSi
Recent neutron scattering and thermodynamic measurements suggest that Weyl electrons in the emergent Weyl semimetal SmAlSi mediate unconventional magnetic interactions and induce spiral magnetic order. In this work, we investigate the nature of these interactions by modelling long-range $f-f$ exchange mediated by itinerant $d$ electrons via the Ruderman-Kittel-Kasuya-Yosida (RKKY) mechanism, employing a material-specific tight-binding Hamiltonian obtained from first-principles calculations. The…

A Note on the Feynman Lectures on Gravitation
Satoshi Nakajima
https://arxiv.org/abs/2509.11799 https://arxiv.org/pdf/2509.11799

A Note on the Feynman Lectures on Gravitation
Following Feynman's lectures on gravitation, we consider the theory of the gravitational (massless spin-2) field in flat spacetime and present the third- and fourth-order Lagrangian densities for the gravitational field. In particular, we present detailed calculations for the third-order Lagrangian density.

Reaction processes of muon-catalyzed fusion in the muonic molecule $dd\mu$ studied with the tractable $T$-matrix model
Qian Wu, Zhu-Fang Cui, Masayasu Kamimura
https://arxiv.org/abs/2508.12783

Reaction processes of muon-catalyzed fusion in the muonic molecule $ddμ$ studied with the tractable $T$-matrix model
Muon-catalyzed fusion has recently regained significant attention due to experimental and theoretical developments being performed. The present authors [Phys. Rev. C {\bf 109} 054625 (2024)] proposed the tractable $T$-matrix model based on the Lippmann-Schwinger equation to approximate the elaborate two- and three-body coupled-channel (CC) calculations [Kamimura, Kino, and Yamashita, Phys. Rev. C {\bf 107}, 034607 (2023)] for the nuclear reaction processes in the muonic molecule $dtμ$, $(dtμ)…

Domain Wall-mediated Interfacial Ferroelectric Switching
Hao-Wen Xu, Wen-Cheng Fan, Jun-Ding Zheng, Cheng-Shi Yao, Ni Zhong, Wen-Yi Tong, Chun-Gang Duan
https://arxiv.org/abs/2508.11997

Domain Wall-mediated Interfacial Ferroelectric Switching
Interfacial ferroelectricity offers a promising platform for ultrafast, low-power memory devices. While previous studies have attributed polarization switching to full-layer sliding, the symmetry constraints pose fundamental limitations. By integrating first-principles calculations, machine learning methods, and experimental validations, we show that domain walls within in-plane polarization break C3 symmetry, enabling polarization switching under out-of-plane electric fields. Local polarizatio…

Suppression of the charge fluctuations by nonlocal correlations close to the Mott transition
Irakli Titvinidze, Julian Stobbe, Marvin Leusch, Georg Rohringer
https://arxiv.org/abs/2507.13288

Suppression of the charge fluctuations by nonlocal correlations close to the Mott transition
In this paper, we investigate the impact of nonlocal correlations on charge fluctuations in the two-dimensional single-band Hubbard model close to the Mott metal-to-insulator transition. At half-filling and for interaction strengths and temperatures where the system is in the Mott insulating phase, charge fluctuations are strongly suppressed. Under these conditions, dynamical mean-field theory (DMFT) calculations predict a strong enhancement of the charge susceptibility at small (electron or ho…

Effects of Defects on Thermal Transport across Solid/Solid Heterogeneous Interfaces
Ershuai Yin, Wenzhu Luo, Lei Wang, Qiang Li
https://arxiv.org/abs/2508.12744 https://

Effects of Defects on Thermal Transport across Solid/Solid Heterogeneous Interfaces
During the fabrication of heterogeneous structures inside chips, impurities and defects are inevitably introduced. However, the mechanism by which defects affect interfacial heat transport remains unclear. In this work, a microscale thermal transport model is developed by combining first-principles calculations with Monte Carlo simulations, explicitly accounting for the effects of defects. The effects of defect concentration and location on thermal transport characteristics are investigated for…

Accelerating Amorphous Alloy Discovery: Data-Driven Property Prediction via General-Purpose Machine Learning Interatomic Potential
Xuhe Gong, Hengbo Zhao, Xiao Fu, Jingchen Lian, Qifan Yang, Ran Li, Ruijuan Xiao, Tao Zhang, Hong Li
https://arxiv.org/abs/2508.11989

Accelerating Amorphous Alloy Discovery: Data-Driven Property Prediction via General-Purpose Machine Learning Interatomic Potential
While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic potentials, trained on data from first-principles calculations, offer a powerful alternative by efficiently approximating the complex three-dimensional potential energy surface with near-DFT accuracy. In this work, we develop a general-purpose machine learning interat…

Cabibbo-suppressed charged-current semileptonic decays of $\Xi_b$ baryons
Zhou Rui, Zhi-Tian Zou, Ya Li, Ying Li
https://arxiv.org/abs/2509.12566 https://a…

Cabibbo-suppressed charged-current semileptonic decays of $Ξ_b$ baryons
We present the first perturbative QCD calculations of the $Ξ_b \to (Λ, Σ)$ transition form factors at leading order in $α_s$, which govern the Cabibbo-suppressed semileptonic decays $Ξ_b \to (Λ, Σ)\ell ν_\ell$ with $\ell = e, μ, τ$. Using these form factors, we evaluate differential and integrated branching fractions and angular observables within the helicity formalism. The branching ratios are predicted to be of order $10^{-4}$ for $Σ$ final states and $10^{-5}$ for $Λ$ final stat…

Thermoelectric properties of defective scandium nitride nanostructures
Luigi Cigarini, Urszula Danuta Wdowik, Dominik Legut
https://arxiv.org/abs/2509.14762 https://

Thermoelectric properties of defective scandium nitride nanostructures
Transition-metal nitrides (TMNs) are currently being studied for potential applications in energy conversion. In this work, we used the Landauer approach to relate the various effects contributing to the thermoelectric efficiency of scandium nitride (ScN) to their microscopic origins. We model the impact of electronic and structural modifications induced by oxygen impurities and spatial vacancies on electronic transport in ScN nanostructures. Taking advantage of the results of our calculations,…

Do large QCD corrections to di-Higgs decay survive parton showering? A study of $HH\to b\bar{b}\gamma\gamma$
Jens Braun, Duarte Fontes, Gudrun Heinrich
https://arxiv.org/abs/2509.13304

Do large QCD corrections to di-Higgs decay survive parton showering? A study of $HH\to b\bar{b}γγ$
While significant effort has been devoted to precision calculations of the production of two Higgs bosons via gluon fusion, the treatment of their decays in this process has only recently begun to attract attention. It has been found that fixed-order QCD corrections to fiducial di-Higgs decay rates involving the $b\bar{b}$ decay channel can be substantial. Considering $HH\to b\bar{b}γγ$, we show that such corrections arise predominantly from sensitivity to soft and collinear QCD radiation at …

Control of magnetic transition, metal-semiconductor transition, and magnetic anisotropy in noncentrosymmetric monolayer Cr$_2$Ge$_2$Se$_3$Te$_3$
Rui-Qi Wang, Tengfei Cao, Tian-Min Lei, Xie Zhang, Yue-Wen Fang
https://arxiv.org/abs/2508.11899

Control of magnetic transition, metal-semiconductor transition, and magnetic anisotropy in noncentrosymmetric monolayer Cr$_2$Ge$_2$Se$_3$Te$_3$
Recent advances in two-dimensional materials have greatly expanded the family of ferromagnetic materials. The well-known 2D ferromagnets, such as CrI$_3$, Cr$_2$Ge$_2$Te$_6$, and Fe$_3$GeTe$_2$ monolayers, are characterized by centrosymmetric crystal structures. In contrast, ferromagnetic ordering in 2D noncentrosymmetric materials remains an underexplored area. Here we report a Janus ferromagnet, Cr$_2$Ge$_2$Se$_3$Te$_3$ with inversion symmetry breaking, through first-principles calculations. …

Implementation of the magnetic force theorem for large-scale calculations of magnon bands: application to yttrium iron garnet
Thorbj{\o}rn Skovhus, Varun Rajeev Pavizhakumari, Thomas Olsen
https://arxiv.org/abs/2507.11374

Implementation of the magnetic force theorem for large-scale calculations of magnon bands: application to yttrium iron garnet
We present an efficient implementation of the magnetic force theorem which allows for direct evaluation of exchange parameters in q-space. The exchange parameters are calculated directly from Bloch states and the implementation does not rely on any mapping onto localized orbitals. This renders the approach well suited for high-throughput computations, where the construction of a localized basis set (for example Wannier functions) often is impractical. We demonstrate the versatility of the metho…

The spectral reconstruction problem for thermal photon and dilepton rates
Anthony Francis
https://arxiv.org/abs/2508.08770 https://arxiv.org/pdf/2508.08770…

The spectral reconstruction problem for thermal photon and dilepton rates
Thermal photon and dilepton rates are important probes for understanding the quark-gluon plasma and QCD at high temperatures. As a consequence there is a strong interest to determine them using lattice QCD calculations. However, this is made difficult as they are related to thermal spectral functions that are not directly accessible through lattice calculations. Instead they are indirectly obtainable through performing an inverse Laplace-type transformation of Euclidean time lattice correlation…

Thermoelectric Properties of Copper-based Chalcopyrite Semiconductors Cu$MX_2$ ($M$ = Al, Ga, and In; $X$ = S, Se, and Te) from First-Principles Calculations
Wu Xiong, Zhonghao Xia, Zhongjuan Han, Dong Yao, Jiangang He
https://arxiv.org/abs/2508.08988

Thermoelectric Properties of Copper-based Chalcopyrite Semiconductors Cu$MX_2$ ($M$ = Al, Ga, and In; $X$ = S, Se, and Te) from First-Principles Calculations
Copper-based chalcopyrite semiconductors have attracted sustained interest owing to their promising thermoelectric (TE) performance, yet the microscopic origins of their TE behavior remain incompletely understood. Here, we systematically investigate the TE properties of Cu$MX_2$ ($M=$ Al, Ga, and In; $X=$ S, Se, and Te) using first-principles calculations. For $p$-type doping, the calculated electrical conductivities ($σ$), hole mobilities ($μ$), Seebeck coefficients ($S$), and power factors …

Contrasting magnetic anisotropy in CrCl3 and CrBr3: A first-principles study
Jiazhuang Si, Shuyuan Liu, Bing Wang, Chongze Wang, Fengzhu Ren, Yu Jia, Jun-Hyung Cho
https://arxiv.org/abs/2509.13824

Contrasting magnetic anisotropy in CrCl3 and CrBr3: A first-principles study
We present a first-principles study of the contrasting easy magnetization axes(EMAs) in the layered chromium trihalides CrCl3 and CrBr3, which exhibit in-plane and out-of-plane EMAs, respectively. Using density-functional theory calculations, we show that the EMA is determined by the interplay between spin-orbit coupling-induced magnetocrystalline anisotropy energy (SOC-MAE) and shape magnetic anisotropy energy(shape-MAE) arising from dipole-dipole interactions. While the Cr d orbitals contribu…

Enhanced anomalous Hall conductivity via Ga doping in Mn\textsubscript{3}Sn and Mn\textsubscript{3}Ge
Chenyue Wen, Danrong Xiong, Chengyi Yang, Dapeng Zhu, Weisheng Zhao
https://arxiv.org/abs/2508.11321

Enhanced anomalous Hall conductivity via Ga doping in Mn\textsubscript{3}Sn and Mn\textsubscript{3}Ge
This study examines the anomalous Hall effect (AHE) in the Heusler series \ce{Mn3Z} (Z=Ga, Ge, Sn), with a particular emphasis on the manipulation of non-collinear antiferromagnetic structures to enhance AHE. By employing density-functional theory and first-principles calculations, we demonstrate that the anomalous Hall conductivity is markedly responsive to electron filling. By strategically doping Ga into \ce{Mn3Sn} and \ce{Mn3Ge} in order to modulate the electron density, a significant incre…

Magnetic Triple-q State in Antiferromagnetic Monolayer Interfaced with Bismuthene
Chia-Ju Chen, Yu-Tung Lin, Chieh-Lin Lee, Nitin Kumar, Hung-Chin Lee, Yen-Hui Lin, Bo-Yao Wang, Stefan Bluegel, Gustav Bihlmayer, Pin-Jui Hsu
https://arxiv.org/abs/2507.12946

Magnetic Triple-q State in Antiferromagnetic Monolayer Interfaced with Bismuthene
We have successfully fabricated the bismuthene covered Mn monolayer on Ag(111) by evaporating Mn atoms onto (pxroot3)-Bi/Ag(111) at room temperature. By using spin-polarized scanning tunneling microscopy (SP-STM), we have resolved the magnetic triple-q (3Q) state. In combination with density-functional theory (DFT) calculations, the 3Q3-like spin texture is the magnetic ground state for the bismuthene covered Mn monolayer/Ag(111). Interestingly, the uniaxial magnetic anisotropy of 3Q3 state tri…

The carbon cost of materials discovery: Can machine learning really accelerate the discovery of new photovoltaics?
Matthew Walker, Keith T. Butler
https://arxiv.org/abs/2507.13246

The carbon cost of materials discovery: Can machine learning really accelerate the discovery of new photovoltaics?
Computational screening has become a powerful complement to experimental efforts in the discovery of high-performance photovoltaic (PV) materials. Most workflows rely on density functional theory (DFT) to estimate electronic and optical properties relevant to solar energy conversion. Although more efficient than laboratory-based methods, DFT calculations still entail substantial computational and environmental costs. Machine learning (ML) models have recently gained attention as surrogates for …

Li /H exchange in solid-state oxide Li-ion conductors
Zhuohan Li, Benjamin X. Lam, Gerbrand Ceder
https://arxiv.org/abs/2509.13477 https://arxiv.org/pdf/2…

Li+/H+ exchange in solid-state oxide Li-ion conductors
Understanding the moisture stability of oxide Li-ion conductors is important for their practical applications in solid-state batteries. Unlike sulfide or halide conductors, oxide conductors generally better resist degradation when in contact with water, but can still undergo topotactic ion exchange between Li ions within the structure and protons in the environment. In this work, we combine density functional theory (DFT) calculations with a machine-learning interatomic potential model to inves…

The alloying of first-principles calculations with quasiparticle methodologies for the converged solution of the quantum many-electron states in the correlated compound Iron monoxide
Suvadip Das
https://arxiv.org/abs/2508.08941

The alloying of first-principles calculations with quasiparticle methodologies for the converged solution of the quantum many-electron states in the correlated compound Iron monoxide
Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such physical properties is momentous for the predictive modelling of physics based thermoelectric and photovoltaic devices. Prior investigations have suggested that incorporation of the so called random phase approximation for the electronic screening interaction…

Revisiting the configurations of hydrogen impurities in SrTiO3: Insights from first-principles local vibration mode calculations
Cai Zenghua, Ma Chunlan
https://arxiv.org/abs/2507.05752

Revisiting the configurations of hydrogen impurities in SrTiO3: Insights from first-principles local vibration mode calculations
The specific configurations of hydrogen impurities in SrTiO3 (STO) are still ambiguous. In this study, we systematically investigate the configurations and vibrational properties of hy-drogen impurities in cubic STO using first-principles local vibration mode calculations. Em-ploying the appropriate hybrid exchange correlation functional with the fraction of exact ex-change setting to 0.2, we revisit the interstitial hydrogen (Hi), Hi complexes (2Hi), and various intrinsic cation vacancy comple…

High-throughput screening of spin Hall conductivity in 2D materials
Fu Li, Xiaoxiong Liu, Vikrant Chaudhary, Ruiwen Xie, Chen Shen, Hao Wang, Hongbin Zhang
https://arxiv.org/abs/2509.13204

High-throughput screening of spin Hall conductivity in 2D materials
Two-dimensional (2D) materials with large spin Hall effect (SHE) have attracted significant attention due to their potential applications in next-generation spintronic devices. In this work, we perform high-throughput (HTP) calculations to obtain the spin Hall conductivity (SHC) of 4486 non-magnetic compounds in the \texttt{2Dmatpedia} database and identify six materials with SHC exceeding $500\,(\hbar/e)\,(\mathrm{S/cm})$, surpassing those of previously known materials. Detailed analysis revea…

MOFSimBench: Evaluating Universal Machine Learning Interatomic Potentials In Metal--Organic Framework Molecular Modeling
Hendrik Kra{\ss}, Ju Huang, Seyed Mohamad Moosavi
https://arxiv.org/abs/2507.11806

MOFSimBench: Evaluating Universal Machine Learning Interatomic Potentials In Metal--Organic Framework Molecular Modeling
Universal machine learning interatomic potentials (uMLIPs) have emerged as powerful tools for accelerating atomistic simulations, offering scalable and efficient modeling with accuracy close to quantum calculations. However, their reliability and effectiveness in practical, real-world applications remain an open question. Metal-organic frameworks (MOFs) and related nanoporous materials are highly porous crystals with critical relevance in carbon capture, energy storage, and catalysis applicatio…

Origin of Reverse Size Effect in Ferroelectric Hafnia Thin Films
Tianyuan Zhu, Shi Liu
https://arxiv.org/abs/2509.12952 https://arxiv.org/pdf/2509.12952

Origin of Reverse Size Effect in Ferroelectric Hafnia Thin Films
The persistence of ferroelectricity in ultrathin HfO$_2$ films challenges conventional theories, particularly given the paradoxical observation that the out-of-plane lattice spacing increases with decreasing thickness. We resolve this puzzle by revealing that this anomalous lattice expansion is counterintuitively coupled to suppressed out-of-plane polarization. First-principles calculations combined with analytical modeling identify two mechanisms behind this expansion: a negative longitudinal …

Beyond conventional half-metals: gapless states and spin gapless semiconducting behavior in X$_2$MnGa (X = Ti, Ir) Heusler compounds
N. Bouteldja, N. Hacini, I. Ouadha, H. Rached
https://arxiv.org/abs/2509.12803

Beyond conventional half-metals: gapless states and spin gapless semiconducting behavior in X$_2$MnGa (X = Ti, Ir) Heusler compounds
The search for high-performance spintronic materials motivates the exploration of Heusler alloys with unconventional electronic properties. Using density functional theory with Hubbard correction (DFT+$U$, $U = 4$~eV), we investigate X$_2$MnGa (X = Ti, Ir) alloys, which stabilize in the ferromagnetic L2$_1$-type structure with strong thermodynamic stability. Electronic structure calculations reveal contrasting behaviors: Ti$_2$MnGa transitions from a metallic L2$_1$-type phase to a spin gapless…