Development of the SSPH Method for Real-Space Electronic Structure Calculations

26th IUPAP Conference on Computational Physics

物理学;计算机科学

Zempo, Yasunari^1 ; Sugimoto, Soichiro^1

Computer and Information Sciences, Hosei University, 3-7-2 Kajino, Koganei

184-8584, Japan^1

关键词: Electronic structure calculations;    High-accuracy;    Higher order finite difference method;    Real-space;    Smoothed particle hydrodynamics;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/640/1/012031/pdf
DOI  :  10.1088/1742-6596/640/1/012031

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

We have applied symmetric smoothed particle hydrodynamics (SSPH) to real-space electronic structure calculations. The electronic structure of a simple atom such as hydrogen, helium and lithium is calculated. The results of SSPH are compared to that of the higher-order finite difference method (FD), and are in good agreement with that of FD. Our results indicate that SSPH can be applicable to the electronic structure calculations that require high accuracy.