Beyond quantum mean-field approximation: Phase-space formulation of many-body time-dependent density functional theory and efficient spectral approximationsAs a universal quantum mechanical approach to the dynamical many-body problem, the time-dependent density functional theory (TDDFT) might be inadequate to describe crucial observables that rely on…Jiong-Hang Liang, Yunfeng Xiong·Nov 14, 2025SaveLearn
BOA Constrictor: A Mamba-based lossless compressor for High Energy Physics dataThe petabyte-scale data generated annually by High Energy Physics (HEP) experiments like those at the Large Hadron Collider present a significant data storage challenge. Whilst traditional algorithms…Akshat Gupta, Caterina Doglioni, Thomas Joseph Elliott·Nov 14, 2025SaveLearn
Parallel and GPU accelerated code for phase-field and reaction-diffusion simulationsWe present SymPhas 2.0, a major update of the compile-time symbolic algebra simulation framework SymPhas for phase-field and reaction-diffusion models. This release introduces significant expansions…Steven A. Silber, Mikko Karttunen·Nov 13, 2025SaveLearn
Topological end state and enhanced thermoelectric performance of a supramolecular deviceSupramolecular device (SMD) with topological end states and a noncovalent junction is rarely investigated but deemed promising for thermoelectric (TE) applications. We designed a new kind of SMD…Wenlai Mu, Nisar Muhammad, Huaihong Guo et al.·Nov 12, 2025SaveLearn
H3PC: Hypersonic, High-Order, High-Performance Code with Adaptive Mesh Refinement and Real ChemistryWe have developed a hypersonic high-order, high-performance code (H3PC) utilizing the ``Trixi.jl" framework in order to simulate both non-reactive and chemically reactive compressible Euler and…Ahmad Peyvan, Khemraj Shukla, George Em Karniadakis·Nov 12, 2025SaveLearn
An Improved High-order Adaptive Mesh Refinement Framework for Shock-turbulence Interaction Problems based on cell-centered finite difference schemesThis work presents a high-order finite-difference adaptive mesh refinement (AMR) framework for robust simulation of shock-turbulence interaction problems. A staggered-grid arrangement, in which…Yuqi Wang, Yadong Zeng, Ralf Deiterding et al.·Nov 11, 2025SaveLearn
The noiseless limit and improved-prior limit of the maximum entropy method and their implications for the analytic continuation problemQuantum Monte Carlo (QMC) methods are uniquely capable of providing exact simulations of quantum many-body systems. Unfortunately, the applications of a QMC simulation are limited because extracting…Thomas Chuna, Nicholas Barnfield, Paul Hamann et al.·Nov 10, 2025SaveLearn
NeuroPINNs: Neuroscience Inspired Physics Informed Neural NetworksWe introduce NeuroPINNs, a neuroscience-inspired extension of Physics-Informed Neural Networks (PINNs) that incorporates biologically motivated spiking neuron models to achieve energy-efficient PDE…Shailesh Garg, Souvik Chakraborty·Nov 8, 2025SaveLearn
Towards Unified AI-Driven Fracture Mechanics: The Extended Deep Energy Method (XDEM)Physics-Informed Neural Networks (PINNs) have recently emerged as powerful tools for solving partial differential equations (PDEs), with the Deep Energy Method (DEM) proving especially effective in…Yizheng Wang, Yuzhou Lin, Somdatta Goswami et al.·Nov 8, 2025SaveLearn
Impact of higher-order exchange on the lifetime of skyrmions and antiskyrmionsReliable control of skyrmion lifetime is essential for realizing spintronic devices, yet the role of higher-order exchange - which can lead to skyrmion stabilization - remains largely unexplored.…Hendrik Schrautzer, Moritz A. Goerzen, Bjarne Beyer et al.·Nov 7, 2025SaveLearn
Accelerating metamaterial topology optimization using deep super-resolution networksDesigning metamaterials for extreme mechanical behavior involves the optimal selection of design parameters. However, identifying these optimal parameters through topology optimization (TO) across a…Ajendra Singh, Shubham Saurabh, Abhinav Gupta et al.·Nov 6, 2025SaveLearn
Uncertainties in Physics-informed Inverse Problems: The Hidden Risk in Scientific AIPhysics-informed machine learning (PIML) integrates partial differential equations (PDEs) into machine learning models to solve inverse problems, such as estimating coefficient functions (e.g., the…Yoh-ichi Mototake, Makoto Sasaki·Nov 6, 2025SaveLearn
Scalable Domain-decomposed Monte Carlo Neutral Transport for Nuclear FusionEIRENE [1] is a Monte Carlo neutral transport solver heavily used in the fusion community. EIRENE does not implement domain decomposition, making it impossible to use for simulations where the grid…Oskar Lappi, Huw Leggate, Yannick Marandet et al.·Nov 6, 2025SaveLearn
Unveiling the Adsorption and Electronic Interactions of Drugs on 2D Graphsene: Insights from DFT and Machine Learning ApproachEfficient identification of promising drug candidates for nanomaterial-based delivery systems is essential for advancing next-generation therapeutics. In this work, we present a synergistic framework…Chaithanya Purushottam Bhat, Pranav Suryawanshi, Aditya Guneja et al.·Nov 6, 2025SaveLearn
Novel Numerical Methods for Accurate Space Thermal Analysis: Enforcing View Factors and Modeling Diffuse ReflectivityAccurate thermal analysis is crucial for modern spacecraft, driving demand for reliable modeling tools. This research advances space thermal modeling by improving the simulation accuracy and…Bernat Frangi·Nov 6, 2025SaveLearn
Robust Subgroup Method Using DE Algorithm for Resonance Self-Shielding CalculationThis paper presents an enhanced version of the subgroup method for resonance self-shielding treatment, termed the robust subgroup method, which integrates Robust Estimation (RE) with a Differential…Beichen Zheng, Ying Chen, Lili Wen et al.·Nov 6, 2025SaveLearn
Combining Harmonic Sampling with the Worm Algorithm to Improve the Efficiency of Path Integral Monte CarloWe propose an improved Path Integral Monte Carlo (PIMC) algorithm called Harmonic PIMC (H-PIMC) and its generalization, Mixed PIMC (M-PIMC). PIMC is a powerful tool for studying quantum condensed…Sourav Karmakar, Sutirtha Paul, Adrian Del Maestro et al.·Nov 6, 2025SaveLearn
Making PLUMED fly: a tutorial on optimizing performancePLUMED is an open-source software package that is widely used for analyzing and enhancing molecular dynamics simulations that works in conjunction with most available molecular dynamics softwares.…Daniele Rapetti, Massimiliano Bonomi, Carlo Camilloni et al.·Nov 4, 2025SaveLearn
Simulation of Self-Assembled Monolayers of Polyalanine α-Helices: Development and Application of an Effective Potential for Film Structure PredictionsSelf-assembled monolayers of polyalanine α-helices exhibit distinct structural phases with implications for chiral-induced spin selectivity. We combine scanning tunneling microscopy and…Hadis Ghodrati Saeini, Kevin Preis, Thi Ngoc Ha et al.·Nov 3, 2025SaveLearn
A fast and rigorous numerical tool to measure length-scale artifacts in molecular simulationsThe two-sided Bogoliubov inequality for classical and quantum many-body systems is a theorem that provides rigorous bounds on the free-energy cost of partitioning a given system into two or more…Benedikt M. Reible, Nils Liebreich, Carsten Hartmann et al.·Nov 3, 2025SaveLearn
BzScope: an absolute cross section calculator for neutron-phonon scatteringBzScope is a Python package designed for efficiently calculating absolute cross sections of neutron-phonon inelastic scattering for crystalline powders in large phase spaces, addressing the…Ming Tang, Zi-Yi Pan, Ni Yang et al.·Nov 3, 2025SaveLearn
Integrated photonic multigrid solver for partial differential equationsSolving partial differential equations is crucial to analysing and predicting complex, large-scale physical systems but pushes conventional high-performance computers to their limits. Application…Timoteo Lee, Frank Brückerhoff-Plückelmann, Jelle Dijkstra et al.·Nov 2, 2025SaveLearn
Biomechanical and Mechanobiological Modelling of Functionally Graded Scaffolds for Large Bone DefectsCritical sized bone defects remain a major clinical challenge, requiring scaffolds that combine mechanical stability with regenerative capacity. Functionally graded (FG) scaffolds, inspired by the…Ali Entezari, Vahid Badali, Sara Checa·Nov 1, 2025SaveLearn
Boron Nitride Nanotubes as Efficient Surface Absorbers for Air Pollutant Gas Molecules: Insights from Density Functional TheoryThis study investigates into the adsorption sensing capabilities of single-walled (5,5) boron nitride nanotubes (BNNTs) towards environmental pollutant gas molecules, including CH2, SO2, NH3, H2Se,…Chaithanya Purushottam Bhat, Joy Mukherjee, Antara Banerjee et al.·Oct 31, 2025SaveLearn
Attenuation Compensation in Lossy Media via the Wave Operator ModelThe wave operator model provides a framework for modeling wave propagation by encoding material parameter distributions into matrix-form operators. This paper extends this framework from lossless to…Tianchen Shao, Zekui Jia, Maokun Li et al.·Oct 31, 2025SaveLearn