Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

Journal of Chemical Physics

Volumn 133, Issue 23, 2010, Pages

  Vanfleteren, Diederik ^a   Van Neck, Dimitri ^a   Bultinck, Patrick ^a   Ayers, Paul W ^b   Waroquier, Michel ^a  

^a GHENT UNIVERSITY   (Belgium)

^b MCMASTER UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC CHARGE; ATOMIC WEIGHTS; CHEMICAL BINDING; ELECTRON DENSITIES; HILBERT; ONE-ELECTRON DENSITY MATRIX; ORTHOGONAL PROJECTION OPERATOR; ORTHOGONAL PROJECTORS; SELF-CONSISTENCY; SPACE PARTITIONING; TEST SETS;

CARRIER CONCENTRATION; CHEMICAL ELEMENTS; DENSITY FUNCTIONAL THEORY; ELECTRON DENSITY MEASUREMENT; ELECTRONS; FUNCTION EVALUATION; IODINE; QUANTUM THEORY;

ATOMS;

EID: 78650691433     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3521493     Document Type: Article

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