Computational Physics
We argue that the Julia programming language is a compelling alternative to implementations in Python and C++ for common data analysis workflows in high energy physics. We compare the speed of implementations of different workflows in Julia…
In this paper we discuss epicycloid approximation of the trajectories of charged particles in axisymmetric magnetic fields. Epicycloid trajectories are natural in the Guiding Center approximation and we study in detail the errors arising in…
We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…
Tucker decomposition is proposed to reduce the memory requirement of the far-fields in the fast multipole method (FMM)-accelerated surface integral equation simulators. It is particularly used to compress the far-fields of FMM groups, which…
We discuss certain special cases of algebraic approximants that are given as zeroes of so-called "effective characteristic polynomials" and their generalization to a multiseries setting. These approximants are useful for the convergence…
The electronic structure in matter under extreme conditions is a challenging complex system prevalent in astrophysical objects and highly relevant for technological applications. We show how machine-learning surrogates in terms of neural…
In this work, a fully implicit numerical approach based on space-time finite element method is presented to solve the Dirac equation in 1 (space) + 1 (time), 2 + 1, and 3 + 1 dimensions. We utilize PETSc/Tao library to implement our linear…
Paper materials are natural composite materials and well-known to be hydrophilic unless chemical and mechanical processing treatments are undertaken. The relative humidity impacts the fiber elasticity, the fiber-fiber bonds and the failure…
In this paper, an energy-consistent finite difference scheme for the compressible hydrodynamic and magnetohydrodynamic (MHD) equations is introduced. For the compressible magnetohydrodynamics, an energy-consistent finite difference…
Gradients 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 atomistic Hamiltonians conduct sampling…
The forward problems of pattern formation have been greatly empowered by extensive theoretical studies and simulations, however, the inverse problem is less well understood. It remains unclear how accurately one can use images of pattern…
Electroconvection is a multiphysics problem involving coupling of the flow field with the electric field as well as the cation and anion concentration fields. For small Debye lengths, very steep boundary layers are developed, but standard…
A Kohn-Sham (KS) inversion determines a KS potential and orbitals corresponding to a given electron density, a procedure that has applications in developing and evaluating functionals used in density functional theory. Despite the utility…
Deformable fractured porous media appear in many geoscience applications. While the extended finite element (XFEM) has been successfully developed within the computational mechanics community for accurate modeling of the deformation, its…
We propose an unsupervised machine-learning checkpoint-restart (CR) algorithm for particle-in-cell (PIC) algorithms using Gaussian mixtures (GM). The algorithm features a particle compression stage and a particle reconstruction stage, where…
We discuss the development, analysis, implementation, and numerical assessment of a spectral method for the numerical simulation of the three-dimensional Vlasov-Maxwell equations. The method is based on a spectral expansion of the velocity…
The study of strongly out-of-equilibrium states and their time evolution towards thermalization is critical to the understanding of an ever widening range of physical processes. We present a numerical method that for the first time allows…
The transverse Rashba effect is proposed and investigated by the first-principle calculations based on density functional theory in a quasi-one-dimensional antiferromagnet with a strong perpendicular magnetocrystalline anisotropy, which is…
Seismic traveltime tomography using transmission data is widely used to image the Earth's interior from global to local scales. In seismic imaging, it is used to obtain velocity models for subsequent depth-migration or full-waveform…
This paper is a rebuttal to the claim found in the literature that the MUSCL scheme cannot be third-order accurate for nonlinear conservation laws. We provide a rigorous proof for third-order accuracy of the MUSCL scheme based on a careful…