Applying a Riesz-projection-based contour integral eigenvalue solver to compute resonance modes of a VCSELWe investigate the calculation of resonance modes of a VCSEL with a Riesz projection eigenvalue solver. The eigenvalue solver is based on the principle of contour integration where for the solution…Lilli Kuen, Fridtjof Betz, Felix Binkowski et al.·Jun 5, 2023SaveLearn
Using machine learning to find exact analytic solutions to analytically posed physics problemsWe investigate the use of machine learning for solving analytic problems in theoretical physics. In particular, symbolic regression (SR) is making rapid progress in recent years as a tool to fit data…Sahel Ashhab·Jun 5, 2023SaveLearn
Computational Model for Predicting Particle Fracture During Electrode CalenderingIn the context of calling for low carbon emissions, lithium-ion batteries (LIBs) have been widely concerned as a power source for electric vehicles, so the fundamental science behind their…Jiahui Xu, Brayan Paredes-Goyes, Zeliang Su et al.·Jun 3, 2023SaveLearn
multiRegionFoam -- A Unified Multiphysics Framework for Multi-Region Coupled Continuum-Physical ProblemsThis paper presents a unified framework, called multiRegionFoam, for solving multiphysics problems of the multi-region coupling type within OpenFOAM (FOAM-extend). It is intended to supersede the…Heba Alkafri, Constantin Habes, Mohammed Elwardi Fadeli et al.·Jun 2, 2023SaveLearn
Efficient Approximation of Molecular Kinetics using Random Fourier FeaturesSlow kinetic processes of molecular systems can be analyzed by computing dominant eigenpairs of the Koopman operator or its generator. In this context, the Variational Approach to Markov Processes…Feliks Nüske, Stefan Klus·Jun 1, 2023SaveLearn
Automated mixing of maximally localized Wannier functions into target manifoldsMaximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials. Recently, robust and…Junfeng Qiao, Giovanni Pizzi, Nicola Marzari·Jun 1, 2023SaveLearn
Data-scarce surrogate modeling of shock-induced pore collapse processUnderstanding the mechanisms of shock-induced pore collapse is of great interest in various disciplines in sciences and engineering, including materials science, biological sciences, and geophysics.…Siu Wun Cheung, Youngsoo Choi, H. Keo Springer et al.·May 31, 2023SaveLearn
A set of moment tensor potentials for zirconium with increasing complexityMachine learning force fields (MLFFs) are an increasingly popular choice for atomistic simulations due to their high fidelity and improvable nature. Here, we propose a hybrid small-cell approach that…Yu Luo, Jason A. Meziere, German D. Samolyuk et al.·May 31, 2023SaveLearn
A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvarIdentifying a reduced set of collective variables is critical for understanding atomistic simulations and accelerating them through enhanced sampling techniques. Recently, several methods have been…Luigi Bonati, Enrico Trizio, Andrea Rizzi et al.·May 31, 2023SaveLearn
On numerical solutions of the time-dependent Schr\"odinger equationWe review an explicit approach to obtaining numerical solutions of the Schr\"odinger equation that is conceptionally straightforward and capable of significant accuracy and efficiency. The method and…Wytse van Dijk·May 30, 2023SaveLearn
Exchange--correlation bound states of the triplet soft--sphere fermions by the path integral Monte Carlo simulationsPath integral Monte Carlo simulations in the Wigner approach to quantum mechanics has been applied to calculate momentum and spin--resolved radial distribution functions of the strongly correlated…V. S. Filinov, R. A. Syrovatka, P. R. Levashov·May 30, 2023SaveLearn
Quadratic Scaling Bosonic Path Integral Molecular DynamicsBosonic exchange symmetry leads to fascinating quantum phenomena, from exciton condensation in quantum materials to the superfluidity of liquid Helium-4. Unfortunately, path integral molecular…Yotam M. Y. Feldman, Barak Hirshberg·May 29, 2023SaveLearn
A generalized curvilinear solver for spherical shell Rayleigh-B\'enard convectionA three-dimensional finite-difference solver has been developed and implemented for Boussinesq convection in a spherical shell. The solver transforms any complex curvilinear domain into an equivalent…Souvik Naskar, Karu Chongsiripinyo, Anikesh Pal et al.·May 29, 2023SaveLearn
Computational modeling of viscoelastic backsheet materials for photovoltaicsThe viscoelastic response of backsheet materials significantly affects the durability of the photovoltaic (PV) module. In this study, the viscoelastic response of commercially available backsheet…Ajinkya Dusane, Pietro Lenarda, Marco Paggi·May 28, 2023SaveLearn
A Score-Based Model for Learning Neural WavefunctionsQuantum Monte Carlo coupled with neural network wavefunctions has shown success in computing ground states of quantum many-body systems. Existing optimization approaches compute the energy by…Xuan Zhang, Shenglong Xu, Shuiwang Ji·May 25, 2023SaveLearn
Accelerating core-level GW calculations by combining the contour deformation approach with the analytic continuation of WIn recent years, the GW method has emerged as a reliable tool for computing core-level binding energies. The contour deformation (CD) technique has been established as an efficient, scalable, and…Ramón L. Panadés-Barrueta, Dorothea Golze·May 25, 2023SaveLearn
Failure to Reproduce the Results of "A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses''We reproduced the simulations described in Wang et al [J. Non-Cryst. Sol., 498 (2018) 294-304] and found we could not obtain the results reported. The root cause was identified to be incorrect atom…François-Xavier Coudert·May 24, 2023SaveLearn
Clock Factorized Quantum Monte Carlo Method for Long-range Interacting SystemsSimulating long-range interacting systems is a challenging task due to its computational complexity that the computational effort for each local update is of order O(N), where N is the…Zhijie Fan, Chao Zhang, Youjin Deng·May 23, 2023SaveLearn
Computing photoionization spectra in Gaussian basis setsWe present a method to compute the photoionization spectra of atoms and molecules in linear response time-dependent density functional theory. The electronic orbital variations corresponding to…Ivan Duchemin, Antoine Levitt·May 23, 2023SaveLearn
Exploring One-Cell Inversion Method for Transient Transport on GPUTo find deterministic solutions to the transient SN neutron transport equation, iterative schemes are typically used to treat the scattering (and fission) source terms. We explore the one-cell…J. P. Morgan, Ilham Variansyah, Todd S. Palmer et al.·May 22, 2023SaveLearn
Two-fluid Physical Modeling of Superconducting Resonators in the ARTEMIS FrameworkIn this work, we implement a new London equation module for superconductivity in the GPU-enabled ARTEMIS framework, and couple it to a finite-difference time-domain solver for Maxwell's equations. We…Revathi Jambunathan, Zhi Yao, Richard Lombardini et al.·May 22, 2023SaveLearn
Estimating Gibbs free energies via isobaric-isothermal flowsWe present a machine-learning model based on normalizing flows that is trained to sample from the isobaric-isothermal ensemble. In our approach, we approximate the joint distribution of a…Peter Wirnsberger, Borja Ibarz, George Papamakarios·May 22, 2023SaveLearn
A direct unified wave-particle method for simulating non-equilibrium flowsIn this work, the Navier-Stokes (NS) solver is combined with the Direct simulation Monte Carlo (DSMC) solver in a direct way, under the wave-particle formulation [J. Comput. Phys. 401, 108977…Junzhe Cao, Sha Liu, Sirui Yang et al.·May 20, 2023SaveLearn
PANNA 2.0: Efficient neural network interatomic potentials and new architecturesWe present the latest release of PANNA 2.0 (Properties from Artificial Neural Network Architectures), a code for the generation of neural network interatomic potentials based on local atomic…Franco Pellegrini, Ruggero Lot, Yusuf Shaidu et al.·May 19, 2023SaveLearn
The Spectral Integral Method (SIM) for the Scattering from an Arbitrary Number of Circular PEC CylindersWe present an accurate spectral integral method (SIM) for the analyses of scattering from multiple circular perfect electric conductor (PEC) cylinders. It solves the coupled surface integral…Qing Huo Liu, Siwei Wan, Chunhui Zhu·May 19, 2023SaveLearn