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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
Publisher, publication year, extent ...
- American Institute of Physics (AIP),2020
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:kth-281502
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-281502URI
- https://doi.org/10.1063/5.0012120DOI
- https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-185320URI
Supplementary language notes
- Language:English
- Summary in:English
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Notes
- QC 20201019
- 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.
Subject headings and genre
- NATURVETENSKAP Kemi Teoretisk kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Theoretical Chemistry hsv//eng
- NATURVETENSKAP Kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences hsv//eng
Added entries (persons, corporate bodies, meetings, titles ...)
- Fransson, ThomasStockholms universitet,Fysikum,Ruprecht-Karls University, Germany(Swepub:su)thfr4731 (author)
- Norman, PatrickKTH,Teoretisk kemi och biologi(Swepub:kth)u1c4e2k0 (author)
- Dreuw, AndreasRuprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany. (author)
- Rehn, Dirk R.Ruprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany. (author)
- Ruprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany.Fysikum (creator_code:org_t)
Related titles
- In:Journal of Chemical Physics: American Institute of Physics (AIP)153:70021-96061089-7690
Internet link
- https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c74b64bdbb8976f6a395af/original/complex-excited-state-polarizabilities-in-the-adc-isr-framework.pdf
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-281502
- https://doi.org/10.1063/5.0012120
- https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-185320
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