An efficient implementation of the localized operator partitioning method for electronic energy transfer

The Journal of Chemical Physics
Jayashree NageshPaul Brumer

Abstract

The localized operator partitioning method [Y. Khan and P. Brumer, J. Chem. Phys. 137, 194112 (2012)] rigorously defines the electronic energy on any subsystem within a molecule and gives a precise meaning to the subsystem ground and excited electronic energies, which is crucial for investigating electronic energy transfer from first principles. However, an efficient implementation of this approach has been hindered by complicated one- and two-electron integrals arising in its formulation. Using a resolution of the identity in the definition of partitioning, we reformulate the method in a computationally efficient manner that involves standard one- and two-electron integrals. We apply the developed algorithm to the 9-((1-naphthyl)-methyl)-anthracene (A1N) molecule by partitioning A1N into anthracenyl and CH2-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 the excited electronic states.

References

Dec 10, 2002·Annual Review of Physical Chemistry·Gregory D Scholes
Sep 27, 2006·The Journal of Chemical Physics·Artur F IzmaylovMichael J Frisch
Aug 5, 2009·Photosynthesis Research·Thomas Renger
Jun 28, 2012·Physical Chemistry Chemical Physics : PCCP·Leonardo A Pachón, Paul Brumer
Dec 11, 2014·Annual Review of Physical Chemistry·Aurélia Chenu, Gregory D Scholes

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Citations

Mar 30, 2016·Journal of Chemical Theory and Computation·Shiladitya BanerjeeVincenzo Barone

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