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

Pan, Yan;Dai, Xiaoying;de Gironcoli, Stefano;Gong, Xin-Gao;Zhou, Aihui;et.al.
(2017) Journal of Computational Physics — Vol. 348, p. 482-492 (2017)

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Authors
  • Pan, YanLSEC, Institute of Computational Mathematics and Scientific/Engineering Computing, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing 100190, China
    Author
  • Dai, XiaoyingLSEC, Institute of Computational Mathematics and Scientific/Engineering Computing, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing 100190, China
    Author
  • de Gironcoli, StefanoScuola Internazionale Superiore di Studi Avanzati (SISSA) and CNR-IOM DEMOCRITOS Simulation Centre, Via Bononea 265, 34146 Trieste, Italy
    Author
  • Gong, Xin-GaoKey Lab for Computational Physical Sciences, Department of Physics, Fudan University, Shanghai 200433, China
    Author
  • Rignanese, Gian-Marcoorcid-logoUCLouvain
    Author
  • Zhou, AihuiLSEC, Institute of Computational Mathematics and Scientific/Engineering Computing, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing 100190, China
    Author
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Abstract
Motivated by the recently proposed parallel orbital-updating approach in real space method, 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.
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Pan, Y., Dai, X., de Gironcoli, S., Gong, X.-G., Rignanese, G.-M., & Zhou, A. (2017). A parallel orbital-updating based plane-wave basis method for electronic structure calculations. Journal of Computational Physics, 348, 482-492. https://doi.org/10.1016/j.jcp.2017.07.033 (Original work published 2017)