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Complex Excited State Polarizabilities in the ADC/ISR Framework

preprint
revised on 13.05.2020 and posted on 14.05.2020 by Maximilian Scheurer, Thomas Fransson, Patrick Norman, Andreas Dreuw, Dirk R. Rehn

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 (ISR). 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 small model systems and compare it to results from coupled-cluster theory and from experiments.

Funding

GRK 1986:  Complex Scenarios of Light-Control

Deutsche Forschungsgemeinschaft

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GSC 220:  Heidelberg Graduate School of Mathematical and Computational Methods for the Sciences

Deutsche Forschungsgemeinschaft

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X-ray light-matter interactions in an accurate ab initio model

Swedish Research Council

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Understanding Complex Molecular Materials from Interactions with Electromagnetic Radiation

Swedish Research Council

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History

Email Address of Submitting Author

maximilian.scheurer@iwr.uni-heidelberg.de

Institution

Heidelberg University

Country

Germany

ORCID For Submitting Author

0000-0003-0592-3464

Declaration of Conflict of Interest

No conflict of interest.

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