Weighted nodal domain averages of eigenstates for quantum Monte Carlo and beyondWe study the nodal properties of many-body eigenstates of stationary Schr\"odinger equation that affect the accuracy of real-space quantum Monte Carlo calculations. In particular, we introduce…Lubos Mitas, Abdulgani Annaberdiyev·Sep 3, 2021SaveLearn
An efficient plasma-surface interaction surrogate model for sputtering processes based on autoencoder neural networksSimulations of thin film sputter deposition require the separation of the plasma and material transport in the gas-phase from the growth/sputtering processes at the bounding surfaces. Interface…Tobias Gergs, Borislav Borislavov, Jan Trieschmann·Sep 3, 2021SaveLearn
Order-N orbital-free density-functional calculations with machine learning of functional derivatives for semiconductors and metalsOrbital-free density functional theory (OFDFT) offers a challenging way of electronic-structure calculations scaled as O(N) computation for system size N. We here develop a scheme of…Fumihiro Imoto, Masatoshi Imada, Atsushi Oshiyama·Sep 2, 2021SaveLearn
Boosting the Conformational Sampling by Combining Replica Exchange with Solute Tempering and Well-Sliced MetadynamicsMethods that combine collective variable (CV) based enhanced sampling and global tempering approaches are used in speeding-up the conformational sampling and free energy calculation of large and soft…Anji Babu Kapakayala, Nisanth N. Nair·Aug 31, 2021SaveLearn
Machine Learning-Based Statistical Closure Models for Turbulent Dynamical SystemsWe propose a Machine Learning (ML) non-Markovian closure modeling framework for accurate predictions of statistical responses of turbulent dynamical systems subjected to external forcings. One of the…Di Qi, John Harlim·Aug 30, 2021SaveLearn
Numerical integration of quantum time evolution in a curved manifoldThe numerical integration of the Schr\"odinger equation by discretization of time is explored for the curved manifolds arising from finite representations based on evolving basis states. In…Jessica F. K. Halliday, Emilio Artacho·Aug 28, 2021SaveLearn
Collective Variables for Free Energy Surface Tailoring -- Understanding and Modifying Functionality in Systems Dominated by Rare EventsWe introduce a method for elucidating and modifying the functionality of systems dominated by rare events that relies on the automated tuning of their underlying free energy surface. The proposed…Dan Mendels, Juan J. de Pablo·Aug 28, 2021SaveLearn
Small Sample Limit of the Bennett Acceptance Ratio Method and the Variationally Derived IntermediatesFree energy calculations based on atomistic Hamiltonians provide microscopic insight into the thermodynamic driving forces of biophysical or condensed matter systems. Many approaches use intermediate…Martin Reinhardt, Helmut Grubmüller·Aug 27, 2021SaveLearn
A TensorFlow Simulation Framework for Scientific Computing of Fluid Flows on Tensor Processing UnitsA computational fluid dynamics (CFD) simulation framework for fluid-flow prediction is developed on the Tensor Processing Unit (TPU) platform. The TPU architecture is featured with accelerated dense…Qing Wang, Matthias Ihme, Yi-Fan Chen et al.·Aug 25, 2021SaveLearn
Full-Spin-Wave-Scaled Finite Element Stochastic Micromagnetism: Mesh-Independent FUSSS LLG Simulations of Ferromagnetic Resonance and ReversalIn this paper, we address the problem that standard stochastic Landau-Lifshitz-Gilbert (sLLG) simulations typically produce results that show unphysical mesh-size dependence. The root cause of this…Harald Oezelt, Luman Qu, Alexander Kovacs et al.·Aug 24, 2021SaveLearn
Physics makes the difference: Bayesian optimization and active learning via augmented Gaussian processBoth experimental and computational methods for the exploration of structure, functionality, and properties of materials often necessitate the search across broad parameter spaces to discover optimal…Maxim Ziatdinov, Ayana Ghosh, Sergei V. Kalinin·Aug 23, 2021SaveLearn
Differentiable programming for particle physics simulationsWe describe how to apply adjoint sensitivity methods to backward Monte-Carlo schemes arising from simulations of particles passing through matter. Relying on this, we demonstrate derivative based…Roland Grinis·Aug 23, 2021SaveLearn
A Deterministic Solution of the Wigner Transport Equation with Infinite Correlation LengthWe propose a new formulation of the Wigner transport equation with infinite correlation length. Since the maximum correlation length is not limited to a finite value, there is no uncertainty in the…Kyoung Yeon Kim, Byung-Gook Park·Aug 23, 2021SaveLearn
A Metropolis Monte Carlo Algorithm for Merging Single-Particle Diffraction IntensitiesSingle-particle imaging with X-ray free-electron lasers depends crucially on algorithms that merge large numbers of weak diffraction patterns despite missing measurements of parameters such as…B. R. Mobley, K. E. Schmidt, J. P. Chen et al.·Aug 20, 2021SaveLearn
Thin-Shell Approach for Modeling Superconducting Tapes in the H-φ Finite-Element FormulationThis paper presents a novel finite-element approach for the electromagnetic modeling of superconducting coated conductors. We combine a thin-shell (TS) method to the H-φ formulation to avoid…Bruno de Sousa Alves, Valtteri Lahtinen, Marc Laforest et al.·Aug 19, 2021SaveLearn
Field moment expansion method for interacting Bosonic systemsWe introduce a numerical method and python package, https://github.com/andillio/CHiMES, that simulates quantum systems initially well approximated by mean field theory using a second order extension…Andrew Eberhardt, Michael Kopp, Alvaro Zamora et al.·Aug 19, 2021SaveLearn
Multiple-distribution-function lattice Boltzmann method for convection-diffusion-system based incompressible Navier-Stokes equationsIn this paper, a multiple-distribution-function lattice Boltzmann method (MDF-LBM) with multiple-relaxation-time model is proposed for incompressible Navier-Stokes equations (NSEs) which are…Zhenhua Chai, Baochang Shi, Chengjie Zhan·Aug 19, 2021SaveLearn
Gaussian mixture model clustering algorithms for the analysis of high-precision mass measurementsThe development of the phase-imaging ion-cyclotron resonance (PI-ICR) technique for use in Penning trap mass spectrometry (PTMS) increased the speed and precision with which PTMS experiments can be…Colin M. Weber, Dwaipayan Ray, Adrian A. Valverde et al.·Aug 18, 2021SaveLearn
Spectral Element Method for the Elastic/Acoustic Waveguide Problem in Anisotropic MetamaterialsIn order to simulate elastic wave propagation in a complex structure with inhomogeneous media, we often need to obtain the propagating eigenmodes of an elastic waveguide. As the waveguide is assumed…An Qi Ge, Ming Wei Zhuang, Jie Liu et al.·Aug 17, 2021SaveLearn
A mimetic discretization of the macroscopic Maxwell equations in Hamiltonian formA mimetic spectral element discretization, utilizing a novel Galerkin projection Hodge star operator, of the macroscopic Maxwell equations in Hamiltonian form is presented. The idea of splitting…William Barham, Yaman Güçlü, Philip J. Morrison et al.·Aug 17, 2021SaveLearn
Variational Inference at Glacier ScaleWe characterize the complete joint posterior distribution over spatially-varying basal traction and and ice softness parameters of an ice sheet model from observations of surface speed by using…Douglas J. Brinkerhoff·Aug 16, 2021SaveLearn
Effects of interlayer exchange on collapse mechanisms and stability of magnetic skyrmionsTheoretical calculations of thermally activated decay of skyrmions in systems comprising several magnetic monolayers are presented, with a special focus on bilayer systems. Mechanisms of skyrmion…Hendrik Schrautzer, Stephan von Malottki, Pavel F. Bessarab et al.·Aug 16, 2021SaveLearn
Analytical Mechanics With Quasi-VelocitiesThis paper presents a formulation of Lagrangian dynamics of constrained mechanical systems in terms of reduced quasi-velocities and quasi-forces that can be used for simulation, analysis, and control…Farhad Aghili·Aug 16, 2021SaveLearn
Conductive Heat Transfer through Nanoconfined Gas: From Continuum to Free-Molecular RegimeIn the past few decades, great efforts have been devoted to studying heat transfer on the nanoscale due to its importance in multiple technologies such as thermal control and sensing applications.…Reza Rabani, Samy Merabia, Ahmadreza Pishevar·Aug 15, 2021SaveLearn
A low-dissipation HLLD approximate Riemann solver for a very wide range of Mach numbersWe propose a new Harten-Lax-van Leer discontinuities (HLLD) approximate Riemann solver to improve the stability of shocks and the accuracy of low-speed flows in multidimensional magnetohydrodynamic…Takashi Minoshima, Takahiro Miyoshi·Aug 11, 2021SaveLearn