Magnetic Optical Rotation from Real-Time Simulations in Finite Magnetic Fields
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arXiv
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| Autori principali: | , , , , , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2023
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| _version_ | 1866911990988931072 |
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| author | Ofstad, Benedicte Sverdrup Wibowo-Teale, Meilani Kristiansen, Håkon Emil Aurbakken, Einar Kitsaras, Marios Petros Schøyen, Øyvind Sigmundson Hauge, Eirill Kvaal, Simen Stopkowicz, Stella Wibowo-Teale, Andrew M. Pedersen, Thomas Bondo |
| author_facet | Ofstad, Benedicte Sverdrup Wibowo-Teale, Meilani Kristiansen, Håkon Emil Aurbakken, Einar Kitsaras, Marios Petros Schøyen, Øyvind Sigmundson Hauge, Eirill Kvaal, Simen Stopkowicz, Stella Wibowo-Teale, Andrew M. Pedersen, Thomas Bondo |
| contents | We present a numerical approach to magnetic optical rotation based on real-time time-dependent electronic-structure theory. Not relying on perturbation expansions in the magnetic-field strength, the formulation allows us to test the range of validity of the linear relation between the rotation angle per unit path length and the magnetic-field strength that was established empirically by Verdet 160 years ago. Results obtained from time-dependent coupled-cluster and time-dependent current density-functional theory are presented for the closed-shell molecules H2, HF, and CO in magnetic fields up to 55 kT at standard temperature and pressure conditions. We find that Verdet's linearity remains valid up to roughly 10-20 kT, above which significant deviations from linearity are observed. Among the three current density-functional approximations tested in this work, the current-dependent Tao-Perdew-Staroverov-Scuseria hybrid functional performs the best in comparison with time-dependent coupled-cluster singles and doubles results for the magnetic optical rotation. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2308_06003 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Magnetic Optical Rotation from Real-Time Simulations in Finite Magnetic Fields Ofstad, Benedicte Sverdrup Wibowo-Teale, Meilani Kristiansen, Håkon Emil Aurbakken, Einar Kitsaras, Marios Petros Schøyen, Øyvind Sigmundson Hauge, Eirill Kvaal, Simen Stopkowicz, Stella Wibowo-Teale, Andrew M. Pedersen, Thomas Bondo Chemical Physics We present a numerical approach to magnetic optical rotation based on real-time time-dependent electronic-structure theory. Not relying on perturbation expansions in the magnetic-field strength, the formulation allows us to test the range of validity of the linear relation between the rotation angle per unit path length and the magnetic-field strength that was established empirically by Verdet 160 years ago. Results obtained from time-dependent coupled-cluster and time-dependent current density-functional theory are presented for the closed-shell molecules H2, HF, and CO in magnetic fields up to 55 kT at standard temperature and pressure conditions. We find that Verdet's linearity remains valid up to roughly 10-20 kT, above which significant deviations from linearity are observed. Among the three current density-functional approximations tested in this work, the current-dependent Tao-Perdew-Staroverov-Scuseria hybrid functional performs the best in comparison with time-dependent coupled-cluster singles and doubles results for the magnetic optical rotation. |
| title | Magnetic Optical Rotation from Real-Time Simulations in Finite Magnetic Fields |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2308.06003 |