Optimal Tuning Perspective of Range-Separated Double Hybrid Functionals

Prokopiou, Georgia; Hartstein, Michal; Govind, Niranjan; Kronik, Leeor

doi:10.1021/acs.jctc.2c00082

Optimal Tuning Perspective of Range-Separated Double Hybrid Functionals

Journal Article · Sat Apr 02 00:00:00 EDT 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.2c00082· OSTI ID:1860963

Prokopiou, Georgia ^[1]; Hartstein, Michal ^[1]; ^[2]; ^[1]

Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel
Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1860963

Alternate ID(s):: OSTI ID: 2471604

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 4 Vol. 18; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional

Journal Article · Tue Nov 27 19:00:00 EST 2012 · Physical Review Letters · OSTI ID:1101837

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