Nonlinear Response Time-Dependent Density Functional Theory Combined with the Effective Fragment Potential Method

Date
2014-01-01
Authors
Zahariev, Federico
Gordon, Mark
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Altmetrics
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Research Projects
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Chemistry
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Abstract

This work presents an extension of the linear response TDDFT/EFP method to the nonlinear-response regime together with the implementation of nonlinear-response TDDFT/EFP in the quantum-chemistry computer package GAMESS. Included in the new method is the ability to calculate the two-photon absorption cross section and to incorporate solvent effects via the EFP method. The nonlinear-response TDDFT/EFP method is able to make correct qualitative predictions for both gas phase values and aqueous solvent shifts of several important nonlinear properties.

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The following article appeared in Journal of Chemical Physics 140 (2014): 18A523, and may be found at doi:10.1063/1.4867271.

Keywords
Multiphoton processes, Solvents, Polarization, Density functional theory, Polarizability
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