| Accepted Version Download ( PDF | 238kB) |
Periodic GW calculations in the Gaussian and plane-waves scheme
Article
Wilhelm, Jan
and Hutter, Jürg
(2017)
Periodic GW calculations in the Gaussian and plane-waves scheme.
Physical Review B 95 (23).
DOI to cite this document: 10.5283/epub.58090
Abstract
We present a correction scheme for periodic Γ-only GW calculations in a Gaussian basis. For four benchmark systems, the dependence of the corrected GW quasiparticle levels on the cell size is reduced by a factor of three to ten compared to GW calculations without correction. The correction scheme comes along with negligible computational cost and enables GW calculations for supercells containing hundreds of atoms with Gaussian basis functions.
Alternative links to fulltext
Involved Institutions
Details
| Item type | Article | ||||
| Journal or Publication Title | Physical Review B | ||||
| Publisher | American Physical Society (APS) | ||||
| Open Access Type | Due to SHERPA/RoMEO | ||||
| Volume | 95 | ||||
| Number of Issue or Book Chapter | 23 | ||||
| Date | 2017 | ||||
| Date of publication | 23 Apr 2024 08:09 | ||||
| Institutions | Physics > Institute of Theroretical Physics | ||||
| Identification Number |
| ||||
| Dewey Decimal Classification | 500 Science > 530 Physics | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Unknown | ||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-580909 | ||||
| Item ID | 58090 |
Download Statistics
Download Statistics