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Complex excited sta...
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Scheurer, MaximilianRuprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany.
(author)
Complex excited state polarizabilities in the ADC/ISR framework
- Article/chapterEnglish2020
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American Institute of Physics (AIP),2020
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LIBRIS-ID:oai:DiVA.org:kth-281502
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-281502URI
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https://doi.org/10.1063/5.0012120DOI
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https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-185320URI
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Language:English
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Summary in:English
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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QC 20201019
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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.
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Fransson, ThomasStockholms universitet,Fysikum,Ruprecht-Karls University, Germany(Swepub:su)thfr4731
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Norman, PatrickKTH,Teoretisk kemi och biologi(Swepub:kth)u1c4e2k0
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Dreuw, AndreasRuprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany.
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Rehn, Dirk R.Ruprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany.
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Ruprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany.Fysikum
(creator_code:org_t)
Related titles
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In:Journal of Chemical Physics: American Institute of Physics (AIP)153:70021-96061089-7690
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