Comparison of the auxiliary density perturbation theory and the noniterative approximation to the coupled perturbed Kohn-Sham method: Case study of the polarizabilities of disubstituted azoarene molecules

Journal of Physical Chemistry A

Volumn 114, Issue 6, 2010, Pages 2357-2364

  Sledge, Sapana V ^a   Carmona Espíndola, Javier ^b   Pal, Sourav ^a   Köster, Andreas M ^b  

^a NATIONAL CHEMICAL LABORATORY   (India)

^b DEPARTAMENTO DE FÍSICA   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

ALTERNATIVE APPROACH; AUXILIARY FUNCTIONS; AZOARENES; COMPUTATIONAL ADVANTAGES; DENSITY MATRIX; DENSITY PERTURBATION; EXCHANGE-CORRELATION FUNCTIONALS; KOHN SHAM METHODS; MATRIX; NON-ITERATIVE; ORGANIC CHEMISTRY; POLARIZABILITIES; SINGLE-STEP; SUBSTITUTION PATTERNS; THEORETICAL STUDY;

DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT PROPERTIES;

PERTURBATION TECHNIQUES;

AZO COMPOUND; CALIXARENE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; QUANTUM THEORY;

AZO COMPOUNDS; CALIXARENES; COMPUTER SIMULATION; MODELS, CHEMICAL; QUANTUM THEORY;

EID: 77649150201     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp909966f     Document Type: Article

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