Local operator partitioning of electronic energy for electronic energy transfer: An efficient algorithm

Jayashree Nagesh; Artur F. Izmaylov; Paul Brumer

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arXiv · 1311.7114

Local operator partitioning of electronic energy for electronic energy transfer: An efficient algorithm

Jayashree Nagesh·Artur F. Izmaylov·Paul Brumer

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Abstract

An efficient computational algorithm to implement a local operator approach to partitioning electronic energy in general molecular systems is presented. This approach, which rigorously defines the electronic energy on any subsystem within a molecule, gives a precise meaning to the subsystem ground and excited electronic energies, which is crucial for investigating electronic energy transfer from first principles. We apply the technique to the $9-$(($1-$naphthyl)$-$methyl)-anthracene (A1N) molecule by partitioning A1N into anthracenyl and CH$_2-$naphthyl groups as subsystems, and examine their electronic energies and populations for several excited states using Configuration Interaction Singles method. The implemented approach shows a wide variety of different behaviors amongst these excited electronic states.

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Jayashree Nagesh, Artur F. Izmaylov, Paul Brumer. 2014-01-10. Local operator partitioning of electronic energy for electronic energy transfer: An efficient algorithm. https://arxiv.org/abs/1311.7114

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