Orbital hardness matrix and Fukui indices, their direct self-consistent-field calculations, and a derivation of localized Kohn-Sham orbitals

Journal of Chemical Physics

Volumn 106, Issue 1, 1997, Pages 165-171

  Liu, Guang Hua ^a,b  

^a University of North Carolina at Chapel Hill   (United States)

^b FLORIDA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARRIER CONCENTRATION; ELECTRONIC STRUCTURE; ELECTRONS; INTEGRATION; LAGRANGE MULTIPLIERS; MATHEMATICAL TRANSFORMATIONS; MATRIX ALGEBRA;

CHEMICAL POTENTIAL; ELECTRONEGATIVITY; FUKUI INDICES; KINETIC ENERGY; KOHN-SHAM ORBITALS; ORBITAL HARDNESS MATRIX; SELF CONSISTENT FIELD CALCULATIONS;

MOLECULAR DYNAMICS;

EID: 0030834504     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473032     Document Type: Article

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