An efficient and exact reformulation of fourth-order algebraic diagrammatic construction schemes
We present an exact reformulation of the fourth-order algebraic diagrammatic construction (ADC) schemes for electronically excited, electron-detached, and electron-attached states: EE-ADC(4) and non-Dyson IP/EA-ADC(4). By exploiting the diagonal structure of the highest-excitation-class block of the...
Guardado en:
| Autores principales: | , , , |
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| Formato: | Article (Journal) Editorial |
| Lenguaje: | inglés |
| Publicado: |
May 12 2026
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| In: |
The journal of chemical physics
Year: 2026, Volumen: 164, Número: 18, Pages: 1-6 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0327584 |
| Acceso en línea: | Verlag, kostenfrei, Volltext: https://doi.org/10.1063/5.0327584
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| Notas de Autor: | Adrian J. Muller, Jonas Leitner, Dirk R. Rehn, and Andreas Dreuw |
| Sumario: | We present an exact reformulation of the fourth-order algebraic diagrammatic construction (ADC) schemes for electronically excited, electron-detached, and electron-attached states: EE-ADC(4) and non-Dyson IP/EA-ADC(4). By exploiting the diagonal structure of the highest-excitation-class block of the ADC matrix, these configurations are treated implicitly, reducing the full ADC(4) eigenvalue problem to the lower-excitation classes. This yields a nonlinear effective Hamiltonian with substantially reduced dimensionality and memory requirements. Benchmarks against conventional implementations demonstrate faster convergence and a reduced memory footprint for a given target state. Applications to benzene in a triple-zeta basis, including the computation of the lowest vertical excitation energy, ionization potential, and electron affinity, illustrate the extended applicability of the ADC(4) methods. |
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| Notas: | Gesehen am 26.06.2026 |
| Descripción Física: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0327584 |