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 · 17 May 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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M06-SX screened-exchange density functional for chemistry and solid-state physics Wang, Ying; Verma, Pragya; Zhang, Lujia Proceedings of the National Academy of Sciences, Vol. 117, Issue 5 https://doi.org/10.1073/pnas.1913699117	journal	January 2020
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics Peverati, Roberto; Truhlar, Donald G. Physical Chemistry Chemical Physics, Vol. 14, Issue 47 https://doi.org/10.1039/c2cp42576a	journal	January 2012
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Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties Verma, Pragya; Wang, Ying; Ghosh, Soumen The Journal of Physical Chemistry A, Vol. 123, Issue 13 https://doi.org/10.1021/acs.jpca.8b11499	journal	February 2019
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ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation Mardirossian, Narbe; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 144, Issue 21 https://doi.org/10.1063/1.4952647	journal	June 2016
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections Chai, Jeng-Da; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 10, Issue 44 https://doi.org/10.1039/b810189b	journal	January 2008
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections Lin, You-Sheng; Li, Guan-De; Mao, Shan-Ping Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300715s	journal	November 2012
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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