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

## Abstract

Highlights: • Propose three parallel orbital-updating based plane-wave basis methods for electronic structure calculations. • These new methods can avoid the generating of large scale eigenvalue problems and then reduce the computational cost. • These new methods allow for two-level parallelization which is particularly interesting for large scale parallelization. • Numerical experiments show that these new methods are reliable and efficient for large scale calculations on modern supercomputers. - 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.

- Authors:

- LSEC, Institute of Computational Mathematics and Scientific/Engineering Computing, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing 100190 (China)
- (China)
- Scuola Internazionale Superiore di Studi Avanzati (SISSA) and CNR-IOM DEMOCRITOS Simulation Centre, Via Bononea 265, 34146 Trieste (Italy)
- Key Lab for Computational Physical Sciences, Department of Physics, Fudan University, Shanghai 200433 (China)
- Institute of Condensed Matter and Nanosciences (IMCN/NAPS), Université catholique de Louvain (Belgium)

- Publication Date:

- OSTI Identifier:
- 22701622

- Resource Type:
- Journal Article

- Journal Name:
- Journal of Computational Physics

- Additional Journal Information:
- Journal Volume: 348; Other Information: Copyright (c) 2017 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9991

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; WAVE PROPAGATION

### Citation Formats

```
Pan, Yan, School of Mathematical Sciences, University of Chinese Academy of Sciences, Beijing 100049, Dai, Xiaoying, School of Mathematical Sciences, University of Chinese Academy of Sciences, Beijing 100049, Gironcoli, Stefano de, E-mail: degironc@sissa.it, Gong, Xin-Gao, Rignanese, Gian-Marco, Zhou, Aihui, and School of Mathematical Sciences, University of Chinese Academy of Sciences, Beijing 100049.
```*A parallel orbital-updating based plane-wave basis method for electronic structure calculations*. United States: N. p., 2017.
Web. doi:10.1016/J.JCP.2017.07.033.

```
Pan, Yan, School of Mathematical Sciences, University of Chinese Academy of Sciences, Beijing 100049, Dai, Xiaoying, School of Mathematical Sciences, University of Chinese Academy of Sciences, Beijing 100049, Gironcoli, Stefano de, E-mail: degironc@sissa.it, Gong, Xin-Gao, Rignanese, Gian-Marco, Zhou, Aihui, & School of Mathematical Sciences, University of Chinese Academy of Sciences, Beijing 100049.
```*A parallel orbital-updating based plane-wave basis method for electronic structure calculations*. United States. doi:10.1016/J.JCP.2017.07.033.

```
Pan, Yan, School of Mathematical Sciences, University of Chinese Academy of Sciences, Beijing 100049, Dai, Xiaoying, School of Mathematical Sciences, University of Chinese Academy of Sciences, Beijing 100049, Gironcoli, Stefano de, E-mail: degironc@sissa.it, Gong, Xin-Gao, Rignanese, Gian-Marco, Zhou, Aihui, and School of Mathematical Sciences, University of Chinese Academy of Sciences, Beijing 100049. Wed .
"A parallel orbital-updating based plane-wave basis method for electronic structure calculations". United States. doi:10.1016/J.JCP.2017.07.033.
```

```
@article{osti_22701622,
```

title = {A parallel orbital-updating based plane-wave basis method for electronic structure calculations},

author = {Pan, Yan and School of Mathematical Sciences, University of Chinese Academy of Sciences, Beijing 100049 and Dai, Xiaoying and School of Mathematical Sciences, University of Chinese Academy of Sciences, Beijing 100049 and Gironcoli, Stefano de, E-mail: degironc@sissa.it and Gong, Xin-Gao and Rignanese, Gian-Marco and Zhou, Aihui and School of Mathematical Sciences, University of Chinese Academy of Sciences, Beijing 100049},

abstractNote = {Highlights: • Propose three parallel orbital-updating based plane-wave basis methods for electronic structure calculations. • These new methods can avoid the generating of large scale eigenvalue problems and then reduce the computational cost. • These new methods allow for two-level parallelization which is particularly interesting for large scale parallelization. • Numerical experiments show that these new methods are reliable and efficient for large scale calculations on modern supercomputers. - 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.},

doi = {10.1016/J.JCP.2017.07.033},

journal = {Journal of Computational Physics},

issn = {0021-9991},

number = ,

volume = 348,

place = {United States},

year = {2017},

month = {11}

}