Metadynamics of pathsWe present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. We show that the use of enhanced sampling techniques enables unconstrained exploration…Davide Mandelli, Barak Hirshberg, Michele Parrinello·Feb 21, 2020SaveLearn
TurboPy: A Lightweight Python Framework for Computational PhysicsComputational physics problems often have a common set of aspects to them that any particular numerical code will have to address. Because these aspects are common to many problems, having a…A. S. Richardson, D. F. Gordon, S. B. Swanekamp et al.·Feb 20, 2020SaveLearn
Efficient implementation of immersed boundary-lattice Boltzmann method for massive particle-laden flows Part I: Serial computingImmersed boundary-lattice Boltzmann method (IB-LBM) has been widely used for simulation of particle-laden flows recently. However, it was limited to small-scale simulations with no more than O(103)…Maoqiang Jiang, Jing Li, Zhaohui Liu·Feb 20, 2020SaveLearn
Split representation of adaptively compressed polarizability operatorThe polarizability operator plays a central role in density functional perturbation theory and other perturbative treatment of first principle electronic structure theories. The cost of computing the…Dong An, Lin Lin, Ze Xu·Feb 19, 2020SaveLearn
A quasi-static particle-in-cell algorithm based on an azimuthal Fourier decomposition for highly efficient simulations of plasma-based acceleration: QPADThe 3D quasi-static particle-in-cell (PIC) algorithm is a very efficient method for modeling short-pulse laser or relativistic charged particle beam-plasma interactions. In this algorithm, the plasma…Fei Li, Weiming An, Viktor K. Decyk et al.·Feb 19, 2020SaveLearn
Bayesian inference in band excitation Scanning Probe Microscopy for optimal dynamic model selection in imagingThe universal tendency in scanning probe microscopy (SPM) over the last two decades is to transition from simple 2D imaging to complex detection and spectroscopic imaging modes. The emergence of…Rama K. Vasudevan, Kyle P. Kelley, Eugene Eliseev et al.·Feb 19, 2020SaveLearn
Large scale and linear scaling DFT with the CONQUEST codeWe survey the underlying theory behind the large-scale and linear scaling DFT code, Conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with exact solutions, and…Ayako Nakata, Jack Baker, Shereif Mujahed et al.·Feb 18, 2020SaveLearn
Proton Transport Entropy Increase In Amorphous SiO2This paper presents a classical thermodynamic calculation of a Greens function that describes the declining rate of entropy growth as protons move under an applied electric field, through an…Randall T. Swimm·Feb 18, 2020SaveLearn
Modified Poisson-Nernst-Planck model with Coulomb and hard-sphere correlationsWe develop a modified Poisson-Nernst-Planck model which includes both the long-range Coulomb and short-range hard-sphere correlations in its free energy functional such that the model can accurately…Manman Ma, Zhenli Xu, Liwei Zhang·Feb 18, 2020SaveLearn
TurboRVB: a many-body toolkit for ab initio electronic simulations by quantum Monte CarloTurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well established QMC…Kousuke Nakano, Claudio Attaccalite, Matteo Barborini et al.·Feb 18, 2020SaveLearn
Convective Viscous Cahn-Hilliard/Allen-Cahn Equation: Exact SolutionsRecently the combination of the well-known Cahn-Hilliard and Allen-Cahn equations was used to describe surface processes, such as simultaneous adsorption/desorption and surface diffusion. In the…P. O. Mchedlov-Petrosyan, L. N. Davydov·Feb 18, 2020SaveLearn
Surface Susceptibility Synthesis of Metasurface Holograms for creating Electromagnetic IllusionsA systematic approach is presented to exploit the rich field transformation capabilities of Electromagnetic (EM) metasurfaces for creating a variety of illusions using the concept of metasurface…Tom. J. Smy, Scott A. Stewart, Shulabh Gupta·Feb 18, 2020SaveLearn
An Entropy-Maximization Approach to Automated Training Set Generation for Interatomic PotentialsMachine learning (ML)-based interatomic potentials are currently garnering a lot of attention as they strive to achieve the accuracy of electronic structure methods at the computational cost of…Mariia Karabin, Danny Perez·Feb 18, 2020SaveLearn
Grid-based minimization at scale: Feldman-Cousins corrections for SBNWe present a computational model for the construction of Feldman-Cousins (FC) corrections frequently used in High Energy Physics (HEP) analysis. The program contains a grid-based minimization and is…Holger Schulz, Marianette Wospakrik, Mark Ross-Lonergan et al.·Feb 18, 2020SaveLearn
Optical lattice experiments at unobserved conditions and scales through generative adversarial deep learningMachine learning provides a novel avenue for the study of experimental realizations of many-body systems, and has recently been proven successful in analyzing properties of experimental data of…Corneel Casert, Kyle Mills, Tom Vieijra et al.·Feb 17, 2020SaveLearn
Topology optimization of surface flowsThis paper presents a topology optimization approach for surface flows, which can represent the viscous and incompressible fluidic motions at the solid/liquid and liquid/vapor interfaces. The fluidic…Yongbo Deng, Weihong Zhang, Jihong Zhu et al.·Feb 17, 2020SaveLearn
Studying the parton content of the proton with deep learning modelsParton Distribution Functions (PDFs) model the parton content of the proton. Among the many collaborations which focus on PDF determination, NNPDF pioneered the use of Neural Networks to model the…Juan M Cruz-Martinez, Stefano Carrazza, Roy Stegeman·Feb 16, 2020SaveLearn
Wave scattering in frequency domainThis report shows formulation of wave scattering in frequency domain. The formulation provides an understanding of S-matrix solver which is named as Scattering Matrix Analyzer (SMatrAn). The S-matrix…Tatsuya Usuki·Feb 16, 2020SaveLearn
Machine Learning Exchange-Correlation Potential in Time Dependent Density Functional TheoryWe propose a machine learning based approach to develop the exchange-correlation potential of time dependent density functional theory (TDDFT). The neural network projection from the time-varying…Yasumitsu Suzuki, Ryo Nagai, Jun Haruyama·Feb 16, 2020SaveLearn
Combining high-performance hardware, cloud computing, and deep learning frameworks to accelerate physical simulations: probing the Hopfield networkThe synthesis of high-performance computing (particularly graphics processing units), cloud computing services (like Google Colab), and high-level deep learning frameworks (such as PyTorch) has…Vaibhav Vavilala·Feb 16, 2020SaveLearn
ElasTool: An automated toolkit for elastic constants calculationWe here present, the ElasTool package, an automated toolkit for calculating the second-order elastic constants (SOECs) of any two- (2D) and three-dimensional (3D) crystal systems. It can utilize…Zhong-Li Liu·Feb 16, 2020SaveLearn
Optimization of Software on High Performance Computing Platforms for the LUX-ZEPLIN Dark Matter ExperimentHigh Energy Physics experiments like the LUX-ZEPLIN dark matter experiment face unique challenges when running their computation on High Performance Computing resources. In this paper, we describe…Venkitesh Ayyar, Wahid Bhimji, Maria Elena Monzani et al.·Feb 15, 2020SaveLearn
Space-Time Collocation Method: Loop Quantum Hamiltonian ConstraintsA space-time collocation method (STCM) using asymptotically-constant basis functions is proposed and applied to the quantum Hamiltonian constraint for a loop-quantized treatment of the Schwarzschild…Alec Yonika, Alfa Heryudono, Gaurav Khanna·Feb 14, 2020SaveLearn
Evolutions in photoelectric cross section calculations and their validationThis paper updates and complements a previously published evaluation of computational methods for total and partial cross sections, relevant to modeling the photoelectric effect in Monte Carlo…Tullio Basaglia, Maria Grazia Pia, Paolo Saracco·Feb 13, 2020SaveLearn
Impact of collision models on the physical properties and the stability of lattice Boltzmann methodsThe lattice Boltzmann method (LBM) is known to suffer from stability issues when the collision model relies on the BGK approximation, especially in the zero viscosity limit and for non-vanishing Mach…C. Coreixas, G. Wissocq, B. Chopard et al.·Feb 12, 2020SaveLearn