Recommendation of Orbitals for G 0 W 0 Calculations on Molecules and Crystals

Zhang, Linyao; Shu, Yinan; Xing, Chang; Chen, Xiye; Sun, Shaozeng; Huang, Yudong; Truhlar, Donald G.

doi:10.1021/acs.jctc.2c00242

Title: Recommendation of Orbitals for G ₀ W ₀ Calculations on Molecules and Crystals

Journal Article · Tue May 17 00:00:00 EDT 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.2c00242· OSTI ID:1977932

^[1];

^[2]; Xing, Chang ^[3]; Chen, Xiye ^[1];

^[4]; Huang, Yudong ^[5];

^[2]

School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, PR China; School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, PR China
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States
School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, PR China; School of Astronautics, Harbin Institute of Technology, Harbin 150001, PR China
School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, PR China
School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, PR China

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Research Organization:: Univ. of New Mexico, Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0015997

OSTI ID:: 1977932

Journal Information:: Journal of Chemical Theory and Computation, Vol. 18, Issue 6; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy Mardirossian, Narbe; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 16, Issue 21 https://doi.org/10.1039/c3cp54374a	journal	January 2014

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