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Electronic Excitations with Subsystem Density Functional Theory

Electronic Excitations with Subsystem Density Functional Theory

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When Feb 06, 2013
from 01:45 pm to 03:15 pm
Speaker Michele Pavanello
Speaker Information Chemistry Department, Rutgers-Newark
Where 1311 HN
Contact Name Neepa Maitra
Contact Email
Contact Phone 212-772-3518
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Abstract:
The subsystem formulation of Density Functional Theory (DFT) is a powerful tool to calculate valence and charge transfer electronic excitations in systems composed of many weakly interacting molecules. The talk has an emphasis on charge transfer excitations and the calculation of couplings between charge transfer states in biological systems. Applications to large systems, such as the photosynthetic reaction center, will be presented. Localized (valence) electronic excitations are also discussed in the framework of linear response subsystem time-dependent DFT. The talk will show that the linear response formalism allows for the evaluation of interactions that arise beyond the local density approximation, such as van der Waals interactions, taking place between the subsystems.

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