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Implementation and application of the frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator up to third order

Implementation, benchmarking, and representative applications of the new FDE-ADC(3) method for describing environmental effects on excited states as a combination of frozen density embedding (FDE) and the algebraic-diagrammatic construction scheme for the polarization propagator of third order (ADC(...

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Bibliographic Details
Main Authors: Prager, Stefan (Author) , Dreuw, Andreas (Author)
Format: Article (Journal)
Language:English
Published: September 1, 2017
In: Journal of chemical theory and computation
Year: 2017, Volume: 13, Issue: 10, Pages: 4711-4725
ISSN:1549-9626
DOI:10.1021/acs.jctc.7b00461
Online Access:Verlag, Volltext: http://dx.doi.org/10.1021/acs.jctc.7b00461
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Author Notes:Stefan Prager, Alexander Zech, Tomasz A. Wesolowski, and Andreas Dreuw
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Summary:Implementation, benchmarking, and representative applications of the new FDE-ADC(3) method for describing environmental effects on excited states as a combination of frozen density embedding (FDE) and the algebraic-diagrammatic construction scheme for the polarization propagator of third order (ADC(3)) are presented. Results of FDE-ADC(3) calculations are validated with respect to supersystem calculations on test systems with varying molecule-environment interaction strengths from dispersion up to multiple hydrogen bonds. The overall deviation compared to the supersystem calculations is as small as 0.029 eV for excitation energies, which is even smaller than the intrinsic error of ADC(3). The dependence of the accuracy on the choice of method and functional for the calculation of the environment and the nonelectrostatic part of the system-environment interaction is evaluated. In three representative examples, the FDE-ADC method is applied to investigate larger systems and to analyze excited state properties using visualization of embedded densities and orbitals.
Item Description:Gesehen am 13.12.2017
Physical Description:Online Resource
ISSN:1549-9626
DOI:10.1021/acs.jctc.7b00461

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