Smoothed Particle Method for Real-Space Electronic Structure Calculations

25th IUPAP Conference on Computational Physics

物理学;计算机科学

Sugimoto, Soichiro^1 ; Zempo, Yasunari^1

Computer and Information Sciences, Hosei University, 3-7-2 Kajino, Koganei, Tokyo 184-8584, Japan^1

关键词: Dinger equation;    Harmonic oscillators;    Higher order finite difference method;    Kernel function;    Mesh-free particle methods;    Particle methods;    Smoothed particle hydrodynamics;    Taylor series expansions;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/510/1/012037/pdf
DOI  :  10.1088/1742-6596/510/1/012037

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

We present a meshfree particle method for real-space electronic structure calculations based on symmetric smoothed particle hydrodynamics (SSPH). As a simple example, we applied SSPH to the Schrodinger equation for a one-dimensional harmonic oscillator. The results calculated using SSPH are in good agreement with analytical solutions. We compared results for different cases of kernel function, smoothing length, number of particles, and the order of the Taylor series expansion. The results using SSPH and the higher-order finite-difference method are also compared. Our results indicate that SSPH can be applied to real-space electronic structure calculations that require high accuracy.