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Wilhelm, Jan ; Seewald, Patrick ; Golze, Dorothea

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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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftJournal 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
Datum23 Februar 2021
InstitutionenPhysik > Institut für Theoretische Physik
Physik > Institut für Theoretische Physik > Lehrstuhl Ferdinand Evers
Identifikationsnummer
WertTyp
10.1021/acs.jctc.0c01282DOI
Stichwörter / KeywordsGAUSSIAN-BASIS SETS; CORRELATED MOLECULAR CALCULATIONS; RANDOM-PHASE-APPROXIMATION; AUXILIARY BASIS EXPANSIONS; SPACE-TIME METHOD; ELECTRONIC-STRUCTURE; CORRELATION ENERGIES; GREENS-FUNCTION; ATOMS; RESOLUTION
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-458336
Dokumenten-ID45833

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