紀要論文

粒子法を用いた実空間における電子状態計算

Real-Space Electronic Structure Calculations using Meshfree Particle Method

jpn

18810667

https://doi.org/10.15002/00010531

法政大学大学院情報科学研究科

9

113

118

2014-03

Version of Record

Abstract— This paper presents a meshfree particle method for real- space electronic structure calculations using symmetric smoothed particle hydrodynamics (SSPH). In the presented method, the real-space is represented by a finite set of particles without using any mesh. The Schrodinger and Poisson equations are self-consistently solved in real-space electronic structure calculations based on the density functional theory. These equations are discretized using particles, which are distributed on the real-space as computation points. As numerical tests, SSPH is applied to the Poisson and Schrodinger equations which can be solved analytically. The results using SSPH are compared to those of the finite-difference method. As an application of the presented method, we have calculated the electronic structure of atoms such as H, He, and Li. The orbital energy eigenvalues are compared to those of the finite-difference method and the literature. The results calculated using SSPH are in good agreement with those of the finite-difference method. This means that SSPH has the application capability to practical electronic structure calculations.

Article

AA12222297