We calculate bandgaps of 12 inorganic semiconductors and insulators composed of atoms from the first three rows of the Periodic Table using periodic equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD). Our calculations are performed with atom-centered triple-zeta basis sets and up to 64 k-points in the Brillouin zone. We analyze the convergence behavior with respect to the number of orbitals and number of k-points sampled using composite corrections and extrapolations to produce our final values. When accounting for electron–phonon corrections to experimental bandgaps, we find that EOM-CCSD has a mean signed error of −0.12 eV and a mean absolute error of 0.42 eV; the largest outliers are C (error of −0.93 eV), BP (−1.00 eV), and LiH (+0.78 eV). Surprisingly, we find that the more affordable partitioned EOM-MP2 theory performs as well as EOM-CCSD.
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Performance of periodic EOM-CCSD for bandgaps of inorganic semiconductors and insulators
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28 January 2024
Research Article|
January 24 2024
Performance of periodic EOM-CCSD for bandgaps of inorganic semiconductors and insulators
Ethan A. Vo
;
Ethan A. Vo
(Formal analysis, Investigation, Methodology, Software, Visualization, Writing – original draft, Writing – review & editing)
1
Department of Chemistry, Columbia University
, New York, New York 10027, USA
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Xiao Wang
;
Xiao Wang
(Methodology, Software, Supervision, Validation, Writing – review & editing)
2
Department of Chemistry and Biochemistry, University of California
, Santa Cruz, California 95064, USA
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Timothy C. Berkelbach
Timothy C. Berkelbach
a)
(Conceptualization, Formal analysis, Methodology, Project administration, Resources, Software, Supervision, Writing – original draft, Writing – review & editing)
1
Department of Chemistry, Columbia University
, New York, New York 10027, USA
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
Ethan A. Vo
1
Xiao Wang
2
Timothy C. Berkelbach
1,a)
1
Department of Chemistry, Columbia University
, New York, New York 10027, USA
2
Department of Chemistry and Biochemistry, University of California
, Santa Cruz, California 95064, USA
a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 160, 044106 (2024)
Article history
Received:
November 16 2023
Accepted:
December 19 2023
Citation
Ethan A. Vo, Xiao Wang, Timothy C. Berkelbach; Performance of periodic EOM-CCSD for bandgaps of inorganic semiconductors and insulators. J. Chem. Phys. 28 January 2024; 160 (4): 044106. https://doi.org/10.1063/5.0187856
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