Complex excited state polarizabilities in the ADC/ISR framework
We present the derivation and implementation of complex, frequency-dependent polarizabilities for excited states using the algebraic-diagrammatic construction for the polarization propagator (ADC) and its intermediate state representation. Based on the complex polarizability, we evaluate C6 dispersi...
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| Autores principales: | , , , , |
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| Formato: | Article (Journal) |
| Lenguaje: | inglés |
| Publicado: |
21 August 2020
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| In: |
The journal of chemical physics
Year: 2020, Volumen: 153, Número: 7 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0012120 |
| Acceso en línea: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0012120 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/5.0012120 
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| Notas de Autor: | Maximilian Scheurer, Thomas Fransson, Patrick Norman, Andreas Dreuw, and Dirk R. Rehn |
| Sumario: | We present the derivation and implementation of complex, frequency-dependent polarizabilities for excited states using the algebraic-diagrammatic construction for the polarization propagator (ADC) and its intermediate state representation. Based on the complex polarizability, we evaluate C6 dispersion coefficients for excited states. The methodology is implemented up to third order in perturbation theory in the Python-driven adcc toolkit for the development and application of ADC methods. We exemplify the approach using illustrative model systems and compare it to results from other ab initio methods and from experiments. |
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| Notas: | Gesehen am 08.10.2020 |
| Descripción Física: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0012120 |