Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules

Adrian L Dempwolff; Matthias Schneider; Manuel Hodecker; Andreas Dreuw

doi:10.1063/1.5081674

Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules

J Chem Phys. 2019 Feb 14;150(6):064108. doi: 10.1063/1.5081674.

Authors

Adrian L Dempwolff¹, Matthias Schneider¹, Manuel Hodecker¹, Andreas Dreuw¹

Affiliation

¹ Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, D-69120 Heidelberg, Germany.

PMID: 30769986
DOI: 10.1063/1.5081674

Abstract

A novel efficient implementation of the non-Dyson algebraic diagrammatic construction (ADC) scheme of the (N - 1)-part of the electron propagator up to third order of perturbation theory is presented. Due to the underlying spin-orbital formulation, for the first time, the computation of ionization potentials of open-shell radicals is thus possible via non-Dyson ADC schemes. Thorough evaluation of the accuracy, applicability, and capabilities of the new method reveals a mean error of 0.15 eV for closed- as well as open-shell atoms and molecules.