We present a quasiparticle self-consistent GW (QSGW) implementation for periodic systems based on crystalline Gaussian basis sets. Our QSGW approach is based on a full-frequency analytic continuation GW scheme with Brillouin zone sampling and employs the Gaussian density fitting technique. We benchmark our QSGW implementation on a set of weakly correlated semiconductors and insulators as well as strongly correlated transition metal oxides, including MnO, FeO, CoO, and NiO. The band gap, band structure, and density of states are evaluated using finite size corrected QSGW. We find that although QSGW systematically overestimates the bandgaps of the tested semiconductors and transition metal oxides, it completely removes the dependence on the choice of density functionals and provides a more consistent prediction of spectral properties than G0W0 across a wide range of solids. This work paves the way for utilizing QSGW in ab initio quantum embedding for solids.
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7 December 2022
Research Article|
December 06 2022
Gaussian-based quasiparticle self-consistent GW for periodic systems Available to Purchase
Special Collection:
2022 JCP Emerging Investigators Special Collection
Jincheng Lei
;
Jincheng Lei
(Conceptualization, Data curation, Formal analysis, Methodology, Software, Validation, Visualization, Writing – original draft, Writing – review & editing)
Department of Chemistry, Yale University
, New Haven, Connecticut 06520, USA
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Tianyu Zhu
Tianyu Zhu
a)
(Conceptualization, Formal analysis, Funding acquisition, Methodology, Software, Supervision, Writing – original draft, Writing – review & editing)
Department of Chemistry, Yale University
, New Haven, Connecticut 06520, USA
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
Jincheng Lei
Tianyu Zhu
a)
Department of Chemistry, Yale University
, New Haven, Connecticut 06520, USA
a)Author to whom correspondence should be addressed: [email protected]
Note: This paper is part of the 2022 JCP Emerging Investigators Special Collection.
J. Chem. Phys. 157, 214114 (2022)
Article history
Received:
September 13 2022
Accepted:
November 21 2022
Citation
Jincheng Lei, Tianyu Zhu; Gaussian-based quasiparticle self-consistent GW for periodic systems. J. Chem. Phys. 7 December 2022; 157 (21): 214114. https://doi.org/10.1063/5.0125756
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