Relativistic Two-Electron Contributions within Exact Two-Component Theory
Fuente:
arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| Soggetti: | |
| Accesso online: | |
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| _version_ | 1866915262583799808 |
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| author | Wang, Xubo Zhang, Chaoqun Liu, Junzi Cheng, Lan |
| author_facet | Wang, Xubo Zhang, Chaoqun Liu, Junzi Cheng, Lan |
| contents | The development of relativistic exact two-component (X2C) theory is briefly reviewed, with an emphasis on cost-effective treatments of relativistic two-electron contributions by means of model potential (MP) techniques and closely related atomic mean-field (AMF) approaches. The correct MP or AMF contribution to the electronic energy is elucidated. The performance of one-center approximations to relativistic two-electron contributions is carefully assessed using benchmark calculations of molecular properties. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_19479 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Relativistic Two-Electron Contributions within Exact Two-Component Theory Wang, Xubo Zhang, Chaoqun Liu, Junzi Cheng, Lan Chemical Physics The development of relativistic exact two-component (X2C) theory is briefly reviewed, with an emphasis on cost-effective treatments of relativistic two-electron contributions by means of model potential (MP) techniques and closely related atomic mean-field (AMF) approaches. The correct MP or AMF contribution to the electronic energy is elucidated. The performance of one-center approximations to relativistic two-electron contributions is carefully assessed using benchmark calculations of molecular properties. |
| title | Relativistic Two-Electron Contributions within Exact Two-Component Theory |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2504.19479 |