Complex Excited State Polarizabilities in the ADC/ISR Framework

07 May 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


excited states
algebraic-diagrammatic construction
ab-initio methods
response theory
dispersion coefficients
molecular properties
Rapid prototyping

Supplementary weblinks


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