Heat conduction theory including phonon coherenceUnderstanding and quantifying the fundamental physical property of coherence of thermal excitations is a long-standing and general problem in physics. The conventional theory, i.e. the phonon gas…Zhongwei Zhang, Yangyu Guo, Marc Bescond et al.·Oct 19, 2021SaveLearn
On the pure state v-representability of density matrix embedding theoryDensity matrix embedding theory (DMET) formally requires the matching of density matrix blocks obtained from high-level and low-level theories, but this is sometimes not achievable in practical…Fabian M. Faulstich, Raehyun Kim, Zhi-Hao Cui et al.·Oct 18, 2021SaveLearn
Ising Machine Based on Electrically Coupled Spin Hall Nano-OscillatorsThe Ising machine is an unconventional computing architecture that can be used to solve NP-hard combinatorial optimization problems more efficiently than traditional von Neumann architectures. Fast,…Brooke C. McGoldrick, Jonathan Z. Sun, Luqiao Liu·Oct 17, 2021SaveLearn
Human learning for molecular simulations: the Collective Variables Dashboard in VMDThe Collective Variables Dashboard is a software tool for real-time, seamless exploration of molecular structures and trajectories in a customizable space of collective variables. The Dashboard…Jérôme Hénin, Laura J. S. Lopes, Giacomo Fiorin·Oct 17, 2021SaveLearn
A reduced unified continuum formulation for vascular fluid-structure interactionWe recently derived the unified continuum and variational multiscale formulation for fluid-structure interaction (FSI) using the Gibbs free energy. Restricting our attention to vascular FSI, we now…Ingrid S. Lan, Ju Liu, Weiguang Yang et al.·Oct 15, 2021SaveLearn
Simple Periodic Boundary Conditions for Molecular Simulation of Uniaxial FlowWe present rotating periodic boundary conditions (PBCs) for the simulation of nonequilibrium molecular dynamics (NEMD) under uniaxial stretching flow (USF) or biaxial stretching flow (BSF). Such…Matthew Dobson, Abdel Kader Geraldo·Oct 15, 2021SaveLearn
A fully conservative sharp-interface method for compressible mulitphase flows with phase changeA fully conservative sharp-interface method is developed for multiphase flows with phase change. The coupling between two phases is implemented via introducing the interfacial fluxes, which are…Tian Long, Jinsheng Cai, Shucheng Pan·Oct 15, 2021SaveLearn
Computing vibrational energy levels by solving linear equations using a tensor method with an imposed rankPresent day computers do not have enough memory to store the high-dimensional tensors required when using a direct product basis to compute vibrational energy levels of a polyatomic molecule with…Sangeeth Das Kallullathil, Tucker Carrington·Oct 15, 2021SaveLearn
Bayesian optimization package: PHYSBOPHYSBO (optimization tools for PHYSics based on Bayesian Optimization) is a Python library for fast and scalable Bayesian optimization. It has been developed mainly for application in the basic…Yuichi Motoyama, Ryo Tamura, Kazuyoshi Yoshimi et al.·Oct 15, 2021SaveLearn
Distributed Reconstruction Algorithm for Electron Tomography with Multiple-scattering SamplesThree-dimensional electron tomography is used to understand the structure and properties of samples in chemistry, materials science, geoscience, and biology. With the recent development of…David Ren, Michael Whittaker, Colin Ophus et al.·Oct 15, 2021SaveLearn
Improving the Scaling and Performance of Multiple Time Stepping based Molecular Dynamics with Hybrid Density FunctionalsDensity functionals at the level of the Generalized Gradient Approximation (GGA) and a plane-wave basis set are widely used today to perform ab initio molecular dynamics (AIMD) simulations. Going up…Sagarmoy Mandal, Ritama Kar, Tobias Kloeffel et al.·Oct 14, 2021SaveLearn
Exploring complex pattern formation with convolutional neural networksMany nonequilibrium systems, such as biochemical reactions and socioeconomic interactions, can be described by reaction-diffusion equations that demonstrate a wide variety of complex spatiotemporal…Christian Scholz, Sandy Scholz·Oct 14, 2021SaveLearn
libdlr: Efficient imaginary time calculations using the discrete Lehmann representationWe introduce libdlr, a library implementing the recently introduced discrete Lehmann representation (DLR) of imaginary time Green's functions. The DLR basis consists of a collection of exponentials…Jason Kaye, Kun Chen, Hugo U. R. Strand·Oct 13, 2021SaveLearn
Fundamental Bounds to Time-Harmonic Quadratic Metrics in Electromagnetism: Overview and ImplementationFundamental bounds on quadratic electromagnetic metrics are formulated and solved via convex optimization. Both dual formulation and method-of-moments formulation of the electric field integral…Jakub Liska, Lukas Jelinek, Miloslav Capek·Oct 11, 2021SaveLearn
Is it time to swish? Comparing activation functions in solving the Helmholtz equation using physics-informed neural networksSolving the wave equation numerically constitutes the majority of the computational cost for applications like seismic imaging and full waveform inversion. An alternative approach is to solve the…Ali Al-Safwan, Chao Song, Umair bin Waheed·Oct 11, 2021SaveLearn
Sustainable Packaging of Quantum Chemistry Software with the Nix Package ManagerThe installation of quantum chemistry software packages is commonly done manually and can be a time-consuming and complicated process. An update of the underlying Linux system requires a…Markus Kowalewski, Phillip Seeber·Oct 11, 2021SaveLearn
Interpolation of impedance matrices for varying quasi-periodic boundary conditions in 2D periodic Method of MomentsPeriodic structures can be simulated using the periodic Method of Moments. The quasi-periodicity, i.e. periodicity within a linear phase-shift, is implemented through the use of the periodic Green's…Denis Tihon, Christophe Craeye, Nilufer Ozdemir et al.·Oct 8, 2021SaveLearn
Relationship between low-discrepancy sequence and static solution to multi-bodies problemThe main interest of this paper is to study the relationship between the low-discrepancy sequence and the static solution to the multi-bodies problem in high-dimensional space. An assumption that the…Feng Wu, Yuelin Zhao, Ke Zhao et al.·Oct 8, 2021SaveLearn
On the implementation of flux limiters in algebraic frameworksThe use of flux limiters is widespread within the scientific computing community to capture shock discontinuities and are of paramount importance for the temporal integration of high-speed…Nicolás Valle, Xavier Álvarez-Farré, Andrey Gorobets et al.·Oct 6, 2021SaveLearn
Generalised and efficient wall boundary condition treatment in GPU-accelerated smoothed particle hydrodynamicsThis paper presents a generalised and efficient wall boundary treatment in the smoothed particle hydrodynamics (SPH) method for 3-D complex and arbitrary geometries with single- and multi-phase flows…Massoud Rezavand, Chi Zhang, Xiangyu Hu·Oct 6, 2021SaveLearn
A finite volume coupled level set and volume of fluid method with a mass conservation step for simulating two-phase flowsThis paper presents a finite volume method for simulating two-phase flows using a level set approach coupled with volume of fluid method capable of simulating sharp fluid interfaces. The efficiency…Konstantinos G. Lyras, Jack Lee·Oct 5, 2021SaveLearn
Development of Kinetic Energy Density Functional Using Response Function Defined on the Energy CoordinateA kinetic energy functional Ee was developed within the framework of the density-functional theory (DFT) based on the energy electron density for the purpose of realizing the orbital-free DFT. The…Hideaki Takahashi·Oct 5, 2021SaveLearn
Discovery of interpretable structural model errors by combining Bayesian sparse regression and data assimilation: A chaotic Kuramoto-Sivashinsky test caseModels of many engineering and natural systems are imperfect. The discrepancy between the mathematical representations of a true physical system and its imperfect model is called the model error.…Rambod Mojgani, Ashesh Chattopadhyay, Pedram Hassanzadeh·Oct 1, 2021SaveLearn
Highly Optimized Full-Core Reactor Simulations on SummitNek5000/RS is a highly-performant open-source spectral element code for simulation of incompressible and low-Mach fluid flow, heat transfer, and combustion with a particular focus on turbulent flows…Paul Fischer, Elia Merzari, Misun Min et al.·Oct 1, 2021SaveLearn
General Inverse Design of Thin-Film Metamaterials With Convolutional Neural NetworksThe design of metamaterials which support unique optical responses is the basis for most thin-film nanophotonics applications. In practice this inverse design problem can be difficult to solve…Andrew Lininger, Michael Hinczewski, Giuseppe Strangi·Oct 1, 2021SaveLearn