Introducing GPU-acceleration into the Python-based Simulations of Chemistry FrameworkWe introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electron repulsion…Rui Li, Qiming Sun, Xing Zhang et al.·Jul 12, 2024SaveLearn
Conservative Closures of the Vlasov-Poisson Equations Based on Symmetrically Weighted Hermite Spectral ExpansionWe derive conservative closures of the Vlasov-Poisson equations discretized in velocity via the symmetrically weighted Hermite spectral expansion. The short note analyzes the conservative closures…Opal Issan, Oleksandr Koshkarov, Federico D. Halpern et al.·Jul 12, 2024SaveLearn
RBMD: A molecular dynamics package enabling to simulate 10 million all-atom particles in a single graphics processing unitThis paper introduces a random-batch molecular dynamics (RBMD) package for fast simulations of particle systems at the nano/micro scale. Different from existing packages, the RBMD uses random batch…Weihang Gao, Teng Zhao, Yongfa Guo et al.·Jul 12, 2024SaveLearn
Accelerating Eigenvalue Computation for Nuclear Structure Calculations via Perturbative CorrectionsWe present a new method for computing the lowest few eigenvalues and the corresponding eigenvectors of a nuclear many-body Hamiltonian represented in a truncated configuration interaction subspace,…Dong Min Roh, Esmond Ng, Chao Yang et al.·Jul 12, 2024SaveLearn
Modeling straight and circle swimmers via immersed boundary methods: from single swimmer to collective motionWe propose a minimal model of microswimmer based on immersed boundary methods. We describe a swimmer (either pusher or puller) as a distribution of point forces, representing the swimmer's flagellum…Francesco Michele Ventrella, Guido Boffetta, Massimo Cencini et al.·Jul 11, 2024SaveLearn
Unified Gas-Kinetic Wave-Particle Method for Multiscale Flow Simulation of Partially Ionized PlasmaThe Unified Gas-Kinetic Wave-Particle (UGKWP) method is constructed for partially ionized plasma (PIP). This method possesses both multiscale and unified preserving (UP) properties. The multiscale…Zhigang Pu, Kun Xu·Jul 10, 2024SaveLearn
Multiscale simulation of rarefied gas dynamics via direct intermittent GSIS-DSMC couplingThe general synthetic iterative scheme (GSIS) has proven its efficacy in modeling rarefied gas dynamics, where the steady-state solutions are obtained after dozens of iterations of the Boltzmann…Liyan Luo, Lei Wu·Jul 9, 2024SaveLearn
Structure Preserving Restarts of the Non-Symmetric Lanczos Algorithm via the Implicitly shifted LR algorithmThe implicitly shifted QR iteration is used as a restart procedure for the Arnoldi method for the calculation of a few dominant eigenvalues of a large matrix. We show that the underlying idea of…Prabal S. Negi, Cristobal Arratia·Jul 9, 2024SaveLearn
Beyond theory driven discovery: hot random search and datum derived structuresData driven methods have transformed the prospects of the computational chemical sciences, with machine learned interatomic potentials (MLIPs) speeding up calculations by several orders of magnitude.…Chris J. Pickard·Jul 8, 2024SaveLearn
Fast and spectrally accurate construction of adaptive diagonal basis sets for electronic structureIn this article, we combine the periodic sinc basis set with a curvilinear coordinate system for electronic structure calculations. This extension allows for variable resolution across the…Michael Lindsey, Sandeep Sharma·Jul 8, 2024SaveLearn
Limit theorems for the neutron transport equationOver the last decade, ingenuous developments in Monte Carlo methods have enabled the unbiased estimation of adjoint-weighted reactor parameters expressed as bilinear forms, such as kinetics…Eric Dumonteil, Emma Horton, Andreas E. Kyprianou et al.·Jul 5, 2024SaveLearn
Peering inside the black box: Learning the relevance of many-body functions in Neural Network potentialsMachine learned potentials are becoming a popular tool to define an effective energy model for complex systems, either incorporating electronic structure effects at the atomistic resolution, or…Klara Bonneau, Jonas Lederer, Clark Templeton et al.·Jul 5, 2024SaveLearn
Exploring control of the emergent exciton insulator state in 1T-TiSe2 monolayer by state-of-the-art theory modelsThe layered transition metal dichalcogenide 1T-TiSe2 is of great research interest, having intriguing properties of charge density waves (CDW) and superconductivity under doping or pressurizing.…Hong Tang, Li Yin, Gábor I. Csonka et al.·Jul 4, 2024SaveLearn
Efficient Forward-Mode Algorithmic Derivatives of Geant4We have applied an operator-overloading forward-mode algorithmic differentiation tool to the Monte-Carlo particle simulation toolkit Geant4. Our differentiated version of Geant4 allows computing mean…Max Aehle, Xuan Tung Nguyen, Mihály Novák et al.·Jul 3, 2024SaveLearn
Learning tensor networks with tensor cross interpolation: new algorithms and librariesThe tensor cross interpolation (TCI) algorithm is a rank-revealing algorithm for decomposing low-rank, high-dimensional tensors into tensor trains/matrix product states (MPS). TCI learns a compact…Yuriel Núñez Fernández, Marc K. Ritter, Matthieu Jeannin et al.·Jul 2, 2024SaveLearn
Hyperboloidal Method for Quasinormal Modes of Non-Relativistic OperatorsThe recently reported compactified hyperboloidal method has found wide use in the numerical computation of quasinormal modes, with implications for fields as diverse as gravitational physics and…Christopher Burgess, Friedrich Koenig·Jul 1, 2024SaveLearn
Kubernetes Deployment Options for On-Prem ClustersOver the last decade, the Kubernetes container orchestration platform has become essential to many scientific workflows. Despite its popularity, deploying a production-ready Kubernetes cluster…Lincoln Bryant, Robert W. Gardner, Fengping Hu et al.·Jun 28, 2024SaveLearn
Simple proof that there is no sign problem in Path Integral Monte Carlo simulations of fermions in one dimensionIt is widely known that there is no sign problem in Path Integral Monte Carlo (PIMC) simulations of fermions in one dimension. Yet, as far as the author is aware, there is no direct proof of this in…Siu A. Chin·Jun 28, 2024SaveLearn
Cauliflower shapes of bacterial clusters in the off-lattice Eden model for bacterial growth in a Petri dish with an agar layerWe developed the off-lattice Eden model to simulate the growth of bacterial colonies in the three-dimensional geometry of a Petri dish. In contrast to its two-dimensional counterpart, our model takes…Szymon Kaczmarczyk, Filip Koza, Damian Śnieżek et al.·Jun 28, 2024SaveLearn
Neural Network Representations of Multiphase Equations of StateEquations of State model relations between thermodynamic variables and are ubiquitous in scientific modelling, appearing in modern day applications ranging from Astrophysics to Climate Science. The…George A. Kevrekidis, Daniel A. Serino, Alexander Kaltenborn et al.·Jun 28, 2024SaveLearn
Understanding the Impact of openPMD on BIT1, a Particle-in-Cell Monte Carlo Code, through Instrumentation, Monitoring, and In-Situ AnalysisParticle-in-Cell Monte Carlo simulations on large-scale systems play a fundamental role in understanding the complexities of plasma dynamics in fusion devices. Efficient handling and analysis of vast…Jeremy J. Williams, Stefan Costea, Allen D. Malony et al.·Jun 27, 2024SaveLearn
QMol-grid: A MATLAB package for quantum-mechanical simulations in atomic and molecular systemsThe QMol-grid package provides a suite of routines for performing quantum-mechanical simulations in atomic and molecular systems, currently implemented in one spatial dimension. It supports ground-…Francois Mauger, Cristel Chandre·Jun 25, 2024SaveLearn
Improving density matrix electronic structure method by deep learningThe combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic…Zechen Tang, Nianlong Zou, He Li et al.·Jun 25, 2024SaveLearn
Pseudo grid-based physics-informed convolutional-recurrent network solving the integrable nonlinear lattice equationsTraditional discrete learning methods involve discretizing continuous equations using difference schemes, necessitating considerations of stability and convergence. Integrable nonlinear lattice…Zhe Lin, Yong Chen·Jun 25, 2024SaveLearn
PIC2O-Sim: A Physics-Inspired Causality-Aware Dynamic Convolutional Neural Operator for Ultra-Fast Photonic Device FDTD SimulationThe finite-difference time-domain (FDTD) method, which is important in photonic hardware design flow, is widely adopted to solve time-domain Maxwell equations. However, FDTD is known for its…Pingchuan Ma, Haoyu Yang, Zhengqi Gao et al.·Jun 24, 2024SaveLearn