Tootfinder

CoP: Agentic Red-teaming for Large Language Models using Composition of Principles
Chen Xiong, Pin-Yu Chen, Tsung-Yi Ho
https://arxiv.org/abs/2506.00781 ht…

CoP: Agentic Red-teaming for Large Language Models using Composition of Principles
Recent advances in Large Language Models (LLMs) have spurred transformative applications in various domains, ranging from open-source to proprietary LLMs. However, jailbreak attacks, which aim to break safety alignment and user compliance by tricking the target LLMs into answering harmful and risky responses, are becoming an urgent concern. The practice of red-teaming for LLMs is to proactively explore potential risks and error-prone instances before the release of frontier AI technology. This …

Tunable direct bandgap and optical response in \ch{Mo_{1-x}W_xS2} monolayer alloys: A first-principles investigation
Kevin Ndang Amassa, Jean-Pierre Tchapet Njafa, Anne Justine Etindele, Chetty Nithaya, Serge Guy Nana Engo
https://arxiv.org/abs/2506.01464

Tunable direct bandgap and optical response in \ch{Mo_{1-x}W_xS2} monolayer alloys: A first-principles investigation
This study presents a comprehensive first-principles investigation of the structural, electronic and optical properties of monolayer \ch{Mo_{1-x}W_xS2} alloys, systematically exploring the full compositional range ($x=0$ to $1$) using density functional theory (DFT). We establish that these alloys are thermodynamically stable and maintain the characteristic 2H crystal structure with minimal structural perturbation upon alloying. A key finding is the preservation of a direct bandgap at the $K$-p…

Hugging Face CEO Clément Delangue says open-source AI is vital for US innovation and the US risks losing the AI race to China if it falls behind in open source (Clément Delangue/VentureBeat)
https://venturebeat.com/ai/why-open-source-ai-became-an-american-…

Why open-source AI became an American national priority
To reflect democratic principles, AI must be built in the open. If the U.S. wants to lead the AI race, it must lead the open-source AI race.

Bridging UI Design and chatbot Interactions: Applying Form-Based Principles to Conversational Agents
Sanjay Krishna Anbalagan, Xinrui Nie, Umesh Mohan, Vijay Kumar Kanamarlapudi, Anughna Kommalapati, Xiaodan Zhao
https://arxiv.org/abs/2507.01862

Bridging UI Design and chatbot Interactions: Applying Form-Based Principles to Conversational Agents
Domain specific chatbot applications often involve multi step interactions, such as refining search filters, selecting multiple items, or performing comparisons. Traditional graphical user interfaces (GUIs) handle these workflows by providing explicit "Submit" (commit data) and "Reset" (discard data) actions, allowing back-end systems to track user intent unambiguously. In contrast, conversational agents rely on subtle language cues, which can lead to confusion and incomplete context management…

LLM Agents Should Employ Security Principles
Kaiyuan Zhang, Zian Su, Pin-Yu Chen, Elisa Bertino, Xiangyu Zhang, Ninghui Li
https://arxiv.org/abs/2505.24019

LLM Agents Should Employ Security Principles
Large Language Model (LLM) agents show considerable promise for automating complex tasks using contextual reasoning; however, interactions involving multiple agents and the system's susceptibility to prompt injection and other forms of context manipulation introduce new vulnerabilities related to privacy leakage and system exploitation. This position paper argues that the well-established design principles in information security, which are commonly referred to as security principles, should be…

Equation of State and First Principles Prediction of the Vibrational Matrix Shift of Solid Parahydrogen
Alexander Ibrahim, Lecheng Wang, Tom Halverson, Robert J Le Roy, Pierre-Nicholas Roy
https://arxiv.org/abs/2506.01294

Equation of State and First Principles Prediction of the Vibrational Matrix Shift of Solid Parahydrogen
We generate the equation of state (EOS) of solid parahydrogen using a path-integral Monte Carlo (PIMC) simulation based on a highly accurate first-principles adiabatic hindered rotor (AHR) potential energy curve for the \para dimer. The EOS curves for the fcc and hcp structures of solid parahydrogen near the equilibrium density show that the hcp structure is the more stable of the two, in agreement with experiment. To accurately reproduce the structural and energy properties of solid parahydrog…

This looks very cool.
'OpenAIRE in collaboration with Area Science Park organizes a hands-on workshop titled “Where LEGO Meets FAIR Data,” designed to introduce the principles of FAIR data through a creative, interactive simulation using LEGO metaphors.'
https://www.

Renormalized variational principles and Hardy-type inequalities
Satyanad Kichenassamy (LMR)
https://arxiv.org/abs/2507.02486 https://…

Renormalized variational principles and Hardy-type inequalities
Let $Ω\subset{\mathbb R}^2$ be a bounded domain on which Hardy's inequality holds. We prove that $[\exp(u^2)-1]/δ^2\in L^1(Ω)$ if $u\in H^1_0(Ω)$, where $δ$ denotes the distance to $\partialΩ$. The corresponding higher-dimensional result is also given. These results contain both Hardy's and Trudinger's inequalities, and yield a new variational characterization of the maximal solution of the Liouville equation on smooth domains, in terms of a renormalized functional. A global $H^1$ bound o…

Refinements of provability and consistency principles for the second incompleteness theorem
Taishi Kurahashi
https://arxiv.org/abs/2507.00955 https://

Refinements of provability and consistency principles for the second incompleteness theorem
This paper continues the author's previous study \cite{Kura20}, showing that several weak principles inspired by non-normal modal logic suffice to derive various refined forms of the second incompleteness theorem. Among the main results of the present paper, we show that the set $\{\mathbf{E},\mathbf{C}, \mathbf{D3}\}$ suffices to establish the unprovability of the consistency statement $\neg\, \mathrm{Pr}_T(\ulcorner 0=1 \urcorner)$. We also prove that the set $\{\mathbf{E}^{\mathrm{U}}, \math…

This https://arxiv.org/abs/2505.13182 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_csLO_…

Information Science Principles of Machine Learning: A Causal Chain Meta-Framework Based on Formalized Information Mapping
[Objective] This study focuses on addressing the current lack of a unified formal theoretical framework in machine learning, as well as the deficiencies in interpretability and ethical safety assurance. [Methods] A formal information model is first constructed, utilizing sets of well-formed formulas to explicitly define the ontological states and carrier mappings of typical components in machine learning. Learnable and processable predicates, along with learning and processing functions, are in…

Tailoring hard magnetic properties of Fe2MnSn Heusler alloy via interstitial modification: A first-principles approach
Junaid Jami, Rohit Pathak, N. Venkataramani, K. G. Suresh, Amrita Bhattacharya
https://arxiv.org/abs/2507.01832

Tailoring hard magnetic properties of Fe2MnSn Heusler alloy via interstitial modification: A first-principles approach
We employ first-principles calculations to explore interstitial engineering as a strategy to tailor the hard magnetic properties of Fe2MnSn Heusler alloy, establishing its potential as a rare-earth-free permanent magnet. By introducing light interstitial elements -- B, C, H, N, O, and F -- at varying concentrations (1.56-12.5 at%), we uncover significant enhancements in structural stability, magnetization, Curie temperature, and magnetocrystalline anisotropy. These dopants preferentially occupy…

The 2p order Heisenberg-Pauli-Weyl uncertainty principles related to the offset linear canonical transform
Jia-Yin Peng, Bing-Zhao Li
https://arxiv.org/abs/2507.00010

The 2p order Heisenberg-Pauli-Weyl uncertainty principles related to the offset linear canonical transform
The uncertainty principle is one of the fundamental tools for time-frequency analysis in harmonic analysis, revealing the intrinsic trade-off between time and frequency resolutions. With the continuous development of various advanced time-frequency analysis methods based on the Fourier transform, investigating uncertainty principles associated with these methods has become one of the most interesting topics. This paper studies the uncertainty principles related to the offset linear canonical tr…

Physical Observers and Quantum Reconstructions
Dorian Daimer, Susanne Still
https://arxiv.org/abs/2506.01561 https://arxiv.org/pdf/25…

Physical Observers and Quantum Reconstructions
There is a multitude of interpretations of quantum mechanics, but foundational principles are lacking. Relational quantum mechanics views the observer as a physical system, which allows for an unambiguous interpretation as all axioms are purely operational, describing the observer's information acquisition. The approach, however, is based on the premise that the observer retains only predictive information about the observed system. Here, we justify this premise using the following principle: P…

This https://arxiv.org/abs/2502.09716 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_csCY_…

Principles and Policy Recommendations for Comprehensive Genetic Data Governance
Genetic data collection has become ubiquitous, producing genetic information about health, ancestry, and social traits. However, unregulated use, especially amid evolving scientific understanding, poses serious privacy and discrimination risks. These risks are intensified by advancing AI, particularly multi-modal systems integrating genetic, clinical, behavioral, and environmental data. In this work, we organize the uses of genetic data along four distinct "pillars", and develop a risk assessme…

CiteEval: Principle-Driven Citation Evaluation for Source Attribution
Yumo Xu, Peng Qi, Jifan Chen, Kunlun Liu, Rujun Han, Lan Liu, Bonan Min, Vittorio Castelli, Arshit Gupta, Zhiguo Wang
https://arxiv.org/abs/2506.01829

CiteEval: Principle-Driven Citation Evaluation for Source Attribution
Citation quality is crucial in information-seeking systems, directly influencing trust and the effectiveness of information access. Current evaluation frameworks, both human and automatic, mainly rely on Natural Language Inference (NLI) to assess binary or ternary supportiveness from cited sources, which we argue is a suboptimal proxy for citation evaluation. In this work we introduce CiteEval, a citation evaluation framework driven by principles focusing on fine-grained citation assessment wit…

This https://arxiv.org/abs/2505.21581 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_csRO_…

CogAD: Cognitive-Hierarchy Guided End-to-End Autonomous Driving
While end-to-end autonomous driving has advanced significantly, prevailing methods remain fundamentally misaligned with human cognitive principles in both perception and planning. In this paper, we propose CogAD, a novel end-to-end autonomous driving model that emulates the hierarchical cognition mechanisms of human drivers. CogAD implements dual hierarchical mechanisms: global-to-local context processing for human-like perception and intent-conditioned multi-mode trajectory generation for cogn…

Fluent APIs Are More Than Just Chaining
https://poutsma-principles.com/blog/2025/05/20/method-chaining/

The algebraic small object argument as a saturation
Evan Cavallo, Christian Sattler
https://arxiv.org/abs/2506.02759 https://arxiv.or…

The algebraic small object argument as a saturation
We analyze the structure of left maps in algebraic weak factorization systems constructed using Garner's algebraic small object argument. We find that any left map can be constructed from generators in Bourke and Garner's double category of left maps by operations that parallel the classical cell-complex-forming operations of Quillen's small object argument (coproducts, cobase changes, transfinite composites, and retracts). Our main theorems are phrased as "saturation" principles, which express…

Tool-Assisted Conformance Checking to Reference Process Models
Bernhard Rumpe, Max Stachon, Sebastian St\"uber, Valdes Voufo
https://arxiv.org/abs/2508.00738 https://

Tool-Assisted Conformance Checking to Reference Process Models
Reference models convey best practices and standards. The reference frameworks necessitate conformance checks to ensure adherence to established guidelines and principles, which is crucial for maintaining quality and consistency in various processes. This paper explores automated conformance checks for concrete process models against reference models using causal dependency analysis of tasks and events. Existing notions of conformance checking for process models focus on verifying process execu…

Uncertainty principles associated with the linear canonical Dunkl transform
Umamaheswari S, Sandeep Kumar Verma
https://arxiv.org/abs/2507.00530 https://…

Uncertainty principles associated with the linear canonical Dunkl transform
In this paper, we establish analogs of Miyachi, Cowling-Price, and Heisenberg-Pauli-Weyl uncertainty principles in the framework of the linear canonical Dunkl transform. We also obtain some weighted inequalities, such as Nash, Clarkson, Donoho-Stark, and Matolcsi-Szucs type inequalities.

An Introduction to Algebraic Combinatorics
Darij Grinberg
https://arxiv.org/abs/2506.00738 https://arxiv.org/pdf/2506.00738

An Introduction to Algebraic Combinatorics
This is an introduction to algebraic combinatorics, written for a quarter-long graduate course. It starts with a rigorous introduction to formal power series with some combinatorial applications, then discusses integer partitions (proving Jacobi's triple product identity), permutations (Lehmer codes, cycles) and subtractive methods (alternating sums, cancellations and inclusion-exclusion principles, with a particular focus on sign-reversing involutions and determinants). The last chapter introd…

Variational principles for BS dimension of subsets under amenable group actions
Zhongxuan Yang
https://arxiv.org/abs/2507.00703 https://

Variational principles for BS dimension of subsets under amenable group actions
In this manuscript, we focus on the investigation of the BS dimension and BS packing dimension under amenable group actions. Firstly, we obtain two Bowen's equations which illustrate the relation of BS dimension to the Pesin-Pitskel topological pressure under amenable group actions, and BS packing dimension to the packing topological pressure under amenable group actions. Moreover, we establish the variational principle and inverse variational principle for BS dimension and BS packing dimension…

An Overview of GPU-based First-Order Methods for Linear Programming and Extensions
Haihao Lu, Jinwen Yang
https://arxiv.org/abs/2506.02174 https://

An Overview of GPU-based First-Order Methods for Linear Programming and Extensions
The rapid progress in GPU computing has revolutionized many fields, yet its potential in mathematical programming, such as linear programming (LP), has only recently begun to be realized. This survey aims to provide a comprehensive overview of recent advancements in GPU-based first-order methods for LP, with a particular focus on the design and development of cuPDLP. We begin by presenting the design principles and algorithmic foundation of the primal-dual hybrid gradient (PDHG) method, which f…

This https://arxiv.org/abs/2505.20760 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_csIT_…

Polarforming for Wireless Networks: Opportunities and Challenges
Polarforming emerges as a promising technique for manipulating the polarization of electromagnetic (EM) waves by shaping the polarization of an antenna into a desired state. By dynamically adjusting antenna polarization, polarforming enables real-time polarization matching or mismatching with received EM waves, thereby leveraging polarization degrees of freedom (DoFs) to enhance wireless communication performance. In this article, we first present an overview of the fundamental principles and d…

Adaptive Exploration in Lenia with Intrinsic Multi-Objective Ranking
Niko Lorantos, Lee Spector
https://arxiv.org/abs/2506.02990 https://

Adaptive Exploration in Lenia with Intrinsic Multi-Objective Ranking
Artificial life aims to understand the fundamental principles of biological life by creating computational models that exhibit life-like properties. Although artificial life systems show promise for simulating biological evolution, achieving open-endedness remains a central challenge. This work investigates mechanisms to promote exploration and unbounded innovation within evolving populations of Lenia continuous cellular automata by evaluating individuals against each other with respect to dist…

Entropy Analysis of Dark Matter Halo Structures
Abdelhakim Benkrane
https://arxiv.org/abs/2507.02610 https://arxiv.org/pdf/2507.02610…

Entropy Analysis of Dark Matter Halo Structures
In this study, we aim to derive the entropy associated with a dark matter halo modeled using a double (broken) power-law density profile. Our approach is inspired by the pioneering work of Verlinde, who proposed that gravity may not be a fundamental force but rather an emergent phenomenon rooted in entropic principles. To investigate this idea, we examine four different dark matter halo profiles: the Dehnen-type, Hernquist, Jaffe, Plummer sphere, and the perfect sphere. Using these profiles, we…

The hunt for research data: Development of an open-source workflow for tracking institutionally-affiliated research data publications
Bryan M. Gee
https://arxiv.org/abs/2507.01228

The hunt for research data: Development of an open-source workflow for tracking institutionally-affiliated research data publications
The ability to find data is central to the FAIR principles underlying research data stewardship. As with the ability to reuse data, efforts to ensure and enhance findability have historically focused on discoverability of data by other researchers, but there is a growing recognition of the importance of stewarding data in a fashion that makes them FAIR for a wide range of potential reusers and stakeholders. Research institutions are one such stakeholder and have a range of motivations for disco…

A Vertical Approach to Designing and Managing Sustainable Heterogeneous Edge Data Centers
Aikaterini Maria Panteleaki, Varatheepan Paramanayakam, Vasileios Pentsos, Andreas Karatzas, Spyros Tragoudas, Iraklis Anagnostopoulos
https://arxiv.org/abs/2506.01712

A Vertical Approach to Designing and Managing Sustainable Heterogeneous Edge Data Centers
The increasing demand for Artificial Intelligence (AI) computing poses significant environmental challenges, with both operational and embodied carbon emissions becoming major contributors. This paper presents a carbon-aware holistic methodology for designing and managing sustainable Edge Data Centers (EDCs), based on three design principles that challenge the state-of-the-art optimization paradigms. Our approach employs vertical integration across the architecture, system, and runtime layers, …

Rust Implementation of Finite Element Exterior Calculus on Coordinate-Free Simplicial Complexes
Luis Wirth
https://arxiv.org/abs/2506.02429 https://…

Rust Implementation of Finite Element Exterior Calculus on Coordinate-Free Simplicial Complexes
This thesis presents the development of a novel finite element library in Rust based on the principles of Finite Element Exterior Calculus (FEEC). The library solves partial differential equations formulated using differential forms on abstract, coordinate-free simplicial complexes in arbitrary dimensions, employing an intrinsic Riemannian metric derived from edge lengths via Regge Calculus. We focus on solving elliptic Hodge-Laplace eigenvalue and source problems on the nD de Rham complex. We …

This https://arxiv.org/abs/2504.03273 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_…

The EMPI Code for Plasma-Induced Effects on Radio Waves I: Non-Magnetized Media and Applications to Fast Radio Bursts
Electromagnetic waves undergo modifications as they propagate through plasma. We present EMPI (ElectroMagnetic-wave Plasma Interaction), a three-dimensional numerical framework designed to simulate the interaction between radio signals and cold plasma. With input plasma density profiles, intrinsic radio signals, and the time and frequency resolutions of the telescope, the code synthesizes observed signals using first-principles calculations. EMPI is capable of modeling a wide range of plasma di…

How to tell a vibe coder of lying when they say they check their code.
People who will admit to using LLMs to write code will usually claim that they "carefully check" the output since we all know that LLM code has a lot of errors in it. This is insufficient to address several problems that LLMs cause, including labor issues, digital commons stress/pollution, license violation, and environmental issues, but at least it's they are checking their code carefully we shouldn't assume that it's any worse quality-wise than human-authored code, right?
Well, from principles alone we can expect it to be worse, since checking code the AI wrote is a much more boring task than writing code yourself, so anyone who has ever studied human-computer interaction even a little bit can predict people will quickly slack off, stating to trust the AI way too much, because it's less work. I'm a different domain, the journalist who published an entire "summer reading list" full of nonexistent titles is a great example of this. I'm sure he also intended to carefully check the AI output, but then got lazy. Clearly he did not have a good grasp of the likely failure modes of the tool he was using.
But for vibe coders, there's one easy tell we can look for, at least in some cases: coding in Python without type hints. To be clear, this doesn't apply to novice coders, who might not be aware that type hints are an option. But any serious Python software engineer, whether they used type hints before or not, would know that they're an option. And if you know they're an option, you also know they're an excellent tool for catching code defects, with a very low effort:reward ratio, especially if we assume an LLM generates them. Of the cases where adding types requires any thought at all, 95% of them offer chances to improve your code design and make it more robust. Knowing about but not using type hints in Python is a great sign that you don't care very much about code quality. That's totally fine in many cases: I've got a few demos or jam games in Python with no type hints, and it's okay that they're buggy. I was never going to debug them to a polished level anyways. But if we're talking about a vibe coder who claims that they're taking extra care to check for the (frequent) LLM-induced errors, that's not the situation.
Note that this shouldn't be read as an endorsement of vibe coding for demos or other rough-is-acceptable code: the other ethical issues I skipped past at the start still make it unethical to use in all but a few cases (for example, I have my students use it for a single assignment so they can see for themselves how it's not all it's cracked up to be, and even then they have an option to observe a pre-recorded prompt session instead).

This https://arxiv.org/abs/2503.02795 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_mat…

Large deviations of SLE(0+) variants in the capacity parameterization
We prove large deviation principles (LDPs) for full chordal, radial, and multichordal SLE(0+) curves parameterized by capacity. The rate function is given by the appropriate variant of the Loewner energy. There are two key novelties in the present work. First, we strengthen the topology in the known chordal LDPs into the topology of full parameterized curves including all curve endpoints. We also obtain LDPs in the space of unparameterized curves. Second, we address the radial case, which requi…

On the Architectural Split and Radio Intelligence Controller Placement in Integrated O-RAN-enabled Non-Terrestrial Networks
Jorge Baranda, Marius Caus, Luis Blanco, Cristian J. Vaca-Rubio, Engin Zeydan, Kapal Dev, Zheng Li, Tomaso DeCola
https://arxiv.org/abs/2507.02680

On the Architectural Split and Radio Intelligence Controller Placement in Integrated O-RAN-enabled Non-Terrestrial Networks
The integration of Terrestrial Networks (TNs) with Non-Terrestrial Networks (NTNs) poses unique architectural and functional challenges due to heterogeneous propagation conditions, dynamic topologies and limited on-board processing capabilities. This paper examines architectural and functional split strategies that are consistent with O-RAN principles for future integrated TN-NTN systems. A taxonomy of split options is proposed that distributes RAN and core functions between satellites and grou…

Structure and flow of low-dimensional water
Maxim Trushin, Daria V. Andreeva, Francois M. Peeters, Kostya S. Novoselov
https://arxiv.org/abs/2507.01301 htt…

Structure and flow of low-dimensional water
Water, a subject of human fascination for millennia, is likely the most studied substance on Earth, with an entire scientific field -- hydrodynamics -- dedicated to understanding water in motion. However, when water flows through one-dimensional or two-dimensional channels, its behavior deviates substantially from the principles of hydrodynamics. This is because reducing the dimensionality of any interacting physical system amplifies interaction effects that are beyond the reach of traditional …

This https://arxiv.org/abs/2501.15088 has been replaced.
link: https://scholar.google.com/scholar?q=a

Dynamic Modulation of Electronic and Optical Properties in GaN Bilayers by Interlayer Sliding
In this study, we present a first-principles investigation of the electronic and optical properties of gallium nitride (GaN) bilayers, focusing on the influence of interlayer sliding and spacing. In contrast to the earlier studies on discrete stacking configurations, we explore the dynamic evolution of the properties during transitions between stable stacking arrangements. Using density functional theory calculations, we systematically analyze the impact of these structural variations on the el…

Electron Excitation Probability in Dielectrics under Two-color Intense Laser Fields
Mizuki Tani, Kenichi L. Ishikawa, Tomohito Otobe
https://arxiv.org/abs/2507.01023

Electron Excitation Probability in Dielectrics under Two-color Intense Laser Fields
Two-color laser fields offer significantly enhanced control over electron excitation dynamics under ultrashort intense laser pulses compared to monochromatic fields. However, their strong nonlinearity necessitates computationally expensive first-principles calculations to accurately predict ionization dynamics. To overcome this challenge, we derive an analytical expression for the ionization rate in dielectrics subjected to intense two-color laser fields, refining the theoretical framework intr…

This https://arxiv.org/abs/2403.11394 has been replaced.
initial toot: https://mastoxiv.page/@arX…

Spontaneous Symmetry Breaking and Panic Escape
Panic-induced herding in individuals often leads to social disasters, resulting in people being trapped and trampled in crowd stampedes triggered by panic. We introduce a novel approach that offers fresh insights into studying the phenomenon of asymmetrical panic-induced escape. Our approach is based on the concept of Spontaneous Symmetry Breaking (SSB), a fundamental governing mechanism in the Physical Sciences. By applying the principles of SSB, we conjecture that the onset of disastrous effe…

Towards a Periodic Table of Computer System Design Principles
Joy Arulraj
https://arxiv.org/abs/2507.22098 https://arxiv.org/pdf/2507.22098

Towards a Periodic Table of Computer System Design Principles
System design is often taught through domain-specific solutions specific to particular domains, such as databases, operating systems, or computer architecture, each with its own methods and vocabulary. While this diversity is a strength, it can obscure cross-cutting principles that recur across domains. This paper proposes a preliminary "periodic table" of system design principles distilled from several domains in computer systems. The goal is a shared, concise vocabulary that helps students, r…

This https://arxiv.org/abs/2505.21185 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_csPF_…

Constructive community race: full-density spiking neural network model drives neuromorphic computing
The local circuitry of the mammalian brain is a focus of the search for generic computational principles because it is largely conserved across species and modalities. In 2014 a model was proposed representing all neurons and synapses of the stereotypical cortical microcircuit below $1\,\text{mm}^2$ of brain surface. The model reproduces fundamental features of brain activity but its impact remained limited because of its computational demands. For theory and simulation, however, the model was …

High-Contrast Coronagraphy
Matthew A. Kenworthy, Sebastiaan Y. Haffert
#toXiv_bot_toot

This https://arxiv.org/abs/2407.18950 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_csAI_…

Unexplainability of Artificial Intelligence Judgments in Kant's Perspective
Kant's Critique of Pure Reason, a major contribution to the history of epistemology, proposes a table of categories to elucidate the structure of the a priori principles underlying human judgment. Artificial intelligence (AI) technology, grounded in functionalism, claims to simulate or replicate human judgment. To evaluate this claim, it is necessary to examine whether AI judgments exhibit the essential characteristics of human judgment. This paper investigates the unexplainability of AI judgme…

First-Principles and Machine Learning Investigation of the Structural and Optoelectronic Properties of Dodecaphenylyne: A Novel Carbon Allotrope
Kleuton A. L. Lima, Jose A. S. Laranjeira, Nicolas F. Martins, Julio R. Sambrano, Alexandre C. Dias, Luiz A. Ribeiro Junior, Douglas S. Galvao
https://arxiv.org/abs/2506.02218

First-Principles and Machine Learning Investigation of the Structural and Optoelectronic Properties of Dodecaphenylyne: A Novel Carbon Allotrope
We report the computational discovery and characterization of Dodecaphenylyne (DP), a novel carbon allotrope with a distinctive geometric arrangement. DP structural, thermodynamic, mechanical, electronic, and optical properties were evaluated using density functional theory and a machine learning interatomic potential trained explicitly for this material. The formation energy of -7.98 eV/atom indicates high thermodynamic stability, further supported by the absence of imaginary phonon modes and …

Electron-phonon vertex correction effect in superconducting H3S
Shashi B. Mishra, Hitoshi Mori, Elena R. Margine
https://arxiv.org/abs/2507.01897 https://

Electron-phonon vertex correction effect in superconducting H3S
The Migdal-Eliashberg (ME) formalism provides a reliable framework for describing phonon-mediated superconductivity in the adiabatic regime, where the electronic Fermi energy exceeds the characteristic phonon energy. In this work, we go beyond this limit by incorporating first-order vertex corrections to the electron-phonon (e-ph) interaction within the Eliashberg formalism and assess their impact on the superconducting properties of H3S and Pb using first-principles calculations. For H3S, wher…

Constrained Stein Variational Gradient Descent for Robot Perception, Planning, and Identification
Griffin Tabor, Tucker Hermans
https://arxiv.org/abs/2506.00589

Constrained Stein Variational Gradient Descent for Robot Perception, Planning, and Identification
Many core problems in robotics can be framed as constrained optimization problems. Often on these problems, the robotic system has uncertainty, or it would be advantageous to identify multiple high quality feasible solutions. To enable this, we present two novel frameworks for applying principles of constrained optimization to the new variational inference algorithm Stein variational gradient descent. Our general framework supports multiple types of constrained optimizers and can handle arbitra…

I'm still gathering my thoughts on these AI-written papers passing peer review.
One thing that stands out though, is that it's a pretty clear ethics violation (since it's deception of reviewers without a debrief).
Yes it's a minor and possibly justifiable violation, but that kind of thing is only justifiable if your main claim is evaluated and published according to scientific principles.
The main claim here is "AI can write papers that pass peer revi…

Learning thermodynamic master equations for open quantum systems
Peter Sentz, Stanley Nicholson, Yujin Cho, Sohail Reddy, Brendan Keith, Stefanie G\"unther
https://arxiv.org/abs/2506.01882

Learning thermodynamic master equations for open quantum systems
The characterization of Hamiltonians and other components of open quantum dynamical systems plays a crucial role in quantum computing and other applications. Scientific machine learning techniques have been applied to this problem in a variety of ways, including by modeling with deep neural networks. However, the majority of mathematical models describing open quantum systems are linear, and the natural nonlinearities in learnable models have not been incorporated using physical principles. We …

Bottom-Up Perspectives on AI Governance: Insights from User Reviews of AI Products
Stefan Pasch
https://arxiv.org/abs/2506.00080 https://

Bottom-Up Perspectives on AI Governance: Insights from User Reviews of AI Products
With the growing importance of AI governance, numerous high-level frameworks and principles have been articulated by policymakers, institutions, and expert communities to guide the development and application of AI. While such frameworks offer valuable normative orientation, they may not fully capture the practical concerns of those who interact with AI systems in organizational and operational contexts. To address this gap, this study adopts a bottom-up approach to explore how governance-relev…

Rethinking Broken Object Level Authorization Attacks Under Zero Trust Principle
Anbin Wu (The College of Intelligence and Computing, Tianjin University), Zhiyong Feng (The College of Intelligence and Computing, Tianjin University), Ruitao Feng (The Southern Cross University)
https://arxiv.org/abs/2507.02309

Rethinking Broken Object Level Authorization Attacks Under Zero Trust Principle
RESTful APIs facilitate data exchange between applications, but they also expose sensitive resources to potential exploitation. Broken Object Level Authorization (BOLA) is the top vulnerability in the OWASP API Security Top 10, exemplifies a critical access control flaw where attackers manipulate API parameters to gain unauthorized access. To address this, we propose BOLAZ, a defense framework grounded in zero trust principles. BOLAZ analyzes the data flow of resource IDs, pinpointing BOLA atta…

Apple responds to the DOJ's antitrust lawsuit from March 2024, saying it sets "a dangerous precedent" and "threatens the very principles that set iPhone apart" (Chance Miller/9to5Mac)
https://9to5mac.com/2025/07/29/apple-doj-lawsuit-answer-iphone/

Apple slams DOJ lawsuit: ’threatens the very principles that set iPhone apart’ - 9to5Mac
The US Department of Justice formally sued Apple in March 2024, accusing the company of having a “smartphone monopoly.” Apple...

As @… 's 5 principles of civilized AI have popped up again at #bibliocon25 I was wondering if they are published somewhere in a reliably quotable form?
There's a recording of the talk on Youtube (

Cost of institutional incentives for promoting cooperation in $2\times2$ games and collective risk games
M. H. Duong, C. M. Durbac, T. A. Han
https://arxiv.org/abs/2506.02968

Cost of institutional incentives for promoting cooperation in $2\times2$ games and collective risk games
Prosocial behaviours, which appear to contradict Darwinian principles of individual payoff maximisation, have been extensively studied across multiple disciplines. Cooperation, requiring a personal cost for collective benefits, is widespread in nature and has been explained through mechanisms such as kin selection, direct and indirect reciprocity, and network reciprocity. Institutional incentives, which reward cooperation and punish anti-social behaviour, offer a promising approach to fostering…

TPHE-Graphene: A First-Principles Study of a New 2D Carbon Allotrope for Hydrogen Storage
Jos\'e A. S. Laranjeira, Nicolas F. Martins, Kleuton A. L. Lima, Luis A. Cabral, Luiz A. Ribeiro, Douglas S. Galv\~ao, Julio R. Sambrano
https://arxiv.org/abs/2506.00609

TPHE-Graphene: A First-Principles Study of a New 2D Carbon Allotrope for Hydrogen Storage
The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient hydrogen storage enables sustainable energy solutions in this context. Herein, we propose sodium-decorated TPHE-graphene as a high-performance two-dimensional material for hydrogen storage. Density functional theory (DFT) calculations demonstrate that TPHE-graphene exhibits dynamical, thermal, energetic, and mechanic…

Applying cross-modal plasticity principles in auditory training applications (for hearing-impaired/deaf people) https://www.sciencedirect.com/science/article/pii/S1071581925001272

This https://arxiv.org/abs/2105.05584 has been replaced.
link: https://scholar.google.com/scholar?q=a

Consistent approximate Q-conditional symmetries of PDEs: application to a hyperbolic reaction-diffusion-convection equation
Within the theoretical framework of a recently introduced approach to approximate Lie symmetries of differential equations containing small terms, which is consistent with the principles of perturbative analysis, we define accordingly approximate Q-conditional symmetries of partial differential equations. The approach is illustrated by considering the hyperbolic version of a reaction-diffusion-convection equation. By looking for its first order approximate Q-conditional symmetries, we are able …

This https://arxiv.org/abs/2505.22223 has been replaced.
initial toot: https://mastoxiv.page/@ar…

Bayesian Learning in Structural Dynamics: A Comprehensive Review and Emerging Trends
Bayesian learning has emerged as a compelling and vital research direction in the field of structural dynamics, offering a probabilistic lens to understand and refine the analysis of complex dynamical systems. This review meticulously traces the three-decade evolution of Bayesian learning in structural dynamics, illuminating core principles, groundbreaking methodologies, and diverse applications that have significantly influenced the field. The narrative commences by delving into the basics of …

RiOSWorld: Benchmarking the Risk of Multimodal Compter-Use Agents
Jingyi Yang, Shuai Shao, Dongrui Liu, Jing Shao
https://arxiv.org/abs/2506.00618 https://…

RiOSWorld: Benchmarking the Risk of Multimodal Compter-Use Agents
With the rapid development of multimodal large language models (MLLMs), they are increasingly deployed as autonomous computer-use agents capable of accomplishing complex computer tasks. However, a pressing issue arises: Can the safety risk principles designed and aligned for general MLLMs in dialogue scenarios be effectively transferred to real-world computer-use scenarios? Existing research on evaluating the safety risks of MLLM-based computer-use agents suffers from several limitations: it ei…

France Becomes First Government to Endorse UN #OpenSource Principles, Joined by 19 Organizations
https://unite.un.org/fr/news/france-be

Equivalence of Left- and Right-Invariant Extended Kalman Filters on Matrix Lie Groups
Finn G. Maurer, Erlend A. Basso, Henrik M. Schmidt-Didlaukies, Torleiv H. Bryne
https://arxiv.org/abs/2506.01514

Equivalence of Left- and Right-Invariant Extended Kalman Filters on Matrix Lie Groups
This paper derives the extended Kalman filter (EKF) for continuous-time systems on matrix Lie groups observed through discrete-time measurements. By modeling the system noise on the Lie algebra and adopting a Stratonovich interpretation for the stochastic differential equation (SDE), we ensure that solutions remain on the manifold. The derivation of the filter follows classical EKF principles, naturally integrating a necessary full-order covariance reset post-measurement update. A key contribut…

Neural Entropy-stable conservative flux form neural networks for learning hyperbolic conservation laws
Lizuo Liu, Lu Zhang, Anne Gelb
https://arxiv.org/abs/2507.01795

Neural Entropy-stable conservative flux form neural networks for learning hyperbolic conservation laws
We propose a neural entropy-stable conservative flux form neural network (NESCFN) for learning hyperbolic conservation laws and their associated entropy functions directly from solution trajectories, without requiring any predefined numerical discretization. While recent neural network architectures have successfully integrated classical numerical principles into learned models, most rely on prior knowledge of the governing equations or assume a fixed discretization. Our approach removes this d…

Characterization of positive superharmonic functions in a half-space
Lorenzo D'Ambrosio, Enzo Mitidieri
https://arxiv.org/abs/2506.02305 https://

Characterization of positive superharmonic functions in a half-space
We prove a representation formula for superharmonic functions on the half-space $\mathbb{R}^N_+ := \mathbb{R}^{N-1}\times]0,+\infty[$. As a consequence, we derive some comparison principles and various positivity results.

This https://arxiv.org/abs/2505.13182 has been replaced.
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Information Science Principles of Machine Learning: A Causal Chain Meta-Framework Based on Formalized Information Mapping
[Objective] This study focuses on addressing the current lack of a unified formal theoretical framework in machine learning, as well as the deficiencies in interpretability and ethical safety assurance. [Methods] A formal information model is first constructed, utilizing sets of well-formed formulas to explicitly define the ontological states and carrier mappings of typical components in machine learning. Learnable and processable predicates, along with learning and processing functions, are in…

Cubic BeB$_2$: A metastable $p$-type conductive material from first principles
Xiao Zhang, Shashi Mishra, Elena R. Margine, Emmanouil Kioupakis
https://arxiv.org/abs/2506.00769

Cubic BeB$_2$: A metastable $p$-type conductive material from first principles
Boron forms a wide variety of compounds with alkaline earth elements due to its unique bonding characteristics. Among these, binary compounds of Be and B display particularly rich structural diversity, attributed to the small atomic size of Be. Cubic BeB$_2$ is a particularly interesting phase, where Be donates electrons to stabilize a diamond-like boron network under high pressure. In this work, we employ \textit{ab initio} methods to conduct a detailed investigation of cubic BeB$_2$ and its f…

This https://arxiv.org/abs/2409.06581 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_mat…

Velocity surface disorder of large deviation rate functions of the random walk in strongly mixing environment
In this work, we establish the existence of large deviation principles of random walk in strongly mixing environments. The quenched and annealed rate functions have the same zero set whose shape is either a singleton point or a line segment, with an illustrative example communicated and given by F. Rassoul-Agha. Whenever the level of disorder is controlled, the two rate functions are shown to conform on compact sets at the boundary and in the interior both under strongly mixing conditions.

Olfactory Inertial Odometry: Methodology for Effective Robot Navigation by Scent
Kordel K. France, Ovidiu Daescu
https://arxiv.org/abs/2506.02373 https://

Olfactory Inertial Odometry: Methodology for Effective Robot Navigation by Scent
Olfactory navigation is one of the most primitive mechanisms of exploration used by organisms. Navigation by machine olfaction (artificial smell) is a very difficult task to both simulate and solve. With this work, we define olfactory inertial odometry (OIO), a framework for using inertial kinematics, and fast-sampling olfaction sensors to enable navigation by scent analogous to visual inertial odometry (VIO). We establish how principles from SLAM and VIO can be extrapolated to olfaction to ena…

A unifying approach to self-organizing systems interacting via conservation laws
Frank Barrows, Guanming Zhang, Satyam Anand, Zizi Chen, Jonathan Lin, Amman Desai, Stefano Martiniani, Francesco Caravelli
https://arxiv.org/abs/2507.02575

A unifying approach to self-organizing systems interacting via conservation laws
We present a unified framework for embedding and analyzing dynamical systems using generalized projection operators rooted in local conservation laws. By representing physical, biological, and engineered systems as graphs with incidence and cycle matrices, we derive dual projection operators that decompose network fluxes and potentials. This formalism aligns with principles of non-equilibrium thermodynamics and captures a broad class of systems governed by flux-forcing relationships and local c…

Toward Effective AI Governance: A Review of Principles
Danilo Ribeiro, Thayssa Rocha, Gustavo Pinto, Bruno Cartaxo, Marcelo Amaral, Nicole Davila, Ana Camargo
https://arxiv.org/abs/2505.23417

Toward Effective AI Governance: A Review of Principles
Artificial Intelligence (AI) governance is the practice of establishing frameworks, policies, and procedures to ensure the responsible, ethical, and safe development and deployment of AI systems. Although AI governance is a core pillar of Responsible AI, current literature still lacks synthesis across such governance frameworks and practices. Objective: To identify which frameworks, principles, mechanisms, and stakeholder roles are emphasized in secondary literature on AI governance. Method: We…

This https://arxiv.org/abs/2504.02856 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_csCY_…

The epistemic dimension of algorithmic fairness: assessing its impact in innovation diffusion and fair policy making
Algorithmic fairness is an expanding field that addresses a range of discrimination issues associated with algorithmic processes. However, most works in the literature focus on analyzing it only from an ethical perspective, focusing on moral principles and values that should be considered in the design and evaluation of algorithms, while disregarding the epistemic dimension related to knowledge transmission and validation. However, this aspect of algorithmic fairness should also be included in …

Decoupling for degenerate hypersurfaces
Jianhui Li, Tongou Yang
https://arxiv.org/abs/2507.02134 https://arxiv.org/pdf/2507.02134

Decoupling for degenerate hypersurfaces
We utilise the two principles of decoupling introduced in arXiv:2407.16108 to prove the following conditional result: assuming uniform decoupling for graphs of polynomials in all dimensions with identically zero Gaussian curvature, we can prove decoupling for all smooth hypersurfaces in all dimensions. Moreover, we are able to prove (unconditional) decoupling for all smooth hypersurfaces in $\mathbb R^4$ and graphs of homogeneous polynomials in $\mathbb R^5$.

Alignment Revisited: Are Large Language Models Consistent in Stated and Revealed Preferences?
Zhuojun Gu, Quan Wang, Shuchu Han
https://arxiv.org/abs/2506.00751

Alignment Revisited: Are Large Language Models Consistent in Stated and Revealed Preferences?
Recent advances in Large Language Models (LLMs) highlight the need to align their behaviors with human values. A critical, yet understudied, issue is the potential divergence between an LLM's stated preferences (its reported alignment with general principles) and its revealed preferences (inferred from decisions in contextualized scenarios). Such deviations raise fundamental concerns for the interpretability, trustworthiness, reasoning transparency, and ethical deployment of LLMs, particularly …

This https://arxiv.org/abs/2505.18468 has been replaced.
initial toot: https://mastoxiv.page/@a…

Generalized many-body exciton g-factors: magnetic hybridization and non-monotonic Rydberg series in monolayer WSe\textsubscript{2}
Magneto-optics of low dimensional semiconductors, such as monolayer transition metal dichalcogenides, offers a vast playground for exploring complex quantum phenomena. However, current \textit{ab initio} approaches fail to capture important experimental observations related to brightening of excitonic levels and their g-factor dependence. Here, we develop a robust and general first principles framework for many-body exciton g-factors by incorporating off-diagonal terms for the spin and orbital …

OLi3-decorated Irida-graphene for High-capacity Hydrogen Storage: A First-principles Study
Jose A. S. Laranjeira, Warda Elaggoune, Nicolas F. Martins, Xihao Chen, Julio R. Sambrano
https://arxiv.org/abs/2506.02375

OLi3-decorated Irida-graphene for High-capacity Hydrogen Storage: A First-principles Study
Efficient hydrogen storage in solid-state materials is essential for next-generation energy systems, yet achieving a high gravimetric capacity with optimal adsorption characteristics remains a critical challenge. Although Li-decorated irida-graphene (IG) has shown promising hydrogen storage potential, its capacity is limited to $\sim$ 7wt\%, which, despite exceeding the U.S. DOE target, remains inadequate for large-scale applications. Additionally, Li clustering over extended cycles may comprom…

Fully characterized linear magnetoelectric response of 2D monolayers from high-throughput first-principles calculations
John Mangeri, Thomas Olsen
https://arxiv.org/abs/2506.01515

Fully characterized linear magnetoelectric response of 2D monolayers from high-throughput first-principles calculations
We screen 4784 stable monolayers from the Computational 2D Materials Database (C2DB) and identify 57 ferromagnetic (FM) and 67 antiferromagnetic (AFM) that should exhibit linear magnetoelectric (ME) effects. Using density functional theory, we compute contributions from the spin and orbital angular momentum as well as lattice-mediated and clamped-ion analogs to fully characterize the linear ME tensor in the static limit. We observe a general trend that AFM ordering gives rise to a larger ME res…

Risks of AI-driven product development and strategies for their mitigation
Jan G\"opfert, Jann M. Weinand, Patrick Kuckertz, Noah Pflugradt, Jochen Lin{\ss}en
https://arxiv.org/abs/2506.00047

Risks of AI-driven product development and strategies for their mitigation
Humanity is progressing towards automated product development, a trend that promises faster creation of better products and thus the acceleration of technological progress. However, increasing reliance on non-human agents for this process introduces many risks. This perspective aims to initiate a discussion on these risks and appropriate mitigation strategies. To this end, we outline a set of principles for safer AI-driven product development which emphasize human oversight, accountability, and…

Swarm-based optimization with jumps: a kinetic BGK framework and convergence analysis
Giacomo Borghi, Hyesung Im, Lorenzo Pareschi
https://arxiv.org/abs/2507.00871

Swarm-based optimization with jumps: a kinetic BGK framework and convergence analysis
Metaheuristic algorithms are powerful tools for global optimization, particularly for non-convex and non-differentiable problems where exact methods are often impractical. Particle-based optimization methods, inspired by swarm intelligence principles, have shown effectiveness due to their ability to balance exploration and exploitation within the search space. In this work, we introduce a novel particle-based optimization algorithm where velocities are updated via random jumps, a strategy commo…

"The Hague Declaration on Knowledge Discovery in the Digital Age" was published around 10 years ago. Very interesting, how things have changed since then. TDM for research is still in its infancy, and reuse in the context of #ai has caused a backlash against most of the 6 principles of the Declaration. Tellingly, the Declaration is only accessible via the internet archive:

Lippmann-Schwinger Approach for Accurate Photoelectron Wavefunctions and Angle-Resolved Photoemission Spectra from First Principles
Ji Hoon Ryoo, Cheol-Hwan Park
https://arxiv.org/abs/2508.00683

Lippmann-Schwinger Approach for Accurate Photoelectron Wavefunctions and Angle-Resolved Photoemission Spectra from First Principles
We present a conceptually simple and technically straightforward method for calculating photoelectron wavefunctions that is easily integrable with standard wavefunction-based density-functional-theory packages. Our method is based on the Lippmann-Schwinger equation, naturally incorporating the boundary condition that the final photoelectron state must satisfy. The calculated results are in good agreement with the measured photon-energy- and polarization-dependence of the angle-resolved photoemi…

Bridging Ethical Principles and Algorithmic Methods: An Alternative Approach for Assessing Trustworthiness in AI Systems
Michael Papademas, Xenia Ziouvelou, Antonis Troumpoukis, Vangelis Karkaletsis
https://arxiv.org/abs/2506.22774

Bridging Ethical Principles and Algorithmic Methods: An Alternative Approach for Assessing Trustworthiness in AI Systems
Artificial Intelligence (AI) technology epitomizes the complex challenges posed by human-made artifacts, particularly those widely integrated into society and exert significant influence, highlighting potential benefits and their negative consequences. While other technologies may also pose substantial risks, AI's pervasive reach makes its societal effects especially profound. The complexity of AI systems, coupled with their remarkable capabilities, can lead to a reliance on technologies that o…

This https://arxiv.org/abs/1810.08277 has been replaced.
link: https://scholar.google.com/scholar?q=a

Quantum computing from a mathematical perspective: a description of the quantum circuit model
This paper is an essentially self-contained and rigorous description of the fundamental principles of quantum computing from a mathematical perspective. It is intended to help mathematicians who want to get a grasp of this quickly growing discipline and find themselves taken aback by the language gap between mathematics and the pioneering fields on the matter: computer science and quantum physics. A first version of this paper was originally published at arXiv in October 2018. Minor corrections…

This https://arxiv.org/abs/2505.23405 has been replaced.
initial toot: https://mastoxiv.page/@arXiv_csCY_…

A Practical Guide for Supporting Formative Assessment and Feedback Using Generative AI
Formative assessment is a cornerstone of effective teaching and learning, providing students with feedback to guide their learning. While there has been an exponential growth in the application of generative AI in scaling various aspects of formative assessment, ranging from automatic question generation to intelligent tutoring systems and personalized feedback, few have directly addressed the core pedagogical principles of formative assessment. Here, we critically examined how generative AI, e…

Zero-Trust Foundation Models: A New Paradigm for Secure and Collaborative Artificial Intelligence for Internet of Things
Kai Li, Conggai Li, Xin Yuan, Shenghong Li, Sai Zou, Syed Sohail Ahmed, Wei Ni, Dusit Niyato, Abbas Jamalipour, Falko Dressler, Ozgur B. Akan
https://arxiv.org/abs/2505.23792

Zero-Trust Foundation Models: A New Paradigm for Secure and Collaborative Artificial Intelligence for Internet of Things
This paper focuses on Zero-Trust Foundation Models (ZTFMs), a novel paradigm that embeds zero-trust security principles into the lifecycle of foundation models (FMs) for Internet of Things (IoT) systems. By integrating core tenets, such as continuous verification, least privilege access (LPA), data confidentiality, and behavioral analytics into the design, training, and deployment of FMs, ZTFMs can enable secure, privacy-preserving AI across distributed, heterogeneous, and potentially adversari…

First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice
Anthony Mannino, Graciele M. Arvelos, Kedarsh Kaushik, Emilio Artacho, Pablo Ordejon, Alexandre R. Rocha, Luana S. Pedroza, Marivi Fern\'andez-Serra
https://arxiv.org/abs/2506.23003

First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice
We introduce a combined density functional theory (DFT) and non-equilibrium Green's function (NEGF) framework to compute the capacitance of nanocapacitors and directly extract the dielectric response of a sub-nanometer dielectric under bias. We identify that at the nanoscale conventional capacitance evaluations based on stored charge per unit voltage suffer from an ill-posed partitioning of electrode and dielectric charge. This partitioning directly impacts the geometric definition of capacitan…

Embedded DevOps: A Survey on the Application of DevOps Practices in Embedded Software and Firmware Development
Parthiv Katapara, Anand Sharma
https://arxiv.org/abs/2507.00421

Embedded DevOps: A Survey on the Application of DevOps Practices in Embedded Software and Firmware Development
The adoption of DevOps practices in embedded systems and firmware development is emerging as a response to the growing complexity of modern hardware--software co-designed products. Unlike cloud-native applications, embedded systems introduce challenges such as hardware dependency, real-time constraints, and safety-critical requirements. This literature review synthesizes findings from 20 academic and industrial sources to examine how DevOps principles--particularly continuous integration, conti…

First principles computations of the Stark shift of a defect-bound exciton: the case of the T center in silicon
Louis Alaerts, Yihuang Xiong, Sin\'ead M. Griffin, Geoffroy Hautier
https://arxiv.org/abs/2505.24747

First principles computations of the Stark shift of a defect-bound exciton: the case of the T center in silicon
The T center in silicon has recently drawn a lot of attention for its potential in quantum information science. The sensitivity of the zero-phonon line (ZPL) to electrical field was recently investigated by a combination of different experimental methods but there is still no first principles study on the Stark shift of the T center. Dealing with the defect-bound exciton nature of the excited state is particularly challenging using density functional theory because of the large spatial delocali…

This https://arxiv.org/abs/2506.01515 has been replaced.
initial toot: https://mastoxiv.page/@a…

Fully characterized linear magnetoelectric response of 2D monolayers from high-throughput first-principles calculations
We screen 4784 stable monolayers from the Computational 2D Materials Database (C2DB) and identify 57 ferromagnetic (FM) and 67 antiferromagnetic (AFM) that should exhibit linear magnetoelectric (ME) effects. Using density functional theory, we compute contributions from the spin and orbital angular momentum as well as lattice-mediated and clamped-ion analogs to fully characterize the linear ME tensor in the static limit. We observe a general trend that AFM ordering gives rise to a larger ME res…

Partnering with AI: A Pedagogical Feedback System for LLM Integration into Programming Education
Niklas Scholz, Manh Hung Nguyen, Adish Singla, Tomohiro Nagashima
https://arxiv.org/abs/2507.00406

Partnering with AI: A Pedagogical Feedback System for LLM Integration into Programming Education
Feedback is one of the most crucial components to facilitate effective learning. With the rise of large language models (LLMs) in recent years, research in programming education has increasingly focused on automated feedback generation to help teachers provide timely support to every student. However, prior studies often overlook key pedagogical principles, such as mastery and progress adaptation, that shape effective feedback strategies. This paper introduces a novel pedagogical framework for …

First-Principles Insights into Excitonic and Electron-Phonon Effects in van der Waals Heterostructures
Mohammad Ali Mohebpour, Carmine Autieri, Meysam Bagheri Tagani
https://arxiv.org/abs/2506.23570

First-Principles Insights into Excitonic and Electron-Phonon Effects in van der Waals Heterostructures
Motivated by the successful synthesis of isolated ZrS2 and HfS2 transition metal dichalcogenide (TMD) monolayers and inspired by their nearly identical lattice constants, we construct and investigate a vertical ZrS2/HfS2 van der Waals (vdW) heterostructure. Using first-principles calculations based on density functional theory (DFT) and many-body perturbation theory (MBPT), we explore its electronic, optical, and excitonic properties, with particular emphasis on excitonic effects and their temp…

This https://arxiv.org/abs/2412.17457 has been replaced.
initial toot: https://mastoxiv.page/@a…

Optical Properties and Spin States of Inter-layer Carbon Defect Pairs in Hexagonal Boron Nitride: A First-Principles Study
Substitutional carbon defects in hexagonal boron nitride (hBN) are prominent single photon emitters (SPEs), and their potential for spin activity ($S\geq1$) is particularly intriguing. While studies have largely focused on intra-layer defects, we employ density functional theory (DFT) to investigate inter-layer dimers of identical carbon species (C$_X$C$_X$). We demonstrate that these C$_X$C$_X$ pairs can exhibit a stable triplet spin state at room temperature when closely spaced (e.g., within …

Electronic structure and optical absorption of armchair graphene/boron nitride lateral heterostructures from first principles and models
Elisa Serrano Richaud, Sylvain Latil, Lorenzo Sponza
https://arxiv.org/abs/2507.00171

Electronic structure and optical absorption of armchair graphene/boron nitride lateral heterostructures from first principles and models
We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. We employ ab initio theories (DFT and the G0W0 method) as well as a tight-binding ladder model originally introduced to study the gapwidth of isolated nanoribbons. After investigating the charge distribution across the interface, we identify the nature of the states around the gap and scrutinize their evolution as a function of the charact…

Potassium Decoration on Graphenyldiene Monolayer for Advanced Reversible Hydrogen Storage
Jose A. S. Laranjeira, Nicolas F. Martins, Kleuton A. L. Lima, Bill. D. Aparicio-Huacarpuma, Luiz A. Ribeiro Junior, Xihao Chen, Douglas S. Galvao, Julio R. Sambrano
https://arxiv.org/abs/2506.00604…

Potassium Decoration on Graphenyldiene Monolayer for Advanced Reversible Hydrogen Storage
Potassium-decorated graphenyldiene (K@GPD) is investigated as a promising two-dimensional material for reversible hydrogen storage using first-principles density functional theory calculations. Potassium atoms bind strongly to the GPD monolayer, and ab initio molecular dynamics (AIMD) simulations confirm the thermal stability of the functionalized system at 300 K. Hydrogen adsorption energies range from -0.11 to -0.14 eV per H$_2$, denoting reversible storage. At full coverage (18 H$_2$ molecul…

Universal band center model for the HER activity of non-metal site
Ruixin Xu, Shiqian Cao, Tingting Bo, Yanyu Liu, Wei Zhou
https://arxiv.org/abs/2506.02567

Universal band center model for the HER activity of non-metal site
In this work, the hydrogen evolution reaction activities of non-metal sites in the transition metal dichalcogenides with the stoichiometry of MX2 are investigated using the first principles calculations. The trained machine learning model demonstrates that the pz band center, bandgap, and period effect are the key factors influencing the HER activity of MX2. Furthermore, it also reveals that the observed non-scaling law between the pz band center and HER activity in the semiconductor-like mater…

Data-driven high-throughput search for the accelerated discovery of rare-earth-free permanent magnets
Junaid Jami, Nitish Bhagat, Amrita Bhattacharya
https://arxiv.org/abs/2507.01849

Data-driven high-throughput search for the accelerated discovery of rare-earth-free permanent magnets
An integrated data-driven approach combined with a high-throughput framework based on first-principles calculations was used to discover novel rare-earth-free permanent magnets, focusing on binary alloys. Compounds were screened systematically based on their elemental composition, structure, stability, and magnetization. Density functional theory (DFT) calculations were performed on the selected candidates to evaluate their magnetocrystalline anisotropy energy (MAE) and Curie temperature (Tc), …

Probing the semiconductor-to-dirac semimetal transition in Na-Sb-Bi alloys with x-ray Compton scattering
Aki Pulkkinen, Veenavee Nipunika Kothalawala, Kosuke Suzuki, Bernardo Barbiellini, Johannes Nokelainen, Wei-Chi Chiu, Bahadur Singh, Hsin Lin, Alok K. Pandey, Naoaki Yabuuchi, Naruki Tsuji, Yoshiharu Sakurai, Hiroshi Sakurai, J\'an Min\'ar, Arun Bansil

Probing the semiconductor-to-dirac semimetal transition in Na-Sb-Bi alloys with x-ray Compton scattering
We discuss electron redistribution during the Semiconductor-to-Dirac Semimetal transition in Na-Sb-Bi alloys using x-ray Compton scattering experiments combined with first-principles electronic structure modeling. A robust signature of the semiconductor-to-Dirac semimetal transition is identified in the spherically averaged Compton profile. We demonstrate how the number of electrons involved in this transition can be estimated to provide a novel descriptor for quantifying the strength of spin-o…

This https://arxiv.org/abs/2503.11568 has been replaced.
initial toot: https://mastoxiv.page/@a…

Probing the Limit of Heat Transfer in Inorganic Crystals with Deep Learning
Heat transfer is a fundamental property of matter. Research spanning decades has attempted to discover materials with exceptional thermal conductivity, yet the upper limit remains unknown. Using deep learning accelerated crystal structure prediction and first-principles calculation, we systematically explore the thermal conductivity landscape of inorganic crystals. We brute-force over half a million ordered crystalline structures, encompassing an extensive coverage of local energy minima in bin…

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…

This https://arxiv.org/abs/2409.12829 has been replaced.
initial toot: https://mastoxiv.page/@a…

Altermagnetic Weyl node-network semimetals protected by spin symmetry
Symmetry protected topology has been studied extensively in the past twenty years, but the topology protected by spin symmetry has just begun to be studied. In this work, based on spin symmetry analysis, we propose that a class of Weyl nodal line semimetals is protected by the spin symmetry. Then, by the first-principles electronic structure calculations, we predict that both altermagnetic $\rm Nb_2FeB_2$ and $\rm Ta_2FeB_2$ are node-network semimetals protected by the spin symmetry. Moreover, …

Sodium-Decorated P-C3N: A Porous 2D Framework for High-Capacity and Reversible Hydrogen Storage
Jose A. S. Laranjeira, Nicolas F. Martins, Kleuton A. L. Lima, Lingtao Xiao, Xihao Chen, Luiz A. Ribeiro Junior, Julio R. Sambrano
https://arxiv.org/abs/2506.02374

Sodium-Decorated P-C3N: A Porous 2D Framework for High-Capacity and Reversible Hydrogen Storage
The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a porous carbon nitride monolayer recently proposed as a stable semiconductor. First-principles calculations reveal that Na atoms preferentially adsorb with an adsorption energy of -4.48~eV, effectively suppressing clusterization effects. Upon decoration, the syste…

Replaced article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Temperature-dependent thermodynamic properties of CrNbO4 and CrTaO4 by first-principles calculations
Shuang Lin, Shun-Li Shang, Allison M. Beese, Zi-Kui Liu

Extrinsic nature of the polarization in hafnia ferroelectrics
Binayak Mukherjee (Luxembourg Institute of Science and Technology), Natalya S. Fedorova (Luxembourg Institute of Science and Technology), Jorge \'I\~niguez-Gonz\'alez (Luxembourg Institute of Science and Technology, University of Luxembourg)
https://arxiv.org/abs/2508.00…

Extrinsic nature of the polarization in hafnia ferroelectrics
Hafnia and related fluorites defy our understanding of ferroelectricity, even if we restrict ourselves to the intrinsic properties of ideal crystals. Here we focus on a critical puzzle, namely, the sign of the electric polarization. Using first-principles simulations, we show that a polar hafnia layer with a fixed atomic configuration can give rise to depolarizing fields of either positive or negative sign, depending on the environment. This implies that (the sign of) the polarization in hafnia…

First-principles study of Rh- and Pd-based kagome-layered shandites
Luca Buiarelli, Turan Birol, Brian M. Andersen, Morten H. Christensen
https://arxiv.org/abs/2507.23329 https:…

First-principles study of Rh- and Pd-based kagome-layered shandites
The shandite structure hosts transition metals arranged in kagome layers stacked rhombohedrally, and interspersed with post-transition metal ions and chalcogens. The electronic states near the Fermi level are dominated by the transition metal $d$-orbitals and feature saddle points near several of the high-symmetry positions of the Brillouin zone, most notably the F and L points. Combining symmetry considerations with ab initio methods, we study the electronic and structural properties of these …

Precise quantum-geometric electronic properties from first principles
Jos\'e Lu\'is Martins, Carlos Loia Reis, Ivo Souza
https://arxiv.org/abs/2506.23652

Precise quantum-geometric electronic properties from first principles
The calculation of quantum-geometric properties of Bloch electrons -- Berry curvature, quantum metric, orbital magnetic moment and effective mass -- was implemented in a pseudopotential plane-wave code. The starting point was the first derivative of the periodic part of the wavefunction psi_k with respect to the wavevector k. This was evaluated with perturbation theory by solving a Sternheimer equation, with special care taken to deal with degenerate levels. Comparison of effective masses obtai…