Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: two-photon absorption spectra
An earlier proposed approach to molecular response functions based on the intermediate state representation (ISR) of polarization propagator and algebraic-diagrammatic construction (ADC) approximations is for the first time employed for calculations of nonlinear response properties. The two-photon a...
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| Main Authors: | , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
10 February 2012
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| In: |
The journal of chemical physics
Year: 2012, Volume: 136, Issue: 6 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.3682324 |
| Online Access: | Verlag, Volltext: http://dx.doi.org/10.1063/1.3682324 Verlag, Volltext: http://aip.scitation.org/doi/full/10.1063/1.3682324 
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| Author Notes: | S. Knippenberg, D.R. Rehn, M. Wormit, J.H. Starcke, I.L. Rusakova, A.B. Trofimov, and A. Dreuw |
| Summary: | An earlier proposed approach to molecular response functions based on the intermediate state representation (ISR) of polarization propagator and algebraic-diagrammatic construction (ADC) approximations is for the first time employed for calculations of nonlinear response properties. The two-photon absorption (TPA) spectra are considered. The hierarchy of the first- and second-order ADC/ISR computational schemes, ADC(1), ADC(2), ADC(2)-x, and ADC(3/2), is tested in applications to H2O, HF, and C2H4 (ethylene). The calculated TPA spectra are compared with the results of coupled cluster (CC) models and time-dependent density-functional theory (TDDFT) calculations, using the results of the CC3 model as benchmarks. |
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| Item Description: | Gesehen am 18.12.2017 |
| Physical Description: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.3682324 |