计算物理
The treatment of complex geometries in Computational Fluid Dynamics applications is a challenging endeavor, which immersed boundary and cut-cell techniques can significantly simplify by alleviating the meshing process required by…
In this work, a steady discrete unified gas kinetic scheme (SDUGKS) is proposed to solve the steady radiative transfer equation (RTE), which is an improvement of the original SDUGKS [X. F. Zhou et al., J. Comput. Phys. 423, 109767 (2020)].…
In this study, we present the original method for reconstructing the potential of interparticle interaction from statistically averaged structural data, namely, the radial distribution function of particles in many-particle system. This…
In many fields of science, comprehensive and realistic computational models are available nowadays. Often, the respective numerical calculations call for the use of powerful supercomputers, and therefore only a limited number of cases can…
We present an efficient and accurate energy-conserving implicit particle-in-cell~(PIC) algorithm for the electrostatic Vlasov system, with particular emphasis on its high robustness for simulating complex plasma systems with multiple…
We present a data-enabled physics-informed neural network (DEPINN) with comprehensive numerical study for solving industrial scale neutron diffusion eigenvalue problems (NDEPs). In order to achieve an engineering acceptable accuracy for…
A $p$-adaptive discontinuous Galerkin time-domain method is developed to obtain high-order solutions to electromagnetic scattering problems. A novel feature of the proposed method is the use of divergence error to drive the $p$-adaptive…
The calculation of a three-dimensional underwater acoustic field has always been a key problem in computational ocean acoustics. Traditionally, this solution is usually obtained by directly solving the acoustic Helmholtz equation using a…
A main task in cryo-electron microscopy single particle reconstruction is to find a three-dimensional model of a molecule given a set of its randomly oriented and positioned noisy projection-images. In this work, we propose an algorithm for…
For the numerical simulation of earth system models, Arakawa grids are largely employed. A quadrilateral mesh is assumed for their classical definition, and different types of grids are identified depending on the location of the…
Data-driven interatomic potentials have emerged as a powerful class of surrogate models for {\it ab initio} potential energy surfaces that are able to reliably predict macroscopic properties with experimental accuracy. In generating…
Sun et al. [J. Chem. Phys. 144, 191101 (2016)] suggested that common density functional approximations (DFAs) should exhibit large energy errors for excited states as a necessary consequence of orbital nodality. Motivated by…
Weakly ionised plasmas, formed in high enthalpy hypersonic flows, can be actively manipulated via imposed magnetic fields - a concept termed magnetohydrodynamic (MHD) flow control. Imposed MHD effects, within flows which exhibit multiple…
Most computational studies in chemistry and materials science are based on the use of density functional theory. Although the exact density functional is unknown, several density functional approximations (DFAs) offer a good balance of…
We investigate how neural networks (NNs) understand physics using 1D quantum mechanics. After training an NN to accurately predict energy eigenvalues from potentials, we used it to confirm the NN's understanding of physics from four…
In this paper, we proposed a new Monte Carlo radiative transport (MCRT) scheme, which is based completely on the Neumann series solution of Fredholm integral equation. This scheme indicates that the essence of MCRT is the calculation of…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…
An algorithm for the minimization of the energy of magnetic systems is presented and applied to the analysis of thermal configurations of a ferromagnet to identify inherent structures, i.e. the nearest local energy minima, as a function of…
Inverse Compton Scattering (ICS) has gained much attention recently because of its promise for the development of table-top-size X-ray light sources. Precise and fast simulation is an indispensable tool for predicting the radiation property…