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A parallel orbital-updating based optimization method for electronic structure calculations
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DOI：10.1016/j.jcp.2021.110622.png)
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摘要
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In this paper, we propose a parallel orbital-updating based optimization method for electronic structure calculations. With our method, the solution of the minimization problem for the Kohn-Sham energy functional with respect to N orbitals is replaced by the solution of N independent minimization problems for the energy functional with respect to one orbital and the orthogonalization of the N updated orbitals. This new method allows a two-level parallelization. This feature makes our approach has a great advantage in large scale parallel computing. The numerical experiments show that our new method is reliable and efficient. Hence, our new method has a great potential for large scale electronic structure calculations on modern supercomputers. (C) 2021 Elsevier Inc. All rights reserved.
Keyword:
Density functional theory
Electronic structure calculations
Kohn-Sham energy functional minimization problem
Parallel orbital-updating
Optimization method
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期刊
IF:
3.8
论文数:
1.6W
被引数:
7.4W
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