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

Abstract

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.