DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters

Journal of Chemical Theory and Computation

Volumn 11, Issue 9, 2015, Pages 4205-4219

  Gaus, Michael ^a   Jin, Haiyun ^a   Demapan, Darren ^a   Christensen, Anders S ^a   Goyal, Puja ^a   Elstner, Marcus ^b   Cui, Qiang ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COPPER; ORGANOMETALLIC COMPOUND;

CHEMISTRY; QUANTUM THEORY;

COPPER; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY;

EID: 84941313380     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/acs.jctc.5b00600     Document Type: Article

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