Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics
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arXiv
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| Main Authors: | , , , , , |
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| Format: | Preprint |
| Published: |
2023
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| _version_ | 1866910307092267008 |
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| author | Bian, Xuezhi Tao, Zhen Wu, Yanze Rawlinson, Jonathan Littlejohn, Robert G. Subotnik, Joseph E. |
| author_facet | Bian, Xuezhi Tao, Zhen Wu, Yanze Rawlinson, Jonathan Littlejohn, Robert G. Subotnik, Joseph E. |
| contents | We prove both analytically and numerically that the total angular momentum of a molecular system undergoing adiabatic Born-Oppenheimer dynamics is conserved only when pseudo-magnetic Berry forces are taken into account. This finding sheds light on the nature of Berry forces for molecular systems with spin-orbit coupling and highlights how ab initio Born-Oppenheimer molecular dynamics simulations can successfully capture the entanglement of spin and nuclear degrees of freedom as modulated by electronic interactions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2303_13787 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics Bian, Xuezhi Tao, Zhen Wu, Yanze Rawlinson, Jonathan Littlejohn, Robert G. Subotnik, Joseph E. Chemical Physics We prove both analytically and numerically that the total angular momentum of a molecular system undergoing adiabatic Born-Oppenheimer dynamics is conserved only when pseudo-magnetic Berry forces are taken into account. This finding sheds light on the nature of Berry forces for molecular systems with spin-orbit coupling and highlights how ab initio Born-Oppenheimer molecular dynamics simulations can successfully capture the entanglement of spin and nuclear degrees of freedom as modulated by electronic interactions. |
| title | Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2303.13787 |