First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order

• Verfasst von: Prager, Stefan [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order
• Verf.angabe: Stefan Prager, Alexander Zech, Francesco Aquilante, Andreas Dreuw, and Tomasz A. Wesolowski
• Fussnoten: Gesehen am 06.12.2017
• Titel Quelle: Enthalten in: The journal of chemical physics
• Jahr Quelle: 2016
• Band/Heft Quelle: 144(2016,20) Artikelnummer 204103, 14 Seiten
• ISSN Quelle: 1089-7690
• DOI: doi:10.1063/1.4948741
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1566113067

Abstract

The combination of Frozen Density Embedding Theory (FDET) and the Algebraic Diagrammatic Construction (ADC) scheme for the polarization propagator for describing environmental effects on electronically excited states is presented. Two different ways of interfacing and expressing the so-called embedding operator are introduced. The resulting excited states are compared with supermolecular calculations of the total system at the ADC(2) level of theory. Molecular test systems were chosen to investigate molecule-environment interactions of varying strength from dispersion interaction up to multiple hydrogen bonds. The overall difference between the supermolecular and the FDE-ADC calculations in excitation energies is lower than 0.09 eV (max) and 0.032 eV in average, which is well below the intrinsic error of the ADC(2) method itself.