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Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets
Wilhelm, Jan
, Seewald, Patrick und Golze, Dorothea
(2021)
Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets.
Journal of Chemical Theory and Computation 17 (3), S. 1662-1667.
Veröffentlichungsdatum dieses Volltextes: 21 Mai 2021 04:49
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.45833
Zusammenfassung
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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| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Journal of Chemical Theory and Computation | ||||
| Verlag: | AMER CHEMICAL SOC | ||||
|---|---|---|---|---|---|
| Ort der Veröffentlichung: | WASHINGTON | ||||
| Band: | 17 | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 3 | ||||
| Seitenbereich: | S. 1662-1667 | ||||
| Datum | 23 Februar 2021 | ||||
| Institutionen | Physik > Institut für Theoretische Physik Physik > Institut für Theoretische Physik > Lehrstuhl Ferdinand Evers | ||||
| Identifikationsnummer |
| ||||
| Stichwörter / 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-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 530 Physik | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-458336 | ||||
| Dokumenten-ID | 45833 |
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