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

• Verfasst von: Dempwolff, Adrian [VerfasserIn]
• Verfasst von: Schneider, Matthias [VerfasserIn]
• Verfasst von: Hodecker, Manuel [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules
• Verf.angabe: Adrian L. Dempwolff, Matthias Schneider, Manuel Hodecker, and Andreas Dreuw
• E-Jahr: 2019
• Jahr: 13 February 2019
• Umfang: 10 S.
• Fussnoten: Gesehen am 30.07.2019
• Titel Quelle: Enthalten in: The journal of chemical physics
• Ort Quelle: Melville, NY : American Institute of Physics, 1933
• Jahr Quelle: 2019
• Band/Heft Quelle: 150(2019,6) Artikel-Nummer 064108, 10 Seiten
• ISSN Quelle: 1089-7690
• DOI: doi:10.1063/1.5081674
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1670255506

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.