Total angular momentum conservation in ab initio Born-Oppenheimer molecular dynamics
Total angular momentum conservation in ab initio Born-Oppenheimer molecular dynamics
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DOI：
10.1103/physrevb.108.l220304
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发表时间：
2023-03
影响因子：
3.7
通讯作者：
Xuezhi Bian;Z. Tao;Yanze Wu;J. Rawlinson;R. Littlejohn;Joseph E. Subotnik
中科院分区：
文献类型：
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作者：
Xuezhi Bian;Z. Tao;Yanze Wu;J. Rawlinson;R. Littlejohn;Joseph E. Subotnik
我们证明了解析和数值计算，一个分子系统进行绝热Born-Oppenheimer动力学的总角动量是保守的，只有当赝磁Berry力被考虑在内。这一发现揭示了具有自旋-轨道耦合的分子系统的Berry力的性质，并强调了从头算Born-Oppenheimer分子动力学模拟如何成功地捕获由电子相互作用调制的自旋和核自由度的纠缠。
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.