计算物理
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…
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their…
Furthering our understanding of many of today's interesting problems in plasma physics---including plasma based acceleration and magnetic reconnection with pair production due to quantum electrodynamic effects---requires large-scale kinetic…
Here we present a new code for modelling electron kinetics in the tokamak Scrape-Off Layer (SOL). SOL-KiT (Scrape-Off Layer Kinetic Transport) is a fully implicit 1D code with kinetic (or fluid) electrons, fluid (or stationary) ions, and…
Free energy perturbation (FEP) was proposed by Zwanzig more than six decades ago as a method to estimate free energy differences, and has since inspired a huge body of related methods that use it as an integral building block. Being an…
The dynamics of membranes, shells and capsules in fluid flow has become an active research area in computational physics and computational biology. The small thickness of these elastic materials enables their efficient approximation as a…
With their constantly increasing peak performance and memory capacity, modern supercomputers offer new perspectives on numerical studies of open many-body quantum systems. These systems are often modeled by using Markovian quantum master…
We used a thermodynamic integration scheme, which is specifically designed for disordered systems, to compute the interfacial free energy of the solid-liquid interface in the hard-sphere model. We separated the bulk contribution to the…