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Complex excited state polarizabilities in the ADC/ISR framework
Stockholm University, Faculty of Science, Department of Physics. Ruprecht-Karls University, Germany.
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Number of Authors: 52020 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 153, no 7, article id 074112Article in journal (Refereed) Published
Abstract [en]

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 C-6 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.

Place, publisher, year, edition, pages
2020. Vol. 153, no 7, article id 074112
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Chemical Sciences
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URN: urn:nbn:se:su:diva-185320DOI: 10.1063/5.0012120ISI: 000564110000001PubMedID: 32828100Scopus ID: 2-s2.0-85089794878OAI: oai:DiVA.org:su-185320DiVA, id: diva2:1506648
Available from: 2020-12-03 Created: 2020-12-03 Last updated: 2022-11-07Bibliographically approved

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Fransson, Thomas

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