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

Nagesh, Jayashree; Izmaylov, Artur F.; Brumer, Paul

doi:10.1063/1.4908564

Cited by 2 publications

(3 citation statements)

References 17 publications

(15 reference statements)

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“…Additionally, the overlap of the densities of the donor and acceptor fragments could become non-negligible. Electronic couplings calculated using a localized operator partitioning method , address both issues. If the electronic coupling is not too strong, as the cases considered in the present work, the formalism reduces to the Förster limit …”

Section: Theorymentioning

confidence: 99%

“…Additionally, the overlap of the densities of the donor and acceptor fragments could become non-negligible. Electronic couplings calculated using a localized operator partitioning method 17,18 address both issues. If the electronic coupling is not too strong, as the cases considered in the present work, the formalism reduces to the Forster limit.…”

Section: Theorymentioning

confidence: 99%

“…If the electronic coupling is not too strong, as the cases considered in the present work, the formalism reduces to the Forster limit. 17 2.2. The Spectral Overlap.…”

Section: Theorymentioning

confidence: 99%

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Vibronic Effects on Rates of Excitation Energy Transfer and Their Temperature Dependence

Banerjee

Baiardi

Bloino

et al. 2016

J. Chem. Theory Comput.

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Vibronic effects on rate constants governing excitation energy transfer between different electronic states have been studied within the adiabatic regime and the harmonic oscillator approximation, possibly including bulk solvent effects with the polarizable continuum model. A recent implementation in the Gaussian package has been extended for this purpose, with the possibility of taking into account frequency shifts and mode mixing effects between ground and excited electronic states. The potentialities of the new computational tool have been analyzed for a number of case studies, including excimers of naphthalene and zinc porphyrin complexes. In all cases, the change of rate constants with temperature arising from the inclusion of vibronic effects is in good qualitative agreement with the available experimental data.

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Section: Theorymentioning

confidence: 99%

“…Additionally, the overlap of the densities of the donor and acceptor fragments could become non-negligible. Electronic couplings calculated using a localized operator partitioning method 17,18 address both issues. If the electronic coupling is not too strong, as the cases considered in the present work, the formalism reduces to the Forster limit.…”

Section: Theorymentioning

confidence: 99%

See 1 more Smart Citation

Vibronic Effects on Rates of Excitation Energy Transfer and Their Temperature Dependence

Banerjee

Baiardi

Bloino

et al. 2016

J. Chem. Theory Comput.

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Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism

Nagesh

Frisch²,

Brumer

et al. 2016

The Journal of Chemical Physics

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We extend the localized operator partitioning method (LOPM) [J. Nagesh, A.F. Izmaylov, and P. Brumer, J. Chem. Phys. 142, 084114 (2015)] to the time-dependent density functional theory (TD-DFT) framework to partition molecular electronic energies of excited states in a rigorous manner. A molecular fragment is defined as a collection of atoms using Stratman-Scuseria-Frisch atomic partitioning. A numerically efficient scheme for evaluating the fragment excitation energy is derived employing a resolution of the identity to preserve standard one-and two-electron integrals in the final expressions. The utility of this partitioning approach is demonstrated by examining several excited states of two bichromophoric compounds: 9−((1−naphthyl)−methyl)−anthracene and 4−((2−naphthyl)−methyl)−benzaldehyde. The LOPM is found to provide nontrivial insights into the nature of electronic energy localization that are not accessible using simple density difference analysis.

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

Cited by 2 publications

References 17 publications

Vibronic Effects on Rates of Excitation Energy Transfer and Their Temperature Dependence

Vibronic Effects on Rates of Excitation Energy Transfer and Their Temperature Dependence

Localized operator partitioning method for electronic excitation energies in the time-dependent density functional formalism

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