Name
Title | ||
|---|---|---|
A parallel orbital-updating based plane-wave basis method for electronic structure calculations. |
Abstract | ||
|---|---|---|
•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. |
Year | DOI | Venue |
|---|---|---|
2017 | 10.1016/j.jcp.2017.07.033 | Journal of Computational Physics |
Keywords | Field | DocType |
Density functional theory,Electronic structure,Plane-wave,Parallel orbital-updating | Mathematical optimization,Electronic structure,Plane wave,Density functional theory,Eigenvalues and eigenvectors,Mathematics | Journal |
Volume | Issue | ISSN |
348 | C | 0021-9991 |
Citations | PageRank | References |
1 | 0.36 | 0 |
Authors | ||
6 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Yan Pan | 1 | 179 | 19.23 |
| Xiaoying Dai | 2 | 1 | 1.04 |
| Stefano de Gironcoli | 3 | 1 | 0.70 |
| Xingao Gong | 4 | 21 | 3.04 |
| Gian-Marco Rignanese | 5 | 34 | 3.38 |
| Aihui Zhou | 6 | 309 | 38.64 |