Iterative Retraining of Quantum Spin Models Using Recurrent Neural NetworksModeling quantum many-body systems is enormously challenging due to the exponential scaling of Hilbert dimension with system size. Finding efficient compressions of the wavefunction is key to…Christopher Roth·Mar 9, 2020SaveLearn
CUBE -- Towards an Optimal Scaling of Cosmological N-body SimulationsN-body simulations are essential tools in physical cosmology to understand the large-scale structure (LSS) formation of the Universe. Large-scale simulations with high resolution are important for…Shenggan Cheng, Hao-Ran Yu, Derek Inman et al.·Mar 9, 2020SaveLearn
Solution to the modified Helmholtz equation for arbitrary periodic charge densitiesWe present a general method for solving the modified Helmholtz equation without shape approximation for an arbitrary periodic charge distribution, whose solution is known as the Yukawa potential or…Miriam Hinzen, Edoardo Di Napoli, Daniel Wortmann et al.·Mar 9, 2020SaveLearn
Implicit and Coupled Multi-Fluid Solver for Collisional Low-Temperature PlasmaWe present a new multi-fluid, multi-temperature plasma solver with adaptive Cartesian mesh (ACM) based on a full-Newton (non-linear, implicit) scheme for collisional low-temperature plasma. The…Robert Arslanbekov, Vladimir Kolobov·Mar 8, 2020SaveLearn
Machine learning based non-Newtonian fluid model with molecular fidelityWe introduce a machine-learning-based framework for constructing continuum non-Newtonian fluid dynamics model directly from a micro-scale description. Dumbbell polymer solutions are used as examples…Huan Lei, Lei Wu, Weinan E·Mar 7, 2020SaveLearn
A symplectic integrator for molecular dynamics on a hypersphereWe present a reversible and symplectic algorithm called ROLL, for integrating the equations of motion in molecular dynamics simulations of simple fluids on a hypersphere Sd of arbitrary…J. -M. Caillol·Mar 5, 2020SaveLearn
Forecasting Sequential Data using Consistent Koopman AutoencodersRecurrent neural networks are widely used on time series data, yet such models often ignore the underlying physical structures in such sequences. A new class of physics-based methods related to…Omri Azencot, N. Benjamin Erichson, Vanessa Lin et al.·Mar 4, 2020SaveLearn
Towards Molecular Simulations that are Transparent, Reproducible, Usable By Others, and Extensible (TRUE)Systems composed of soft matter (e.g., liquids, polymers, foams, gels, colloids, and most biological materials) are ubiquitous in science and engineering, but molecular simulations of such systems…Matthew W. Thompson, Justin B. Gilmer, Ray A. Matsumoto et al.·Mar 4, 2020SaveLearn
Turbulence Enrichment using Physics-informed Generative Adversarial NetworksGenerative Adversarial Networks (GANs) have been widely used for generating photo-realistic images. A variant of GANs called super-resolution GAN (SRGAN) has already been used successfully for image…Akshay Subramaniam, Man Long Wong, Raunak D Borker et al.·Mar 4, 2020SaveLearn
Optimal Control of Spins by Analytical Lie Algebraic DerivativesComputation of derivatives (gradient and Hessian) of a fidelity function is one of the most crucial steps in many optimization algorithms. Having access to accurate methods to calculate these…Mohammadali Foroozandeh, Pranav Singh·Mar 4, 2020SaveLearn
Numerical simulation of knotted solutions for Maxwell equationsIn this work, we use the finite differences in time domain (FDTD) numerical method to compute and assess the validity of Hopf solutions, or hopfions, for the electromagnetic field equations. In these…Antonio M. Valverde, Luis D. Angulo, Miguel R. Cabello et al.·Mar 4, 2020SaveLearn
Treecode-accelerated Green Iteration for Kohn-Sham Density Functional TheoryWe present a real-space computational method called treecode-accelerated Green Iteration (TAGI) for all-electron Kohn-Sham Density Functional Theory. TAGI is based on a reformulation of the Kohn-Sham…Nathan Vaughn, Vikram Gavini, Robert Krasny·Mar 3, 2020SaveLearn
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte CarloWe review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The…P. R. C. Kent, Abdulgani Annaberdiyev, Anouar Benali et al.·Mar 3, 2020SaveLearn
Interpolative separable density fitting decomposition for accelerating Hartree-Fock exchange calculations within numerical atomic orbitalsThe high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an efficient way to…Xinming Qin, Jie Liu, Wei Hu et al.·Mar 3, 2020SaveLearn
Accuracy of Difference Schemes in Electromagnetic Applications: a Trefftz AnalysisThe paper examines local approximation errors of finite difference schemes in electromagnetic analysis. Despite a long history of the subject, several accuracy-related issues have been overlooked…Igor Tsukerman·Mar 3, 2020SaveLearn
An efficient four-way coupled lattice Boltzmann - discrete element method for fully resolved simulations of particle-laden flowsA four-way coupling scheme for the direct numerical simulation of particle-laden flows is developed and analyzed. It employs a novel adaptive multi-relaxation time lattice Boltzmann method to…Christoph Rettinger, Ulrich Rüde·Mar 3, 2020SaveLearn
Electrical Double Layer Capacitance of Curved Graphite ElectrodesTo improve the understanding of the relation between electrode curvature and energy storage mechanisms, a systematic investigation of the correlation between convex and concave electrode surfaces and…Jannes Seebeck, Peter Schiffels, Sabine Schweizer et al.·Mar 3, 2020SaveLearn
3-Dimensional Lagrange Code for Metal (Gold) Cone PlasmaThe document describes a numerical algorithm for plasms and fluids by the Lagrange method, in which the spatial meshes follow the plasma and fluid behavior. Through the mesh wall the plasma and the…Shigeo Kawata·Mar 3, 2020SaveLearn
Robust numerical computation of the 3D scalar potential field of the cubic Galileon gravity model at solar system scalesDirect detection of dark energy or modified gravity may finally be within reach due to ultrasensitive instrumentation such as atom interferometry capable of detecting incredibly small scale…Nicholas C. White, Sandra M. Troian, Jeffrey B. Jewell et al.·Mar 2, 2020SaveLearn
Lagrangian-Eulerian Multi-Density Topology Optimization with the Material Point MethodIn this paper, a hybrid Lagrangian-Eulerian topology optimization (LETO) method is proposed to solve the elastic force equilibrium with the Material Point Method (MPM). LETO transfers density…Yue Li, Xuan Li, Minchen Li et al.·Mar 2, 2020SaveLearn
PenRed: An extensible and parallel Monte-Carlo framework for radiation transport based on PENELOPEMonte Carlo methods provide detailed and accurate results for radiation transport simulations. Unfortunately, the high computational cost of these methods limits its usage in real-time applications.…V. Giménez-Alventosa, V. Giménez Gómez, S. Oliver Gil·Mar 2, 2020SaveLearn
Computational Modeling of Cardiac Growth and Remodeling in Pressure Overloaded Hearts -- Linking Microstructure to Organ PhenotypeCardiac growth and remodeling (G&R) refers to structural changes in myocardial tissue in response to chronic alterations in loading conditions. One such condition is pressure overload where elevated…Justyna A. Niestrawska, Christoph M. Augustin, Gernot Plank·Mar 2, 2020SaveLearn
SOL-KiT -- fully implicit code for kinetic simulation of parallel electron transport in the tokamak Scrape-Off LayerHere we present a new code for modelling electron kinetics in the tokamak Scrape-Off Layer (SOL). SOL-KiT (Scrape-Off Layer Kinetic Transport) is a fully implicit 1D code with kinetic (or fluid)…Stefan Mijin, Abetharan Antony, Fulvio Militello et al.·Mar 2, 2020SaveLearn
Numerical Discretization of Variational Phase Field Model for Phase Transitions in Ferroelectric Thin FilmsPhase field methods have been widely used to study phase transitions and polarization switching in ferroelectric thin films. In this paper, we develop an efficient numerical scheme for the…Ruotai Li, Qiang Du, Lei Zhang·Mar 1, 2020SaveLearn
Extreme-Scale Density Functional Theory High Performance Computing of DGDFT for Tens of Thousands of Atoms using Millions of Cores on Sunway TaihuLightHigh performance computing (HPC) is a powerful tool to accelerate the Kohn-Sham density functional theory (KS-DFT) calculations on modern heterogeneous supercomputers. Here, we describe a massively…Wei Hu, Xinming Qin, Caiqing Jiang et al.·Mar 1, 2020SaveLearn