First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order
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 embedd...
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| Main Authors: | , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
24 May 2016
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| In: |
The journal of chemical physics
Year: 2016, Volume: 144, Issue: 20 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4948741 |
| Online Access: | Verlag, Volltext: http://dx.doi.org/10.1063/1.4948741 Verlag, Volltext: http://aip.scitation.org/doi/full/10.1063/1.4948741 
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| Author Notes: | Stefan Prager, Alexander Zech, Francesco Aquilante, Andreas Dreuw, and Tomasz A. Wesolowski |
| Summary: | 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. |
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| Item Description: | Gesehen am 06.12.2017 |
| Physical Description: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4948741 |