Title: Advancing solid-state band gap predictions

Journal Article · · Proceedings of the National Academy of Sciences of the United States of America
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  1. Department of Chemistry, Rice University, Houston, TX 77005-1892,, Department of Physics and Astronomy, Rice University, Houston, TX 77005-1892,, Department of Materials Science and NanoEngineering, Rice University, Houston, TX 77005-1892
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Sponsoring Organization:
USDOE
Grant/Contract Number:
SC0001474
OSTI ID:
1814869
Journal Information:
Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Issue: 35 Vol. 118; ISSN 0027-8424
Publisher:
Proceedings of the National Academy of SciencesCopyright Statement
Country of Publication:
United States
Language:
English

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Understanding band gaps of solids in generalized Kohn–Sham theory journal March 2017
Band gaps of crystalline solids from Wannier-localization–based optimal tuning of a screened range-separated hybrid functional journal August 2021
Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional journal March 2012
Density-Functional Theory of Atoms and Molecules book January 1995
Nonempirical range-separated hybrid functionals for solids and molecules journal June 2016
Generalized Gradient Approximation Made Simple journal October 1996
Maximally localized Wannier functions: Theory and applications journal October 2012

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