Jas4pp -- a Data-Analysis Framework for Physics and Detector StudiesThis paper describes the Jas4pp framework for exploring physics cases and for detector-performance studies of future particle collision experiments. Jas4pp is a multi-platform Java program for…S. V. Chekanov, G. Gavalian, N. A. Graf·Nov 10, 2020SaveLearn
A Flux-enriched Godunov Method for Multi-material Problems with Interface Slide and Void OpeningThis work outlines a new three-dimensional diffuse interface finite volume method for the simulation of multiple solid and fluid components featuring large deformations, sliding and void opening.…Tim Wallis, Philip T. Barton, Nikolaos Nikiforakis·Nov 9, 2020SaveLearn
Diffusive solver: a diffusion-equations solver based on FEniCSMany steady-state transport problems in condensed matter physics can be reduced to a set of coupled diffusion equations. This is true in particular when relaxation processes are sufficiently fast…Iacopo Torre·Nov 9, 2020SaveLearn
Palabos-npFEM: Software for the Simulation of Cellular Blood Flow (Digital Blood)Palabos-npFEM is a computational framework for the simulation of blood flow with fully resolved constituents. The software resolves the trajectories and deformed state of blood cells, such as red…Christos Kotsalos, Jonas Latt, Bastien Chopard·Nov 9, 2020SaveLearn
A Method to Apply Piola-Kirchhoff Stress in Molecular Statics SimulationA force-based optimization method is proposed to apply the first and second kind of Piola-Kirchhoff stresses in molecular statics simulation. This method is important for finite deformation problems…Arman Ghasemi, Wei Gao·Nov 7, 2020SaveLearn
DeepDFT: Neural Message Passing Network for Accurate Charge Density PredictionWe introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state…Peter Bjørn Jørgensen, Arghya Bhowmik·Nov 4, 2020SaveLearn
Dual application of Chebyshev polynomial for efficiently computing thousands of central eigenvalues in many-spin systemsIt is known that the statistical properties of the spectrum provide an essential characterization of quantum chaos. The computation of a large group of interior eigenvalues at the middle spectrum is…Haoyu Guan, Wenxian Zhang·Nov 4, 2020SaveLearn
Model Reduction for Multi-Scale Transport Problems using Model-form Preserving Least-Squares Projections with Variable TransformationA projection-based formulation is presented for non-linear model reduction of problems with extreme scale disparity. The approach allows for the selection of an arbitrary, but complete, set of…Cheng Huang, Christopher R. Wentland, Karthik Duraisamy et al.·Nov 4, 2020SaveLearn
Asymptotic PN Approximation in Radiative Transfer ProblemsWe study the validity of the time-dependent asymptotic PN approximation in radiative transfer of photons. The time-dependent asymptotic PN is an approximation which uses the standard PN…Re'em Harel, Stanislav Burov, Shay I. Heizler·Nov 3, 2020SaveLearn
Delta-Davidson method for interior eigenproblem in many-spin systemsMany numerical methods, such as tensor network approaches including density matrix renormalization group calculations, have been developed to calculate the extreme/ground states of quantum many-body…Haoyu Guan, Wenxian Zhang·Nov 3, 2020SaveLearn
Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systemsWe present the extension of the Tinker-HP package (Lagard\`ere et al., Chem. Sci., 2018,9, 956-972) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamics simulations…Olivier Adjoua, Louis Lagardère, Luc-Henri Jolly et al.·Nov 2, 2020SaveLearn
DeepM&Mnet for hypersonics: Predicting the coupled flow and finite-rate chemistry behind a normal shock using neural-network approximation of operatorsIn high-speed flow past a normal shock, the fluid temperature rises rapidly triggering downstream chemical dissociation reactions. The chemical changes lead to appreciable changes in fluid…Zhiping Mao, Lu Lu, Olaf Marxen et al.·Nov 1, 2020SaveLearn
Transients in lossy transmission linesNumerical inverse Laplace transforms are used to analyze the transient response of non-ideal transmission lines to a voltage step. We find that the detailed shape of the transient response is…J. S. Bobowski·Nov 1, 2020SaveLearn
First-principles discovery of novel quantum physics and materials: From theory to experimentModern material science has been revolutionized by the discovery of novel topological states of quantum matter, which sheds new lights on solving long-standing scientific challenges. However, the…Yang Li, Yong Xu·Nov 1, 2020SaveLearn
Discontinuous Galerkin method with Voronoi partitioning for Quantum Simulation of ChemistryMolecular orbitals based on the linear combination of Gaussian type orbitals are arguably the most employed discretization in quantum chemistry simulations, both on quantum and classical devices. To…Fabian M. Faulstich, Xiaojie Wu, Lin Lin·Oct 31, 2020SaveLearn
A Helmholtz equation solver using unsupervised learning: Application to transcranial ultrasoundTranscranial ultrasound therapy is increasingly used for the non-invasive treatment of brain disorders. However, conventional numerical wave solvers are currently too computationally expensive to be…Antonio Stanziola, Simon R. Arridge, Ben T. Cox et al.·Oct 29, 2020SaveLearn
A globally convergent modified Newton method for the direct minimization of the Ohta-Kawasaki energy with application to the directed self-assembly of diblock copolymersWe propose a fast and robust scheme for the direct minimization of the Ohta-Kawasaki energy that characterizes the microphase separation of diblock copolymer melts. The scheme employs a globally…Lianghao Cao, Omar Ghattas, J. Tinsley Oden·Oct 28, 2020SaveLearn
Self-assembling kinetics: Accessing a new design space via differentiable statistical-physics modelsThe inverse problem of designing component interactions to target emergent structure is fundamental to numerous applications in biotechnology, materials science, and statistical physics. Equally…Carl P. Goodrich, Ella M. King, Samuel S. Schoenholz et al.·Oct 28, 2020SaveLearn
Diagnostic data integration using deep neural networks for real-time plasma analysisRecent advances in acquisition equipment is providing experiments with growing amounts of precise yet affordable sensors. At the same time an improved computational power, coming from new hardware…A. Rigoni Garola, R. Cavazzana, M. Gobbin et al.·Oct 28, 2020SaveLearn
Machine Learning Regularized Solution of the Lippmann-Schwinger EquationSolution of the discretized Lippmann-Schwinger equation in the spatial frequency domain involves the inversion of a linear operator specified by the scattering potential. To regularize this…Subeen Pang, George Barbastathis·Oct 28, 2020SaveLearn
Parameterized Neural Ordinary Differential Equations: Applications to Computational Physics ProblemsThis work proposes an extension of neural ordinary differential equations (NODEs) by introducing an additional set of ODE input parameters to NODEs. This extension allows NODEs to learn multiple…Kookjin Lee, Eric J. Parish·Oct 28, 2020SaveLearn
Multi-GPU implementation of a time-explicit finite volume solver for the Shallow-Water Equations using CUDA and a CUDA-Aware version of OpenMPIThis paper shows the development of a multi-GPU version of a time-explicit finite volume solver for the Shallow-Water Equations (SWE) on a multi-GPU architecture. MPI is combined with CUDA-Fortran in…Vincent Delmas, Azzedine Soulaïmani·Oct 27, 2020SaveLearn
GROMACS Implementation of Free Energy Calculations with Non-Pairwise Variationally Derived IntermediatesGradients in free energies are the driving forces of physical and biochemical systems. To predict free energy differences with high accuracy, Molecular Dynamics (MD) and other methods based on…Martin Reinhardt, Helmut Grubmüller·Oct 27, 2020SaveLearn
Simulating Plasmon Resonances of Gold Nanoparticles with Bipyramidal Shapes by Boundary Element MethodsComputational modeling and accurate simulations of localized surface plasmon resonance (LSPR) absorption properties are reported for gold nanobipyramids (GNBs), a class of metal nanoparticle that…Jacopo Marcheselli, Denis Chateau, Frederic Lerouge et al.·Oct 26, 2020SaveLearn
Using neural networks to accelerate the solution of the Boltzmann equationOne of the biggest challenges for simulating the Boltzmann equation is the evaluation of fivefold collision integral. Given the recent successes of deep learning and the availability of efficient…Tianbai Xiao, Martin Frank·Oct 26, 2020SaveLearn