Pan, Yan
[LSEC, Institute of Computational Mathematics and Scientific/Engineering Computing, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing 100190, China]
Dai, Xiaoying
[LSEC, Institute of Computational Mathematics and Scientific/Engineering Computing, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing 100190, China]
de Gironcoli, Stefano
[Scuola Internazionale Superiore di Studi Avanzati (SISSA) and CNR-IOM DEMOCRITOS Simulation Centre, Via Bononea 265, 34146 Trieste, Italy]
Gong, Xin-Gao
[Key Lab for Computational Physical Sciences, Department of Physics, Fudan University, Shanghai 200433, China]
Rignanese, Gian-Marco
[UCL]
Zhou, Aihui
[LSEC, Institute of Computational Mathematics and Scientific/Engineering Computing, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing 100190, China]
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.
Bibliographic reference |
Pan, Yan ; Dai, Xiaoying ; de Gironcoli, Stefano ; Gong, Xin-Gao ; Rignanese, Gian-Marco ; et. al. A parallel orbital-updating based plane-wave basis method for electronic structure calculations. In: Journal of Computational Physics, Vol. 348, no. -, p. 482-492 (2017) |
Permanent URL |
http://hdl.handle.net/2078.1/187009 |