Real-Space Electronic Structure Calculations Based on Symmetric Smoothed Particle Hydrodynamics

Abstract

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 HEMT device simulation and the electronic simulation for a simple atom such as H, He and Li. The results calculated using SSPH are in good agreement with those of the finite difference method. Our results indicate that SSPH can be applied to real-space electronic structure calculations that require high accuracy.