Targeted free energy estimation via learned mappingsFree energy perturbation (FEP) was proposed by Zwanzig more than six decades ago as a method to estimate free energy differences, and has since inspired a huge body of related methods that use it as…Peter Wirnsberger, Andrew J. Ballard, George Papamakarios et al.·Feb 12, 2020SaveLearn
Cahn-Hilliard Navier-Stokes Simulations for Marine Free-Surface FlowsThe paper is devoted to the simulation of maritime two-phase flows of air and water. Emphasis is put on an extension of the classical Volume-of-Fluid (VoF) method by a diffusive contribution derived…Niklas Kühl, Michael Hinze, Thomas Rung·Feb 12, 2020SaveLearn
Connecting Dualities and Machine LearningDualities are widely used in quantum field theories and string theory to obtain correlation functions at high accuracy. Here we present examples where dual data representations are useful in…Philip Betzler, Sven Krippendorf·Feb 12, 2020SaveLearn
Performance analysis of Volna-OP2 -- massively parallel code for tsunami modellingThe software package Volna-OP2 is a robust and efficient code capable of simulating the complete life cycle of a tsunami whilst harnessing the latest High Performance Computing (HPC) architectures.…Daniel Giles, Eugene Kashdan, Dimitra M. Salmanidou et al.·Feb 12, 2020SaveLearn
Data Driven Finite Element Method: Theory and ApplicationsA data driven finite element method (DDFEM) that accounts for more than two material state variables has been presented in this work. DDFEM framework is motivated from (1,2) and can account for…M. Amir Siddiq·Feb 11, 2020SaveLearn
A numerical damped oscillator approach to constrained Schrödinger equationsThis article explains and illustrates the use of a set of coupled dynamical equations, second order in a fictitious time, which converges to solutions of stationary Schrödinger equations with…M. Ogren, M. Gulliksson·Feb 11, 2020SaveLearn
Boosting Monte Carlo simulations of spin glasses using autoregressive neural networksThe autoregressive neural networks are emerging as a powerful computational tool to solve relevant problems in classical and quantum mechanics. One of their appealing functionalities is that, after…B. McNaughton, M. V. Milošević, A. Perali et al.·Feb 11, 2020SaveLearn
Efficient Training of ANN Potentials by Including Atomic Forces via Taylor Expansion and Application to Water and a Transition-Metal OxideArtificial neural network (ANN) potentials enable the efficient large-scale atomistic modeling of complex materials with near first-principles accuracy. For molecular dynamics simulations, accurate…April M. Cooper, Johannes Kästner, Alexander Urban et al.·Feb 11, 2020SaveLearn
Arbitrary Lagrangian-Eulerian formulation of lattice Boltzmann model for compressible flows on unstructured moving meshesWe propose the application of the arbitrary Lagrangian-Eulerian (ALE) technique to a compressible lattice Boltzmann model for the simulation of moving boundary problems on unstructured meshes. To…Mohammad Hossein Saadat, Ilya V. Karlin·Feb 11, 2020SaveLearn
Moving and Reactive Boundary Conditions in Moving-Mesh HydrodynamicsWe outline the methodology of implementing moving boundary conditions into the moving-mesh code MANGA. The motion of our boundaries is reactive to hydrodynamic and gravitational forces. We discuss…Logan J. Prust·Feb 11, 2020SaveLearn
Magnetic Field Simulation with Data-Driven Material ModelingThis paper developes a data-driven magnetostatic finite-element (FE) solver which directly exploits measured material data instead of a material curve constructed from it. The distances between the…Herbert De Gersem, Armin Galetzka, Ion Gabriel Ion et al.·Feb 10, 2020SaveLearn
Neural network representability of fully ionized plasma fluid model closuresThe closure problem in fluid modeling is a well-known challenge to modelers aiming to accurately describe their system of interest. Over many years, analytic formulations in a wide range of regimes…Romit Maulik, Nathan A. Garland, Xian-Zhu Tang et al.·Feb 10, 2020SaveLearn
DEMocritus: an open source framework for simulating slurry flows using an SDPD-DEM coupled modelThis paper provides open-source code that works as a viscometer of particle-based simulations of three-dimensional fluid-particle interaction systems, targetting slurry or suspension flow in chemical…Satori Tsuzuki·Feb 8, 2020SaveLearn
Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis setsThe superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15,…Susi Lehtola, Lucas Visscher, Eberhard Engel·Feb 7, 2020SaveLearn
DFTpy: An efficient and object-oriented platform for orbital-free DFT simulationsIn silico materials design is hampered by the computational complexity of Kohn-Sham DFT, which scales cubically with the system size. Owing to the development of new-generation kinetic energy density…Xuecheng Shao, Kaili Jiang, Wenhui Mi et al.·Feb 7, 2020SaveLearn
Finding Quantum Critical Points with Neural-Network Quantum StatesFinding the precise location of quantum critical points is of particular importance to characterise quantum many-body systems at zero temperature. However, quantum many-body systems are notoriously…Remmy Zen, Long My, Ryan Tan et al.·Feb 7, 2020SaveLearn
Topological quantum phase transitions retrieved through unsupervised machine learningThe discovery of topological features of quantum states plays an important role in modern condensed matter physics and various artificial systems. Due to the absence of local order parameters, the…Yanming Che, Clemens Gneiting, Tao Liu et al.·Feb 6, 2020SaveLearn
Enhancement of shock-capturing methods via machine learningIn recent years, machine learning has been used to create data-driven solutions to problems for which an algorithmic solution is intractable, as well as fine-tuning existing algorithms. This research…Ben Stevens, Tim Colonius·Feb 6, 2020SaveLearn
Fast inference of Boosted Decision Trees in FPGAs for particle physicsWe describe the implementation of Boosted Decision Trees in the hls4ml library, which allows the translation of a trained model into FPGA firmware through an automated conversion process. Thanks to…Sioni Summers, Giuseppe Di Guglielmo, Javier Duarte et al.·Feb 5, 2020SaveLearn
Mutation++: MUlticomponent Thermodynamic And Transport properties for IONized gases in C++The Mutation++ library provides accurate and efficient computation of physicochemical properties associated with partially ionized gases in various degrees of thermal nonequilibrium. With v1.0.0,…James B. Scoggins, Vincent Leroy, Georgios Bellas-Chatzigeorgis et al.·Feb 5, 2020SaveLearn
A light weight regularization for wave function parameter gradients in quantum Monte CarloThe parameter derivative of the expectation value of the energy, ∂ E/∂ p, is a key ingredient in variational quantum Monte Carlo (VMC) wave function optimization methods. In some…Shivesh Pathak, Lucas K. Wagner·Feb 4, 2020SaveLearn
Fourier continuation method for incompressible fluids with boundariesWe present a Fourier Continuation-based parallel pseudospectral method for incompressible fluids in cuboid non-periodic domains. The method produces dispersionless and dissipationless derivatives…M. Fontana, Oscar P. Bruno, Pablo D. Mininni et al.·Feb 4, 2020SaveLearn
Fluid-structure interaction modeling of blood flow in the pulmonary arteries using the unified continuum and variational multiscale formulationIn this work, we present a computational fluid-structure interaction (FSI) study for a healthy patient-specific pulmonary arterial tree using the unified continuum and variational multiscale (VMS)…Ju Liu, Weiguang Yang, Ingrid S. Lan et al.·Feb 4, 2020SaveLearn
Mesoscopic modeling of heptane: A surface tension calculationAccurate and efficient flow models for hydrocarbons are important in the development of enhanced geotechnical engineering for energy source recovery and carbon capture & storage in low-porosity,…Qi Rao, Yidong Xia, Jiaoyan Li et al.·Feb 4, 2020SaveLearn
PDE-NetGen 1.0: from symbolic PDE representations of physical processes to trainable neural network representationsBridging physics and deep learning is a topical challenge. While deep learning frameworks open avenues in physical science, the design of physically-consistent deep neural network architectures is an…Olivier Pannekoucke, Ronan Fablet·Feb 3, 2020SaveLearn