Efficient Frozen Gaussian Sampling Algorithms for Nonadiabatic Quantum Dynamics at Metal SurfacesIn this article, we propose a Frozen Gaussian Sampling (FGS) algorithm for simulating nonadiabatic quantum dynamics at metal surfaces with a continuous spectrum. This method consists of a Monte-Carlo…Zhen Huang, Limin Xu, Zhennan Zhou·Jun 5, 2022SaveLearn
A force-based gradient descent method for ab initio atomic structure relaxationForce-based algorithms for ab initio atomic structure relaxation, such as conjugate gradient methods, usually get stuck in the line minimization processes along search directions,…Yukuan Hu, Xingyu Gao, Yafan Zhao et al.·Jun 5, 2022SaveLearn
KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis setKSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design features of the…Shizhe Jiao, Zhenlin Zhang, Kai Wu et al.·Jun 4, 2022SaveLearn
Seamless GPU acceleration for C++ based physics with the Metal Shading Language on Apple's M series unified chipsThe M series of chips produced by Apple have proven a capable and power-efficient alternative to mainstream Intel and AMD x86 processors for everyday tasks. Additionally, the unified design…Lars Gebraad, Andreas Fichtner·Jun 3, 2022SaveLearn
The PUMAS libraryThe PUMAS library is a transport engine for muon and tau leptons in matter. It can operate with a configurable level of details, from a fast deterministic CSDA mode to a detailed Monte~Carlo…Valentin Niess·Jun 3, 2022SaveLearn
Wigner-Smith Time Delay Matrix for Electromagnetics: Systems with Material Dispersion and LossesThe Wigner-Smith (WS) time delay matrix relates a system's scattering matrix to its frequency derivative and gives rise to so-called WS modes that experience well-defined group delays when…Yiqian Mao, Utkarsh R. Patel, Eric Michielssen·Jun 3, 2022SaveLearn
Deep Learning Architecture Based Approach For 2D-Simulation of Microwave Plasma InteractionThis paper presents a convolutional neural network (CNN)-based deep learning model, inspired from UNet with series of encoder and decoder units with skip connections, for the simulation of…Mihir Desai, Pratik Ghosh, Ahlad Kumar et al.·Jun 2, 2022SaveLearn
Gapped-filtering for efficient Chebyshev expansion of the density projection operatorWe develop the gapped-filtering method, whereby a short Chebyshev expansion accurately represents the density-matrix operator. The method optimizes the Chebyshev coefficients to give the correct…Minh Nguyen, Daniel Neuhauser·Jun 2, 2022SaveLearn
Extending OpenKIM with an Uncertainty Quantification Toolkit for Molecular ModelingAtomistic simulations are an important tool in materials modeling. Interatomic potentials (IPs) are at the heart of such molecular models, and the accuracy of a model's predictions depends strongly…Yonatan Kurniawan, Cody L. Petrie, Mark K. Transtrum et al.·Jun 1, 2022SaveLearn
Discrete-velocity-direction models of BGK-type with minimum entropy: I. Basic ideaIn this series of works, we develop a discrete-velocity-direction model (DVDM) with collisions of BGK-type for simulating rarefied flows. Unlike the conventional kinetic models (both BGK and…Huang Qian, Chen Yihong, Yong Wen-An·Jun 1, 2022SaveLearn
Rectangular multiple-relaxation-time lattice Boltzmann method for the Navier-Stokes and nonlinear convection-diffusion equations: General equilibrium and some important issuesIn this paper, we develop a general rectangular multiple-relaxation-time lattice Boltzmann (RMRT-LB) method for the Navier-Stokes equations (NSEs) and nonlinear convection-diffusion equation (NCDE)…Zhenhua Chai, Xiaolei Yuan, Baochang Shi·Jun 1, 2022SaveLearn
Chemical bonding in large systems using projected population analysis from real-space density functional theory calculationsWe present an efficient and scalable computational approach for conducting projected population analysis from real-space finite-element (FE) based Kohn-Sham density functional theory calculations…Kartick Ramakrishnan, Sai Krishna Kishore Nori, Seung-Cheol Lee et al.·May 30, 2022SaveLearn
Radiative Heat Transfer Calculations using Full Spectrum k-Distribution Method for Benchmark Test CasesIn the present work, the full spectrum k-distribution method (FSK) has been adopted to calculate the radiative heat transfer in the presence of participating gaseous medium within an enclosure. The…Kamal Khemani, Shreesh Parvatikar, Pradeep Kumar·May 29, 2022SaveLearn
Transfer Learning as a Method to Reproduce High-Fidelity NLTE Opacities in SimulationsSimulations of high-energy density physics often need non-local thermodynamic equilibrium (NLTE) opacity data. This data, however, is expensive to produce at relatively low-fidelity. It is even more…Michael D. Vander Wal, Ryan G. McClarren, Kelli D. Humbird·May 28, 2022SaveLearn
Monte-Carlo Simulations of Superconducting Tunnel Junction Quantum Sensors for the BeEST ExperimentSuperconducting Tunnel Junctions (STJs) are used as high-resolution quantum sensors to search for evidence of sterile neutrinos in the electron capture decay of 7Be. We are developing…Connor E. Bray, Larry J. Hiller, Kyle G. Leach et al.·May 27, 2022SaveLearn
Random batch sum-of-Gaussians method for molecular dynamics simulations of particle systemsWe develop an accurate, highly efficient and scalable random batch sum-of-Gaussians (RBSOG) method for molecular dynamics simulations of systems with long-range interactions. The idea of the RBSOG…Jiuyang Liang, Zhenli Xu, Qi Zhou·May 27, 2022SaveLearn
Towards analytical calculation of the magnetic flux measured by magnetometersThis paper reviews magnetic flux signal calculations through pick-up loops using vector spherical harmonic expansion under the quasi-static approximation, and presents a near-analytical method of…Wan-Jin Yeo, Yao-Rui Yeo, Samu Taulu·May 26, 2022SaveLearn
GiNaCDE: the high-performance F-expansion and First Integral Methods with C++ library for solving Nonlinear Differential EquationsWe present the algorithms for three popular methods: F-expansion, modified F-expansion, and first integral methods to automatically get closed-form traveling-wave solutions of nonlinear partial…Mithun Bairagi·May 25, 2022SaveLearn
Exchanging replicas with unequal cost, infinitely and permanentlyWe developed a replica exchange method that is effectively parallelizable even if the computational cost of the Monte Carlo moves in the parallel replicas are considerably different, for instance,…Sander Roet, Daniel T. Zhang, Titus S. van Erp·May 25, 2022SaveLearn
Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular DynamicsThe non-orthogonal local submatrix method applied to electronic-structure based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32 mixed floating-point arithmetic when using…Robert Schade, Tobias Kenter, Hossam Elgabarty et al.·May 24, 2022SaveLearn
A New Formulation for the Concerted Alchemical Calculation of van der Waals and Coulomb Components of Solvation Free EnergiesAlchemical free energy calculations via molecular dynamics have been widely used to obtain thermodynamic properties related to protein-ligand binding and solute-solvent interactions. Although…Gabriela B. Correa, Jessica C. S. L. Maciel, Frederico W. Tavares et al.·May 23, 2022SaveLearn
Cross-mode Stabilized Stochastic Shallow Water Systems Using Stochastic Finite Element MethodsThe development of surrogate models to study uncertainties in hydrologic systems requires significant effort in the development of sampling strategies and forward model simulations. Furthermore, in…Chen Chen, Clint Dawson, Eirik Valseth·May 23, 2022SaveLearn
Using Maple and GRTensorIII in relativistic spherical modelsThis article presents some aspects and experience in the use of algebraic manipulation software applied to general relativity. Some years ago certain results were reported using computer algebra…Víctor Medina·May 23, 2022SaveLearn
Scaling and performance portability of the particle-in-cell scheme for plasma physics applications through mini-apps targeting exascale architecturesWe perform a scaling and performance portability study of the particle-in-cell scheme for plasma physics applications through a set of mini-apps we name "Alpine", which can make use of exascale…Sriramkrishnan Muralikrishnan, Matthias Frey, Alessandro Vinciguerra et al.·May 23, 2022SaveLearn
A quantum-inspired method for solving the Vlasov-Poisson equationsKinetic simulations of collisionless (or weakly collisional) plasmas using the Vlasov equation are often infeasible due to high resolution requirements and the exponential scaling of computational…Erika Ye, Nuno F. G. Loureiro·May 22, 2022SaveLearn