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.
|Titolo:||A parallel orbital-updating based plane-wave basis method for electronic structure calculations|
|Autori:||Pan, Yan; Dai, Xiaoying; de Gironcoli, Stefano; Gong, Xin-Gao; Rignanese, Gian-Marco; Zhou, Aihui|
|Data di pubblicazione:||2017|
|Digital Object Identifier (DOI):||10.1016/j.jcp.2017.07.033|
|Appare nelle tipologie:||1.1 Journal article|