title: First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order.
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.
authors.affiliation: Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany.
authors.forename: Stefan
authors.initials: S
authors.lastname: Prager
authors.affiliation: Dèpartement de Chimie Physique, Université de Genève, 30 Quai Ernest-Ansermet, 1211 Genève 4, Switzerland.
authors.forename: Alexander
authors.initials: A
authors.lastname: Zech
authors.affiliation: Dipartimento di Chimica "G. Ciamician," Università di Bologna, Via Selmi 2, 40126 Bologna, Italy.
authors.forename: Francesco
authors.initials: F
authors.lastname: Aquilante
authors.affiliation: Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany.
authors.forename: Andreas
authors.initials: A
authors.lastname: Dreuw
authors.affiliation: Dèpartement de Chimie Physique, Université de Genève, 30 Quai Ernest-Ansermet, 1211 Genève 4, Switzerland.
authors.forename: Tomasz A
authors.initials: TA
authors.lastname: Wesolowski
mesh_terms: D004583:Electrons; D004777:Environment; D006860:Hydrogen Bonding; D008956:Models, Chemical; D011789:Quantum Theory