计算物理
The self-adjoint angular flux and streamline-upwind Petrov-Galerkin transport equations are discretized using reproducing kernels with the collocation method to produce a discretization that is compatible with conservative reproducing…
We present a new approach for solving high-order thermal radiative transfer (TRT) using the Variable Eddington Factor (VEF) method (also known as quasidiffusion). Our approach leverages the VEF equations, which consist of the first and…
The Particle-Particle-Particle-Mesh algorithm elegantly extends the standard Particle-In-Cell scheme by direct summation of interaction that happens over distances below or around mesh size. Generally, this allows for a more accurate…
Programming for a diverse set of compute accelerators in addition to the CPU is a challenge. Maintaining separate source code for each architecture would require lots of effort, and development of new algorithms would be daunting if it had…
We 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 using polarizable many-body force fields.…
This 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 has the whole of amplitude and phase…
We consider the problem of parameterizing Newman-type models of Li-ion batteries focusing on quantifying the inherent uncertainty of this process and its dependence on the discharge rate. In order to rule out genuine experimental error and…
First-principles calculations are performed to study the electronic structures and topological phases of magnetic layered materials MnBi2Te4, MnBi2Se4 and MnSb2Te4 under different film thicknesses, strains and spin-orbit coupling (SOC)…
Ultrafast optical techniques allow to study ultrafast molecular dynamics involving both nuclear and electronic motion.To support interpretation, theoretical approaches are needed that can describe both the nuclear and electron…
In 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 information from freely movable Lagrangian…
We develop a combined machine learning (ML) and quantum mechanics approach that enables data-efficient reconstruction of flexible molecular force fields from high-level ab initio calculations, through the consideration of fundamental…
The study of wave packet is of great significance in quantum mechanics, optics and fluid mechanics. However, in order to solve the strict evolution behavior of wave packet, it is necessary not only to determine the parameters of various…
We present a mechanism to explicitly couple the finite-difference discretizations of 2D acoustic and isotropic elastic wave systems that are separated by straight interfaces. Such coupled simulations allow the application of the elastic…
In the past couple of years, there is a proliferation in the use of machine learning approaches to represent subgrid scale processes in geophysical flows with an aim to improve the forecasting capability and to accelerate numerical…
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…