Simultaneous determination of structures, vibrations, and frontier orbital energies from a self-consistent range-separated hybrid functional

Journal of Physical Chemistry Letters

Volumn 5, Issue 15, 2014, Pages 2734-2741

  Tamblyn, Isaac ^a   Refaely Abramson, Sivan ^b   Neaton, Jeffrey B ^c,d,e   Kronik, Leeor ^b  

^a UNIVERSITY OF ONTARIO INSTITUTE OF TECHNOLOGY   (Canada)

^b WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^c LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^d UNIVERSITY OF CALIFORNIA   (United States)

^e Kavli Energy Nanosciences Institute at Berkeley   (United States)

Author keywords

density functional theory; ionization energy; optimal tuning; range separated hybrid functionals; structural optimization; zero point energy

Indexed keywords

DENSITY FUNCTIONAL THEORY; GEOMETRY; ISOMERS; SEPARATION; STRUCTURAL OPTIMIZATION;

FRONTIER ORBITAL ENERGIES; FUNCTIONAL APPROACH; HYBRID DENSITY FUNCTIONAL; HYBRID FUNCTIONALS; MEAN ABSOLUTE ERROR; OPTIMAL TUNING; SIMULTANEOUS DETERMINATIONS; ZERO-POINT ENERGIES;

IONIZATION POTENTIAL;

EID: 84905734810     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz5010939     Document Type: Article

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