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Simple eigenvalue-self-consistent Δ ¯ G W 0 .

Authors :
Vlček V
Baer R
Rabani E
Neuhauser D
Source :
The Journal of chemical physics [J Chem Phys] 2018 Nov 07; Vol. 149 (17), pp. 174107.
Publication Year :
2018

Abstract

We show that a rigid scissors-like GW self-consistency approach, labeled here Δ ¯ G W 0 , can be trivially implemented at zero additional cost for large scale one-shot G <subscript>0</subscript> W <subscript>0</subscript> calculations. The method significantly improves one-shot G <subscript>0</subscript> W <subscript>0</subscript> and for large systems is very accurate. Δ ¯ G W 0 is similar in spirit to ev GW <subscript>0</subscript> where the self-consistency is only applied on the eigenvalues entering Green's function, while both W and the eigenvectors of Green's function are held fixed. Δ ¯ G W 0 further assumes that the shift of the eigenvalues is rigid scissors-like so that all occupied states are shifted by the same amount and analogously for all the unoccupied states. We show that this results in a trivial modification of the time-dependent G <subscript>0</subscript> W <subscript>0</subscript> self-energy, enabling an a posteriori self-consistency cycle. The method is applicable for our recent stochastic- GW approach, thereby enabling self-consistent calculations for giant systems with thousands of electrons. The accuracy of Δ ¯ G W 0 increases with the system size. For molecules, it is up to 0.4-0.5 eV away from coupled-cluster single double triple (CCSD(T)), but for tetracene and hexacene, it matches the ionization energies from both CCSD(T) and ev GW <subscript>0</subscript> to better than 0.05 eV. For solids, as exemplified here by periodic supercells of semiconductors and insulators with 6192 valence electrons, the method matches ev GW <subscript>0</subscript> quite well and both methods are in good agreement with the experiment.

Details

Language :
English
ISSN :
1089-7690
Volume :
149
Issue :
17
Database :
MEDLINE
Journal :
The Journal of chemical physics
Publication Type :
Academic Journal
Accession number :
30409020
Full Text :
https://doi.org/10.1063/1.5042785