计算物理
The discretized equilibrium distributions of the lattice Boltzmann method are presented by using the coefficients of the Lagrange interpolating polynomials that pass through the points related to discrete velocities and using moments of the…
We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated. The model is…
The main result in this paper is a provably entropy stable shock capturing approach for the high order entropy stable DGSEM based on a hybrid blending with a subcell low order variant. Since it is possible to rewrite a high order SBP…
The study of hypersonic flows and their underlying aerothermochemical reactions is particularly important in the design and analysis of vehicles exiting and reentering Earth's atmosphere. Computational physics codes can be employed to…
Many numerical methods, such as tensor network approaches including density matrix renormalization group calculations, have been developed to calculate the extreme/ground states of quantum many-body systems. However, little attention has…
In a recent work [A. De Rosis, R. Huang, and C. Coreixas, "Universal formulation of central-moments-based lattice Boltzmann method with external forcing for the simulation of multiphysics phenomena", Phys. Fluids 31, 117102 (2019)], a…
Adaptive lattice Boltzmann methods (LBMs) are based on velocity discretizations that self-adjust to local macroscopic conditions such as velocity and temperature. While this feature improves the accuracy and the stability of LBMs for large…
The discovery of topological features of quantum states plays an important role in modern condensed matter physics and various artificial systems. Due to the absence of local order parameters, the detection of topological quantum phase…
Modern material science has been revolutionized by the discovery of novel topological states of quantum matter, which sheds new lights on solving long-standing scientific challenges. However, the exotic quantum phenomena are typically…
Molecular orbitals based on the linear combination of Gaussian type orbitals are arguably the most employed discretization in quantum chemistry simulations, both on quantum and classical devices. To circumvent a potentially dense two-body…
Molecular dynamics simulations frequently employ periodic boundary conditions where the positions of the periodic images are manipulated in order to apply deformation to the material sample. For example, Lees-Edwards conditions use moving…
Hypo-elastoplasticity is a flexible framework for modeling the mechanics of many hard materials under small elastic deformation and large plastic deformation. Under typical loading rates, most laboratory tests of these materials happen in…
We study the time correlation functions of coupled linear Langevin dynamics without and with inertia effects, both analytically and numerically. The model equation represents the physical behavior of a harmonic oscillator in two or three…
Computational modeling and accurate simulations of localized surface plasmon resonance (LSPR) absorption properties are reported for gold nanobipyramids (GNBs), a class of metal nanoparticle that features highly tunable, geometrydependent…
Solution of the discretized Lippmann-Schwinger equation in the spatial frequency domain involves the inversion of a linear operator specified by the scattering potential. To regularize this inevitably ill-conditioned problem, we propose a…
Even though the computation of local properties, such as densities or radial distribution functions, remains one of the most standard goals of molecular simulation, it still largely relies on straighforward histogram-based strategies. Here…
The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented…
Dense plasmas occur in stars, giant planets and in inertial fusion experiments. Accurate modeling of the electronic structure of these plasmas allows for prediction of material properties that can in turn be used to simulate these…
Detailed derivation of the analytical, reciprocal-space approach of Hessian calculation within the self-consistent-charge density functional based tight-binding framework (SCC-DFTB) is presented. This approach provides an accurate and…
Many complex multiphysics systems in fluid dynamics involve using solvers with varied levels of approximations in different regions of the computational domain to resolve multiple spatiotemporal scales present in the flow. The accuracy of…