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19962026
most citedWannierTools: An open-source software package for novel topological materials

2.7k citations

Showing 2020 · physics.comp-phShow all

8 papers · 2 filters

physics.comp-ph2020★ 5 cited

Parallel finite volume simulation of the spherical shell dynamo with pseudo-vacuum magnetic boundary conditions

Liang Yin, Chao Yang, Shi-Zhuang Ma +2

In this paper, we study the parallel simulation of the magnetohydrodynamic (MHD) dynamo in a rapidly rotating spherical shell with pseudo-vacuum magnetic boundary conditions. A sec…

physics.comp-ph2020★ 91 cited

DeePKS: a comprehensive data-driven approach towards chemically accurate density functional theory

Yixiao Chen, Linfeng Zhang, Han Wang +1

We propose a general machine learning-based framework for building an accurate and widely-applicable energy functional within the framework of generalized Kohn-Sham density functio…

physics.comp-ph2020★ 11 cited

A staggered-projection Godunov-type method for the Baer-Nunziato two-phase model

Xin Lei, Jiequan Li

When describing the deflagration-to-detonation transition in solid granular explosives mixed with gaseous products of combustion, a well-developed two-phase mixture model is the co…

physics.comp-ph2020★ 22 cited

A quasi-conservative discontinuous Galerkin method for multi-component flows using the non-oscillatory kinetic flux

Dongmi Luo, Jianxian Qiu, Jun Zhu +1

In this paper, a high order quasi-conservative discontinuous Galerkin (DG) method using the non-oscillatory kinetic flux is proposed for the 5-equation model of compressible multi-…

physics.comp-ph2020★ 25 cited

Kinetic modeling of multiphase flow based on simplified Enskog equation

Yudong Zhang, Aiguo Xu, Jingjiang Qiu +2

A new kinetic model for multiphase flow was presented under the framework of the discrete Boltzmann method (DBM). Significantly different from the previous DBM, a bottom-up approac…

physics.comp-ph2020★ 128 cited

Deep Potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors

Jianxing Huang, Linfeng Zhang, Han Wang +3

It has been a challenge to accurately simulate Li-ion diffusion processes in battery materials at room temperature using {\it ab initio} molecular dynamics (AIMD) due to its high c…