Large-Scale Electronic Structure Calculations as investigated by Accelerated Quantum Chemical Molecular Dynamics Method

摘要

Since the advancement of the modern integrated circuits requires the understanding of manufacturing processes on the semiconductor materials, computational chemistry approach has become more important in order to analyze Si materials in the electronic and atomic levels. We have developed an novel accelerated quantum chemical molecular dynamics code "Colors", which can perform electronic structure calculations with employing the realistic large-scale simulation models. In this study, the electronic structure calculations for the Si semiconductor surfaces were conducted using our "Colors" code, in order to elucidate the electronic structures of Si surfaces with various sizes.