Fourth-order algebraic diagrammatic construction for electron detachment and attachment: the IP- and EA-ADC(4) methods
We present a non-Dyson fourth-order algebraic diagrammatic construction formulation of the electron propagator, featuring the distinct IP- and EA-ADC(4) schemes for the treatment of ionization and electron attachment processes. The algebraic expressions have been derived automatically using the inte...
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| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
12 September 2024
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| In: |
The journal of physical chemistry. A, Molecules, clusters, and aerosols
Year: 2024, Jahrgang: 128, Heft: 36, Pages: 7680-7690 |
| ISSN: | 1520-5215 |
| DOI: | 10.1021/acs.jpca.4c03037 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1021/acs.jpca.4c03037
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| Verfasserangaben: | Jonas Leitner, Adrian L. Dempwolff, and Andreas Dreuw |
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| 245 | 1 | 0 | |a Fourth-order algebraic diagrammatic construction for electron detachment and attachment |b the IP- and EA-ADC(4) methods |c Jonas Leitner, Adrian L. Dempwolff, and Andreas Dreuw |
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| 520 | |a We present a non-Dyson fourth-order algebraic diagrammatic construction formulation of the electron propagator, featuring the distinct IP- and EA-ADC(4) schemes for the treatment of ionization and electron attachment processes. The algebraic expressions have been derived automatically using the intermediate state representation approach and implemented in the Q-Chem quantum-chemical program package. The performance of the novel methods is assessed with respect to high-level reference data for ionization potentials and electron affinities of closed- and open-shell systems. While only minor improvements over the corresponding third-order methods are observed for one-hole ionization and one-particle electron attachment processes from closed-shell systems (MAEIP-ADC(4) = 0.27 eV and MAEEA-ADC(4) = 0.05 eV), a significantly enhanced performance is found in case of open-shell reference states (MAEIP-ADC(4) = 0.11 eV and MAEEA-ADC(4) = 0.02 eV). A particularly appealing feature of the novel methods is their accurate treatment of satellite transitions. For closed-shell reference states, we obtain accuracies of MAEIP-ADC(4) = 0.81 eV and MAEEA-ADC(4) = 0.27 eV, while in case of open-shell reference states, mean absolute errors of MAEIP-ADC(4) = 0.15 eV and MAEEA-ADC(4) = 0.27 eV are found. | ||
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