Computational Physics
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…
We present Coupled Electron-Ion Monte Carlo results for the principal Hugoniot of deuterium together with an accurate study of the initial reference state of shock wave experiments. We discuss the influence of nuclear quantum effects,…
In this paper, the unified gas-kinetic wave-particle (UGKWP) method has been constructed on three-dimensional unstructured mesh with parallel computing for multiscale flow simulation. Following the direct modeling methodology of the unified…
Quantum Monte Carlo belongs to the most accurate simulation techniques for quantum many-particle systems. However, for fermions, these simulations are hampered by the sign problem that prohibits simulations in the regime of strong…
Understanding what happens inside the rippling and dancing surface of a liquid remains one of the great challenges of fluid dynamics. Using molecular dynamics (MD) we can pick apart the interface structure and understand surface tension. In…
Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applications, there have been growing demands on developing…
We present two new developments for computing excited state energies within the $GW$ approximation. First, calculations of the Green's function and the screened Coulomb interaction are decomposed into two parts: one is deterministic while…
The introduction of accelerator devices such as graphics processing units (GPUs) has had profound impact on molecular dynamics simulations and has enabled order-of-magnitude performance advances using commodity hardware. To fully reap these…
Generating irreducible site-occupancy configurations by taking advantage of crystal symmetry is a ubiquitous method for accelerating of disordered structure prediction, which plays an important role in condensed matter physics and material…
We present a detailed description and verification of a discontinuous Galerkin finite element method (DG) for the multi-component chemically reacting compressible Navier-Stokes equations that retains the desirable properties of DG, namely…
In previous papers we have proposed a method for the ab initio calculation of fully differential cross-sections for electron scattering in liquids and applied it to liquid argon, xenon and krypton. In this paper, we extend the procedure to…
We present the GPU version of DeePMD-kit, which, upon training a deep neural network model using ab initio data, can drive extremely large-scale molecular dynamics (MD) simulation with ab initio accuracy. Our tests show that the GPU version…
We present a Monte Carlo collisional scheme that models single Compton scattering between leptons and photons in particle-in-cell codes. The numerical implementation of Compton scattering can deal with macro-particles of different weights…
We introduce a fast Fourier spectral method for the spatially homogeneous Boltzmann equation with non-cutoff collision kernels. Such kernels contain non-integrable singularity in the deviation angle which arise in a wide range of…