计算物理
Finite difference method was extended to unstructured meshes to solve Euler equations. The spatial discretization is made of two steps. First, numerical fluxes are computed at the middle point of each edge with high order accuracy. In this…
A geometric numerical method for simulating suspensions of spherical and non-spherical particles with Stokes drag is proposed. The method combines divergence-free matrix-valued radial basis function interpolation of the fluid velocity field…
We introduce DeepMoD, a Deep learning based Model Discovery algorithm. DeepMoD discovers the partial differential equation underlying a spatio-temporal data set using sparse regression on a library of possible functions and their…
The computation of flows with large density contrasts is notoriously difficult. To alleviate the difficulty we consider a discretization of the Navier-Stokes equation that advects mass and momentum in a consistent manner. Incompressible…
The auxiliary-field quantum Monte Carlo (AFQMC) method is a general numerical method for correlated many-electron systems, which is being increasingly applied in lattice models, atoms, molecules, and solids. Here we introduce the theory and…
This study introduces the concept of finite element network analysis (FENA) which is a physics-informed, machine-learning-based, computational framework for the simulation of complex physical systems. The framework leverages the extreme…
The Hartree-Fock problem provides the conceptual and mathematical underpinning of a large portion of quantum chemistry. As efforts in quantum technology aim to enhance computational chemistry algorithms, the fundamental Hartree-Fock problem…
To minimise systematic errors in Monte Carlo simulations of charged particles, long range electrostatic interactions have to be calculated accurately and efficiently. Standard approaches, such as Ewald summation or the naive application of…
Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…
In this work the Lippmann-Schwinger equation is used to model seismic waves in strongly scattering acoustic media. We consider the Helmholtz equation, which is the scalar wave equation in the frequency domain with constant density and…
The general synthetic iteration scheme (GSIS) is extended to find the steady-state solution of nonlinear gas kinetic equation, removing the long-standing problems of slow convergence and requirement of ultra-fine grids in near-continuum…
We develop a novel numerical scheme for the simulation of dissipative quantum dynamics following from two-body Lindblad master equations. All defining continuum properties of the Lindblad dynamics, hermiticity, positivity and in particular…
We 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 equations in which the eigenvalue…
Empirical potential structure refinement (EPSR) is a neutron scattering data analysis algorithm and a software package. It was developed by the British spallation neutron source (ISIS) Disordered Materials Group in 1980s, and aims to…
In this work we demonstrate the usage of the VegasFlow library on multidevice situations: multi-GPU in one single node and multi-node in a cluster. VegasFlow is a new software for fast evaluation of highly parallelizable integrals based on…
Parameterization of interatomic forcefields is a necessary first step in performing molecular dynamics simulations. This is a non-trivial global optimization problem involving quantification of multiple empirical variables against one or…
Inverse modeling for computing a high-dimensional spatially-varying property field from indirect sparse and noisy observations is a challenging problem. This is due to the complex physical system of interest often expressed in the form of…
Large-scale 3D martensitic microstructure evolution problems are studied using a finite-element discretization of a finite-strain phase-field model. The model admits an arbitrary crystallography of transformation and arbitrary elastic…
Glycans are one of the most widely investigated biomolecules, due to their roles in numerous vital biological processes. This involvement makes it critical to understand their structure-function relationships. Few system-independent,…
Previous proposals to permit non-exponential free-path statistics in radiative transfer have not included support for volume and boundary sources that are spatially uncorrelated from the scattering events in the medium. Birth-collision free…