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

JOURNAL OF COMPUTATIONAL PHYSICS

卷:348

Article

Pan, Yan^1,2  Dai, Xiaoying^1,2  de Gironcoli, Stefano^3,4  Gong, Xin-Gao⁵  Rignanese, Gian-Marco⁶  Zhou, Aihui^1,2 

[1] Chinese Acad Sci, Acad Math & Syst Sci, Inst Computat Math & Sci Engn Comp, LSEC, Beijing 100190, Peoples R China

[2] Univ Chinese Acad Sci, Sch Math Sci, Beijing 100049, Peoples R China

[3] SISSA, Via Bononea 265, I-34146 Trieste, Italy

[4] CNR IOM DEMOCRITOS Simulat Ctr, Via Bononea 265, I-34146 Trieste, Italy

[5] Fudan Univ, Dept Phys, Key Lab Computat Phys Sci, Shanghai 200433, Peoples R China

[6] Catholic Univ Louvain, Inst Condensed Matter & Nanosci IMCN NAPS, Louvain, Belgium

关键词: Density functional theory;    Electronic structure;    Plane-wave;    Parallel orbital-updating;   

DOI  :  10.1016/j.jcp.2017.07.033

来源: Elsevier

【 摘 要 】

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. (C) 2017 Elsevier Inc. All rights reserved.

【 授权许可】

Free