Efficient implementation of the non-Dyson third-order algebraic diagrammatic construction approximation for the electron propagator for closed- and open-shell molecules
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 p...
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| Hauptverfasser: | , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
13 February 2019
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| In: |
The journal of chemical physics
Year: 2019, Jahrgang: 150, Heft: 6 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.5081674 |
| Online-Zugang: | Verlag, Volltext: https://doi.org/10.1063/1.5081674 Verlag, Volltext: https://aip.scitation.org/doi/10.1063/1.5081674 
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| Verfasserangaben: | Adrian L. Dempwolff, Matthias Schneider, Manuel Hodecker, and Andreas Dreuw |
| Zusammenfassung: | 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. |
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| Beschreibung: | Gesehen am 30.07.2019 |
| Beschreibung: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.5081674 |