Relativistic Complete Active Space Self-consistent-Field Method with a Hierarchy of Exact Two-Component Hamiltonians
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2026
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| _version_ | 1866911473999020032 |
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| author | Wang, Xubo Wang, Sen Wu, Yixuan Cheng, Lan |
| author_facet | Wang, Xubo Wang, Sen Wu, Yixuan Cheng, Lan |
| contents | The development of a novel exact two-component (X2C) scheme with the inclusion of the picture-change correction for the fluctuation potential, the X2Ccorr scheme, is reported, hereby establishing a hierarchy of X2C schemes with systematic improvement for the treatments of relativistic two-electron contributions. Using benchmark X2C complete active space self-consistent-field (CASSCF) calculations for zero-field splittings in chalcogen diatomics, the contributions of two-electron spin-orbit coupling, electron spin-spin coupling, and quantum electrodynamics are carefully analyzed. The capability of the new Cholesky decomposition-based implementation for relativistic two-component CASSCF method using super-configuration-interaction algorithms is further demonstrated with calculations for the low-lying electronic states of neodymium aqua-ions with up to the second coordination shells. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_24236 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Relativistic Complete Active Space Self-consistent-Field Method with a Hierarchy of Exact Two-Component Hamiltonians Wang, Xubo Wang, Sen Wu, Yixuan Cheng, Lan Chemical Physics The development of a novel exact two-component (X2C) scheme with the inclusion of the picture-change correction for the fluctuation potential, the X2Ccorr scheme, is reported, hereby establishing a hierarchy of X2C schemes with systematic improvement for the treatments of relativistic two-electron contributions. Using benchmark X2C complete active space self-consistent-field (CASSCF) calculations for zero-field splittings in chalcogen diatomics, the contributions of two-electron spin-orbit coupling, electron spin-spin coupling, and quantum electrodynamics are carefully analyzed. The capability of the new Cholesky decomposition-based implementation for relativistic two-component CASSCF method using super-configuration-interaction algorithms is further demonstrated with calculations for the low-lying electronic states of neodymium aqua-ions with up to the second coordination shells. |
| title | Relativistic Complete Active Space Self-consistent-Field Method with a Hierarchy of Exact Two-Component Hamiltonians |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2602.24236 |