ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order

Journal of Chemical Physics

Volumn 138, Issue 7, 2013, Pages

  Verstraelen, T ^a   Ayers, P W ^b   Van Speybroeck, V ^a   Waroquier, M ^a  

^a GHENT UNIVERSITY   (Belgium)

^b MCMASTER UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC CHARGE; ATOMIC POPULATION; ATOMS-IN-MOLECULES; COMPUTATIONAL COSTS; DIPOLE POLARIZABILITIES; EFFICIENT COMPUTATION; ELECTRONEGATIVITY EQUALIZATION METHOD; EXPECTATION VALUES; KOHN SHAMS; LEGENDRE TRANSFORMS; LINEAR RESPONSE; MACROSCOPIC LIMIT; MOLECULAR SYSTEMS; POLARIZABLE FORCE FIELD; SECOND ORDERS; SIZE-DEPENDENCE;

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONEGATIVITY; KINETICS; MOLECULES;

ATOMS;

EID: 84874513675     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4791569     Document Type: Article

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