Perturbation Theory -- Time independent aspects of the theory applied in molecular electronic structure description.

Szabados, Ágnes (2016) Perturbation Theory -- Time independent aspects of the theory applied in molecular electronic structure description. Elsevier Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. (In Press)

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Abstract

An overview of time independent perturbation theory (PT) as applied in quantum chemistry is presented. Summary of the formal aspects of the theory focuses on a transparent derivation of PT formulae for single and multiple reference states, the interplay of variation and perturbation theory, size-consistency and extensivity and convergence of the PT series. A brief account on the application of PT for describing electron correlation in atoms and molecules is given. Partitionings used for this problem are presented, followed by a short discussion on multiple reference states based PT, as applied in the context of electron correlation.

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