A Parallel Orbital-updating Based Optimization Method for Electronic Structure Calculations

Abstract

In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic and molecular systems of large scale over supercomputers.

References in corpus (1)

• A Parallel Orbital-Updating Approach for Electronic Structure Calculations

Cited by in corpus (2)

• A parallel orbital-updating based plane-wave basis method for electronic structure calculations
• Pactical Newton Methods for Electronic Structure Calculations