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

2015/10/25 by Dai, Xiaoying, Liu, Zhuang, Zhang, Xin +1 · 1 citation
#FOS: Mathematics #Numerical Analysis (math.NA)

paper · doi:10.48550/arxiv.1510.07230

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.

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• Convergence of the adaptive finite element discretization based parallel orbital-updating method for eigenvalue problems

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