Multireference Perturbation Theories Based on the Dyall Hamiltonian
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arXiv
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866917839168864256 |
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| author | Sokolov, Alexander Yu. |
| author_facet | Sokolov, Alexander Yu. |
| contents | The concept of Dyall zeroth-order Hamiltonian [Dyall, K. G. J. Chem. Phys., 102, 4909-4918 (1995)] has been instrumental in the development of intruder- and parameter-free multireference perturbation theories for the efficient treatment of static and dynamic correlation in molecular systems. In this review, we discuss two theoretical approaches based on the Dyall Hamiltonian: (i) N-electron valence perturbation theory and (ii) multireference algebraic diagrammatic construction theory. We briefly cover the technical aspects behind these theories and discuss their relationship. We conclude with a short description of alternative approaches based on the Dyall Hamiltonian, a summary, and an outlook on future developments. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_11262 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Multireference Perturbation Theories Based on the Dyall Hamiltonian Sokolov, Alexander Yu. Chemical Physics The concept of Dyall zeroth-order Hamiltonian [Dyall, K. G. J. Chem. Phys., 102, 4909-4918 (1995)] has been instrumental in the development of intruder- and parameter-free multireference perturbation theories for the efficient treatment of static and dynamic correlation in molecular systems. In this review, we discuss two theoretical approaches based on the Dyall Hamiltonian: (i) N-electron valence perturbation theory and (ii) multireference algebraic diagrammatic construction theory. We briefly cover the technical aspects behind these theories and discuss their relationship. We conclude with a short description of alternative approaches based on the Dyall Hamiltonian, a summary, and an outlook on future developments. |
| title | Multireference Perturbation Theories Based on the Dyall Hamiltonian |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2401.11262 |