A Parallel Orbital-Updating Approach for Electronic Structure Calculations

Abstract

In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective potential. With this new approach, the solution of the single-particle equation is reduced to some solutions of independent linear algebraic systems and a small scale algebraic problem. It is demonstrated by our numerical experiments that this new approach is quite efficient for full-potential calculations for a class of molecular systems.