Analytical evaluation of Fukui functions and real-space linear response function

Journal of Chemical Physics

Volumn 136, Issue 14, 2012, Pages

  Yang, Weitao ^a,b   Cohen, Aron J ^c   De Proft, Frank ^d   Geerlings, Paul ^d  

^a DUKE UNIVERSITY   (United States)

^b KING ABDULAZIZ UNIVERSITY   (Saudi Arabia)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^d VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTICAL EVALUATION; ANALYTICAL EXPRESSIONS; APPROXIMATE EVALUATION; COMPUTATIONAL FRAMEWORK; CONCEPTUAL DENSITY FUNCTIONAL THEORY; EXCHANGE-CORRELATION FUNCTIONALS; FRACTIONAL CHARGES; FUKUI FUNCTIONS; FUNCTIONAL DERIVATIVES; FUNCTIONAL THEORY; FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; GROUND-STATE ENERGIES; HYBRID FUNCTIONALS; KOHN SHAM EQUATIONS; LINEAR RESPONSE FUNCTIONS; LOCAL CONDITIONS; MOLECULAR CALCULATIONS; NUMBER OF ELECTRONS; ORBITALS; PARTIAL DERIVATIVES; REAL-SPACE; RELAXATION EFFECT; SECOND ORDERS;

CHEMICAL POTENTIAL; DENSITY FUNCTIONAL THEORY;

FUNCTION EVALUATION;

EID: 84859958830     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3701562     Document Type: Article

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