Algebraic diagrammatic construction for the polarisation propagator in combination with effective fragment potentials

Reena Sen; Andreas Dreuw; Shirin Faraji

doi:10.1039/C8CP06527F

Algebraic diagrammatic construction for the polarisation propagator in combination with effective fragment potentials

Reena Sen,^a Andreas Dreuw*^a and Shirin Faraji*^b

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* Corresponding authors

^a Interdisciplinary Center for Scientific Computing, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany
E-mail: dreuw@uni-heidelberg.de

^b Zernike Institute for Advanced Materials, Nijenborgh 4, Groningen 9747 AG, The Netherlands

Abstract

The effective fragment potential (EFP) method for the efficient inclusion of solvation effects is combined with the algebraic diagrammatic construction (ADC) scheme for the second- and third-order polarisation propagator. The accuracy of these newly developed EFP-ADC(2) and EFP-ADC(3) methods is tested with respect to supermolecular ADC calculations for a selected set of small solute·solvent complexes. The EFP model for solvation introduces only marginal errors in the excitation energies and oscillator strengths of singlet as well as triplet states, which are strictly localized on the chromophore, significantly below the intrinsic errors of the parent ADC(2) and ADC(3) methods. It is only when delocalization of electron density on the solvent molecules occurs that the error in the excitation energies increases, a well-known behavior of environment models in general. Overall, EFP-ADC schemes prove to be reliable computational approaches to simulate electronic absorption spectra in solution.

This article is part of the themed collection: Challenges in spectroscopy: accuracy vs interpretation from isolated molecules to condensed phases

Supplementary files

Publication details

The article was received on 19 Oct 2018, accepted on 18 Dec 2018 and first published on 19 Dec 2018

Article type: Paper

DOI: 10.1039/C8CP06527F

Citation: Phys. Chem. Chem. Phys., 2019,21, 3683-3694

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Algebraic diagrammatic construction for the polarisation propagator in combination with effective fragment potentials

R. Sen, A. Dreuw and S. Faraji, Phys. Chem. Chem. Phys., 2019, 21, 3683
DOI: 10.1039/C8CP06527F
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Physical Chemistry Chemical Physics

Algebraic diagrammatic construction for the polarisation propagator in combination with effective fragment potentials

Abstract

Supplementary files

Publication details

Algebraic diagrammatic construction for the polarisation propagator in combination with effective fragment potentials

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