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

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 CH{sub 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 the excited electronic states.

Authors:
;  [1];  [1];  [2]
  1. Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6 (Canada)
  2. (Canada)
Publication Date:
OSTI Identifier:
22416169
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 8; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALGORITHMS; ANTHRACENE; CONFIGURATION INTERACTION; ELECTRONS; ENERGY TRANSFER; EXCITED STATES; INTEGRALS; MOLECULES; PARTITION; RESOLUTION

Citation Formats

Nagesh, Jayashree, Brumer, Paul, Izmaylov, Artur F., and Department of Physical and Environmental Sciences, University of Toronto, Scarborough, Toronto, Ontario M1C 1A4. An efficient implementation of the localized operator partitioning method for electronic energy transfer. United States: N. p., 2015. Web. doi:10.1063/1.4908564.
Nagesh, Jayashree, Brumer, Paul, Izmaylov, Artur F., & Department of Physical and Environmental Sciences, University of Toronto, Scarborough, Toronto, Ontario M1C 1A4. An efficient implementation of the localized operator partitioning method for electronic energy transfer. United States. doi:10.1063/1.4908564.
Nagesh, Jayashree, Brumer, Paul, Izmaylov, Artur F., and Department of Physical and Environmental Sciences, University of Toronto, Scarborough, Toronto, Ontario M1C 1A4. Sat . "An efficient implementation of the localized operator partitioning method for electronic energy transfer". United States. doi:10.1063/1.4908564.
@article{osti_22416169,
title = {An efficient implementation of the localized operator partitioning method for electronic energy transfer},
author = {Nagesh, Jayashree and Brumer, Paul and Izmaylov, Artur F. and Department of Physical and Environmental Sciences, University of Toronto, Scarborough, Toronto, Ontario M1C 1A4},
abstractNote = {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 CH{sub 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 the excited electronic states.},
doi = {10.1063/1.4908564},
journal = {Journal of Chemical Physics},
number = 8,
volume = 142,
place = {United States},
year = {Sat Feb 28 00:00:00 EST 2015},
month = {Sat Feb 28 00:00:00 EST 2015}
}