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Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets
Wilhelm, Jan
, Seewald, Patrick and Golze, Dorothea
(2021)
Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets.
Journal of Chemical Theory and Computation 17 (3), pp. 1662-1667.
Date of publication of this fulltext: 21 May 2021 04:49
Article
DOI to cite this document: 10.5283/epub.45833
Abstract
GW is an accurate method for computing electron addition and removal energies of molecules and solids. In a conventional GW implementation, however, its computational cost is O(N-4) in the system size N, which prohibits its application to many systems of interest. We present a low-scaling GW algorithm with notably improved accuracy compared to our previous algorithm [J. Phys. Chem. Lett. 2018, 9, ...
GW is an accurate method for computing electron addition and removal energies of molecules and solids. In a conventional GW implementation, however, its computational cost is O(N-4) in the system size N, which prohibits its application to many systems of interest. We present a low-scaling GW algorithm with notably improved accuracy compared to our previous algorithm [J. Phys. Chem. Lett. 2018, 9, 306-312]. This is demonstrated for frontier orbitals using the GW100 benchmark set, for which our algorithm yields a mean absolute deviation of only 6 meV with respect to canonical implementations. We show that also excitations of deep valence, semicore, and unbound states match conventional schemes within 0.1 eV. The high accuracy is achieved by using minimax grids with 30 grid points and the resolution of the identity with the truncated Coulomb metric. We apply the low-scaling GW algorithm with improved accuracy to phosphorene nanosheets of increasing size. We find that their fundamental gap is strongly size-dependent varying from 4.0 eV (1.8 nm x 1.3 nm, 88 atoms) to 2.4 eV (6.9 nm x 4.8 nm, 990 atoms) at the evGW(0)@PBE level.
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| Item type | Article | ||||
| Journal or Publication Title | Journal of Chemical Theory and Computation | ||||
| Publisher: | AMER CHEMICAL SOC | ||||
|---|---|---|---|---|---|
| Open Access Type: | Hybrid Open Acces | ||||
| Place of Publication: | WASHINGTON | ||||
| Volume: | 17 | ||||
| Number of Issue or Book Chapter: | 3 | ||||
| Page Range: | pp. 1662-1667 | ||||
| Date | 23 February 2021 | ||||
| Institutions | Physics > Institute of Theroretical Physics Physics > Institute of Theroretical Physics > Chair Ferdinand Evers | ||||
| Identification Number |
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| Keywords | GAUSSIAN-BASIS SETS; CORRELATED MOLECULAR CALCULATIONS; RANDOM-PHASE-APPROXIMATION; AUXILIARY BASIS EXPANSIONS; SPACE-TIME METHOD; ELECTRONIC-STRUCTURE; CORRELATION ENERGIES; GREENS-FUNCTION; ATOMS; RESOLUTION | ||||
| Dewey Decimal Classification | 500 Science > 530 Physics | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Yes | ||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-458336 | ||||
| Item ID | 45833 |
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