Motivated by the recently proposed parallel orbital-updating approach in real space method [1], we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers.

A parallel orbital-updating based plane-wave basis method for electronic structure calculations / Pan, Yan; Dai, Xiaoying; de Gironcoli, Stefano; Gong, Xin-Gao; Rignanese, Gian-Marco; Zhou, Aihui. - In: JOURNAL OF COMPUTATIONAL PHYSICS. - ISSN 0021-9991. - 348(2017), pp. 482-492. [10.1016/j.jcp.2017.07.033]

A parallel orbital-updating based plane-wave basis method for electronic structure calculations

de Gironcoli, Stefano;
2017

Abstract

Motivated by the recently proposed parallel orbital-updating approach in real space method [1], we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers.
348
482
492
http://www.journals.elsevier.com/journal-of-computational-physics/
https://arxiv.org/abs/1702.04045v1
Pan, Yan; Dai, Xiaoying; de Gironcoli, Stefano; Gong, Xin-Gao; Rignanese, Gian-Marco; Zhou, Aihui
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11767/68927
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