Tootfinder

Addressing Phase Discrepancies in Functional Data: A Bayesian Approach for Accurate Alignment and Smoothing
Jacopo Gardella, Raffaele Argiento, Alessandro Casa, Alessia Pini
https://arxiv.org/abs/2506.14650

Addressing Phase Discrepancies in Functional Data: A Bayesian Approach for Accurate Alignment and Smoothing
In many real-world applications, functional data exhibit considerable variability in both amplitude and phase. This is especially true in biomechanical data such as the knee flexion angle dataset motivating our work, where timing differences across curves can obscure meaningful comparisons. Curves of this study also exhibit substantial variability from one another. These pronounced differences make the dataset particularly challenging to align properly without distorting or losing some of the i…

Anomaly freedom in effective Loop Quantum Cosmology refined: extended functional dependence of the counter-terms
Maxime De Sousa, Aur\'elien Barrau, Killian Martineau
https://arxiv.org/abs/2506.14308

Anomaly freedom in effective Loop Quantum Cosmology refined: extended functional dependence of the counter-terms
Instead of assuming that they depend only on the background variables, we investigate the hypothesis that counter-terms appearing in the deformed algebra approach to loop quantum cosmology depend on the full phase-space variables. We derive the associated anomalies and solve the entire system in several specific cases. New restrictions on the generalized holonomy corrections are obtained.

Towards construction of microscopic model for smart coating of a solid surface
O. Pizio
https://arxiv.org/abs/2506.14628 https://arxi…

Towards construction of microscopic model for smart coating of a solid surface
The density functional approach for classical associating fluids is used to explore the wetting phase diagrams for model systems consisting of water and graphite-like solid surfaces chemically modified by a small amount of grafted chain molecules. The water-like fluid model is adopted from the work of Clark et al. [Mol. Phys., 104, 3561 (2006)]. It very well describes the bulk water vapor-liquid coexistence. Each chain molecule consists of tangentially bonded hard sphere segments. We focus on t…

Molecular Control of Floquet Topological Phase in Non-adiabatic Thouless Pumping
Ruiyi Zhou, Yosuke Kanai
https://arxiv.org/abs/2506.12147 https://

Molecular Control of Floquet Topological Phase in Non-adiabatic Thouless Pumping
Nonadiabatic Thouless pumping of electrons is studied in the framework of topological Floquet engineering, particularly focused on how changes to chemical moieties can control the emergence of the Floquet topological phase. We employ real-time time-dependent density functional theory to investigate the extent to which the topological invariant, the winding number, is impacted by molecular-level changes to trans-polyacetylene. In particular, several substitutions to trans-polyacetylene are studi…

Robustness of Floquet topological phase at room temperature: a first-principles dynamics study
Ruiyi Zhou, Yosuke Kanai
https://arxiv.org/abs/2506.12005 ht…

Robustness of Floquet topological phase at room temperature: a first-principles dynamics study
Nonadiabatic Thouless pumping of electrons is studied within the framework of topological Floquet engineering, particularly focused on how atomic lattice dynamics affect the emergent Floquet topological phase in trans-polyacetylene under the driving electric field. As similarly done in the earlier work [Zhou and Kanai, J. Phys. Chem. Lett., 12, 4496 (2021)], the real-time time-dependent density functional theory and Ehrenfest dynamics simulations were used to investigate the extent to which the…

This https://arxiv.org/abs/2402.15474 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_hepp…

Functional renormalization group study of the quark-meson model with omega and rho vector mesons
We employ the functional renormalization group flow equations to investigate the phase structure of the two-flavor quark-meson model in the presence of a finite isospin chemical potential, incorporating interactions with omega and rho vector mesons. For comparison, we also compute the phase diagram in the chiral limit using the mean-field approximation. Our findings demonstrate that omega and rho mesons affect the phase structure in markedly distinct ways, and the introduction of an isospin che…

Gapless superfluidity in neutron stars: Normal-fluid fraction
Valentin Allard, Nicolas Chamel
https://arxiv.org/abs/2506.10649 https://

Gapless superfluidity in neutron stars: Normal-fluid fraction
Our previous investigation within the time-dependent nuclear energy-density functional theory showed that the nuclear superfluids contained inside cold neutron stars could become gapless under certain circumstances. The absence of a gap in the energy spectrum of quasiparticle excitations leads to a specific heat that is comparable to that in the normal phase in sharp contrast with the exponential suppression in the BCS phase of type $^1S_0$ pairing. Here, we further study gapless superfluidity …

Electronic Temperature-Driven Phase Stability and Structural Evolution of Iron at High Pressure
S. Azadi, S. M. Vinko
https://arxiv.org/abs/2506.01809 http…

Electronic Temperature-Driven Phase Stability and Structural Evolution of Iron at High Pressure
We present Gibbs free-energy phase diagrams for compressed iron within a pressure range of 20 to 300 GPa and electronic temperature up to 3 eV obtained using finite-temperature density functional and density functional perturbation theories. Our results for bcc, fcc, and hcp phases predict solid-solid phase transitions in iron driven purely by electronic entropy and temperature. We found a phase transition from hcp to bcc at pressures above 200 GPa, which depends on the electronic temperature. …

This https://arxiv.org/abs/2501.11443 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_mat…

On the hierarchy of plate models for a singularly perturbed multi-well nonlinear elastic energy
In the celebrated work of Friesecke, James and Müller '06 the authors derive a hierarchy of models for plates by carefully analyzing the $Γ$-convergence of the rescaled nonlinear elastic energy. The key ingredient of their proofs is the rigidity estimate proved in an earlier work of theirs. Here we consider the case in which the elastic energy has a multi-well structure: this type of functional arises, for example, in the study of solid-solid phase transitions. Since the rigidity estimate fai…

This https://arxiv.org/abs/2505.16779 has been replaced.
initial toot: https://mastoxiv.page/@a…

Phase engineering of MoS$_2$ monolayers: A pathway to enhanced lithium-polysulfide battery performance
This study explores the potential of MoS$_2$ polymorphs, specifically the semiconducting 2H phase and the metallic 1T$^\prime$ phase, as anchoring materials to enhance the electrochemical performance of lithium-sulfur (Li--S) batteries. Using density functional theory calculations, we show that 1T$^\prime$-MoS$_2$ exhibits stronger Li--S interactions, greater charge transfer, and enhanced catalytic activity compared to its 2H counterpart, effectively suppressing polysulfide dissolution and faci…

This https://arxiv.org/abs/2504.07180 has been replaced.
initial toot: https://mastoxiv.page/@arX…

Fixed Point Stability Switches from Attractive to Repulsive at 2d Pomeranchuk/Stoner Instabilities via Field-Theoretical RG
We study an interacting two-flavor fermionic system via field-theoretical functional renormalization group (RG). Each flavor, labeled by $\pm$, has a dispersion of $E^{\pm}=c k^{2α}-μ^\pm$ with tunable real exponent $α>0$. The effective theory is parametrized by intra-flavor and inter-flavor interactions, preserving global U(1) $\times$ U(1) symmetry, which can be enhanced to U(2). The U(2) symmetric system has a Fermi liquid phase and two possible instabilities, leading to spontaneous spati…

The isostructural alpha-gamma phase transition in cerium from the perspective of meta-generalized gradient approximations
Ashesh Giri, Chandra Shahi, Adrienn Ruzsinszky
https://arxiv.org/abs/2506.03578

The isostructural alpha-gamma phase transition in cerium from the perspective of meta-generalized gradient approximations
Meta-generalized gradient approximations (meta-GGAs) on the third rung of the functional hierarchy are gaining increasing relevance for the electronic structure. Meta-GGAs are constructed from numerous ingredients including the orbital kinetic energy density that make them more flexible than generalized gradient approximations (GGAs) including the heavily used PBE-GGA. Still, most meta-GGAs cope with the expected limitations of a semilocal density functional when band gaps or localization of el…

Stochastic inflation as a superfluid
Gianmassimo Tasinato
https://arxiv.org/abs/2506.03860 https://arxiv.org/pdf/2506.03860

Stochastic inflation as a superfluid
We point out that inflationary superhorizon fluctuations can be effectively described by a set of equations analogous to those governing a superfluid. This is achieved through a functional Schrödinger approach to the evolution of the inflationary wavefunction, combined with a suitable coarse-graining procedure to capture large-scale dynamics. The irrotational fluid velocity is proportional to the gradient of the wavefunction phase. Marginalizing over short superhorizon modes introduces an exte…

This https://arxiv.org/abs/2504.11584 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_nli…

Variational Principle for Optical Phase
{The problem of laser beam concentration in a focal spot via wavefront variations is formulated as a maximization of the $beam$ $propagation$ $functional$ defined as the light power passing through aperture of an arbitrary shape located in the far field. Variational principle provides the necessary and sufficient conditions for at least the $local$ $maximum$ of the $beam$ $propagation$ $functional$. The wavefront shape is obtained as exact solution of nonlinear integral equation.}

Topological phase control in Mn1-xGexBi2Te4 via spin-orbit coupling and magnetic configuration engineering
A. M. Shikin, N. L. Zaitsev, A. V. Eryzhenkov, R. V. Makeev, T. P. Estyunina, D. A. Estyunin, A. V. Tarasov
https://arxiv.org/abs/2506.00511

Topological phase control in Mn1-xGexBi2Te4 via spin-orbit coupling and magnetic configuration engineering
Magnetic topological systems based on MnBi2Te4 have recently attracted significant attention due to their rich interplay between magnetism and topological electronic states. In this work, using density functional theory (DFT), we investigate topological phase transitions (TPTs) in Mn1-xGexBi2Te4 compounds with both ferromagnetic (FM) and antiferromagnetic (AFM) ordering under variations of spin-orbit coupling (SOC) strength and uniaxial strain along the c axis. We show that the emergence of a W…

Photocurrent detected 2D spectroscopy via pulse shaper: insights and strategies for optimally untangling the nonlinear response
E. Amarotti, L. Bolzonello, S. -H. Lee, D. Zigmantas, N. -G. Park, N. van Hulst, T. Pullerits
https://arxiv.org/abs/2506.02342

Photocurrent detected 2D spectroscopy via pulse shaper: insights and strategies for optimally untangling the nonlinear response
Action-detected two-dimensional electronic spectroscopy (A-2DES) provides valuable insights into ultrafast dynamics within functional materials and devices by measuring incoherent signals like photocurrent. This work details the implementation and optimization of a pulse-shaper-based A-2DES setup, focusing on methodological strategies crucial for acquiring high-fidelity data. We present a comprehensive analysis of phase modulation routines, elucidating the critical interplay between pattern par…

Machine Learning-Guided Discovery of Temperature-Induced Solid-Solid Phase Transitions in Inorganic Materials
Cibr\'an L\'opez, Joshua Ojih, Ming Hu, Josep Lluis Tamarit, Edgardo Saucedo, Claudio Cazorla
https://arxiv.org/abs/2506.01449

Machine Learning-Guided Discovery of Temperature-Induced Solid-Solid Phase Transitions in Inorganic Materials
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal management technologies. However, their prediction is computationally intensive due to the need to account for finite-temperature effects. Here, we present an uncertainty-aware machine-learning-guided framework for high-throughput prediction of temperature-induce…

Strain-Induced Modulation of Spin Splitting and Persistent Spin Textures in Low-Symmetry 2D Hybrid Perovskites: A case study of RP phase
Shantanu Pathak, Saswata Bhattacharya
https://arxiv.org/abs/2506.01697

Strain-Induced Modulation of Spin Splitting and Persistent Spin Textures in Low-Symmetry 2D Hybrid Perovskites: A case study of RP phase
We report the observation of a persistent spin texture (PST) in pseudo-2D hybrid perovskite, characterized by significant spin splitting strength on the order of \(3 \, \text{eV} \cdot \textÅ\). Using first-principles density functional theory (DFT) calculations, complemented by a \(\mathbf{k} \cdot \mathbf{p}\) model analysis, we validate the presence of PST and its robustness under various conditions. The material's non-centrosymmetric nature and strong spin-orbit coupling ensure uniform spi…