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Optimally tuned starting point for single-shot GW calculations of solids

Abstract:

The dependence of ab initio many-body perturbation theory within the GW approximation on the eigensystem used in calculating quasiparticle corrections limits this method's predictive power. Here, we investigate the accuracy of the recently developed Wannier-localized optimally tuned screened range-separated hybrid (WOT-SRSH) functional as a generalized Kohn-Sham starting point for single-shot GW (

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1103/PhysRevMaterials.6.053802

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Institution:
University of Oxford
Division:
MPLS
Department:
Physics
Sub department:
Condensed Matter Physics
Oxford college:
Trinity College
Role:
Author
ORCID:
0000-0003-2925-172X
Publisher:
American Physical Society
Journal:
Physical Review Materials More from this journal
Volume:
6
Issue:
5
Article number:
53802
Publication date:
2022-05-16
Acceptance date:
2022-04-06
DOI:
EISSN:
2475-9953
Language:
English
Keywords:
Pubs id:
1263891
Local pid:
pubs:1263891
Deposit date:
2022-07-10

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