The electron-propagator approach to conceptual density-functional theory

Both electron propagator theory and density-functional theory provide conceptually useful information about chemical reactivity and, most especially, charge transfer. This paper elucidates the qualitative and quantitative links between the two theories, with emphasis on how the reactivity indicators...

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Bibliographic Details
Published inJournal of Chemical Sciences Vol. 117; no. 5; pp. 387 - 400
Main Authors Melin, Junia, Ayers, Paul W., Ortiz, J. V.
Format Journal Article
LanguageEnglish
Published Dordrecht Springer Nature B.V 01.09.2005
Subjects
Charge transfer
Density functional theory
Electrons
Reactivity
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Summary:Both electron propagator theory and density-functional theory provide conceptually useful information about chemical reactivity and, most especially, charge transfer. This paper elucidates the qualitative and quantitative links between the two theories, with emphasis on how the reactivity indicators of conceptual density-functional theory can be derived from electron propagator theory. Electron propagator theory could be used to compute reactivity indices with high accuracy at reasonable computational cost.
ISSN:0253-4134
0974-3626
0973-7103
DOI:10.1007/BF02708342