Graph-based Descriptors for Condensed Matter
An Wang, Gabriele C. Sosso
Computational Physics papers — page 62
physics.comp-phBrowse archive
Thermal Stoner-Wohlfarth Model for Magnetodynamics of Single Domain Nanoparticles: Implementation and Validation
Deniz Mostarac, Andrey A. Kuznetsov, Santiago Helbig et al.SOFI: Finding point group symmetries in atomic clusters as finding the set of degenerate solutions in a shape-matching problem
Miha Gunde, Nicolas Salles, Luca Grisanti et al.Simulating the dynamics of NV- formation in diamond in the presence of carbon self-interstitials
Guangzhao Chen, Joseph C. A. Prentice, Jason M. SmithKinetic representation of the unified gas-kinetic wave-particle method and beyond
Zhaoli Guo, Yajun Zhu, Kun XuAccelerating crystal structure search through active learning with neural networks for rapid relaxations
Stefaan S. P. Hessmann, Kristof T. Schütt, Niklas W. A. Gebauer et al.Review of the finite difference Hartree-Fock method for atoms and diatomic molecules, and its implementation in the x2dhf program
Jacek Kobus, Susi LehtolaCarlo.jl: A general framework for Monte Carlo simulations in Julia
Lukas WeberA Workflow-Centric Approach to Generating FAIR Data Objects for Computationally Generated Microstructure-Sensitive Mechanical Data
Ronak Shoghi, Alexander HartmaierRevisiting Shooting Point Monte Carlo Methods for Transition Path Sampling
Sebastian Falkner, Alessandro Coretti, Baron Peters et al.G4CASCADE: A data-driven implementation of (n, γ) cascades in Geant4
Leo Weimer, Emma Ellingwood, Otis Fischer et al.Distilling Machine Learning's Added Value: Pareto Fronts in Atmospheric Applications
Tom Beucler, Arthur Grundner, Sara Shamekh et al.Computational Self-Assembly of a Six-Fold Chiral Quasicrystal
Nydia Roxana Varela-Rosales, Michael EngelDiff-PIC: Revolutionizing Particle-In-Cell Nuclear Fusion Simulation with Diffusion Models
Chuan Liu, Chunshu Wu, Shihui Cao et al.PLIC-Net: A Machine Learning Approach for 3D Interface Reconstruction in Volume of Fluid Methods
Andrew Cahaly, Fabien Evrard, Olivier DesjardinsExact average many-body interatomic interaction model for random alloys
Max HodappAn iterative Monte Carlo method to solve nonlinear second-order differential equations
Martín Chávez-Páez, Enrique González-Tovar, Guillermo Iván Guerrero-GarcíaHyperparameter Optimization for Atomic Cluster Expansion Potentials
Daniel F. Thomas du Toit, Yuxing Zhou, Volker L. DeringerFast and scalable finite-element based approach for density functional theory calculations using projector-augmented wave method
Kartick Ramakrishnan, Sambit Das, Phani MotamarriDiscovery of Green's function based on symbolic regression with physical hard constraints
Jianghang Gu, Mengge Du, Yuntian Chen et al.Invariant Discovery of Features Across Multiple Length Scales: Applications in Microscopy and Autonomous Materials Characterization
Aditya Raghavan, Utkarsh Pratiush, Mani Valleti et al.Multilevel Fast Multipole Algorithm for Electromagnetic Scattering by Large Metasurfaces using Static Mode Representation
Emanuele Corsaro, Giovanni Miano, Antonello Tamburrino et al.Advanced Techniques for High-Performance Fock Matrix Construction on GPU Clusters
Elise Palethorpe, Ryan Stocks, Giuseppe M. J. BarcaBMach: a Bayesian machine for optimizing Hubbard U parameters in DFT+U with machine learning
Ritwik DasApproximating electromagnetic fields in discontinuous media using a single physics-informed neural network
Michel Nohra, Steven Dufour