A reduced-cost third-order algebraic diagrammatic construction based on state-specific frozen natural orbitals: Application to the electron-attachment problem
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866915855637413888 |
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| author | Mukhopadhyay, Tamoghna Majee, Kamal Dutta, Achintya Kumar |
| author_facet | Mukhopadhyay, Tamoghna Majee, Kamal Dutta, Achintya Kumar |
| contents | We have developed a reduced-cost non-Dyson third-order algebraic diagrammatic construction theory for the electron-attachment problem based on state-specific frozen natural orbitals. Density fitting and truncated natural auxiliary functions were employed to enhance computational efficiency. The use of state-specific frozen natural orbitals significantly decreases the virtual space and provides a notable speedup over the conventional EA-ADC(3) method with a systematically controllable accuracy. A perturbative correction for the truncated natural orbitals significantly reduces the error in the calculated electron affinity values. The method also shows sufficient accuracy in the case of non-valence correlation-bound anions, where the local approximation-based methods fail. The efficiency of the method is demonstrated by performing an EA-ADC(3) calculation with more than 1300 basis functions. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2511_05897 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A reduced-cost third-order algebraic diagrammatic construction based on state-specific frozen natural orbitals: Application to the electron-attachment problem Mukhopadhyay, Tamoghna Majee, Kamal Dutta, Achintya Kumar Chemical Physics We have developed a reduced-cost non-Dyson third-order algebraic diagrammatic construction theory for the electron-attachment problem based on state-specific frozen natural orbitals. Density fitting and truncated natural auxiliary functions were employed to enhance computational efficiency. The use of state-specific frozen natural orbitals significantly decreases the virtual space and provides a notable speedup over the conventional EA-ADC(3) method with a systematically controllable accuracy. A perturbative correction for the truncated natural orbitals significantly reduces the error in the calculated electron affinity values. The method also shows sufficient accuracy in the case of non-valence correlation-bound anions, where the local approximation-based methods fail. The efficiency of the method is demonstrated by performing an EA-ADC(3) calculation with more than 1300 basis functions. |
| title | A reduced-cost third-order algebraic diagrammatic construction based on state-specific frozen natural orbitals: Application to the electron-attachment problem |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2511.05897 |