学位論文

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

2014-03-24

Not Applicable (or Unknown)

2014-03-24

修士(理学)

情報科学研究科情報科学専攻; 指導教授: 善甫康成

This paper presents a meshfree particle method for real-space electronic structure calculations using sym-metric smoothed particle hydrodynamics (SSPH). In the presented method, the real-space is represented by a finite set of particles without using any mesh. The Schrödinger 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 Schrödinger equations which can be solved analytically. The results using SSPH are compared to those of the finite-difference method. As the applications of the presented method, we have analyzed the electrical characteristics of high electron mobility transistor (HEMT) and 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 powerful capability to practical electronic structure calculations.

Thesis