地球深部物質の構造と物性の解明に向けた超大規模第一原理分子動力学法の開発

Abstract

In this article, we introduce our linear-scaling first-principles calculation code CONQUEST, which enables us to carry out density functional theory (DFT) calculations on very large systems, of up to millions of atoms. The code uses localized basis sets and linear-scaling (or O(N)) methods, and has high parallel efficiency on large supercomputers like the K computer in Kobe. The code should be a powerful tool for the study of structural and physical properties of materials in the earth's deep interior, and the prospects for this application are discussed.