Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics
Chemical Physics
2024-01-26 v1
Abstract
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.
Keywords
Cite
@article{arxiv.2303.13787,
title = {Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics},
author = {Xuezhi Bian and Zhen Tao and Yanze Wu and Jonathan Rawlinson and Robert G. Littlejohn and Joseph E. Subotnik},
journal= {arXiv preprint arXiv:2303.13787},
year = {2024}
}