Total angular momentum conservation in <i>ab initio</i> Born-Oppenheimer molecular dynamics
Xuezhi Bian, Zhen Tao, Yanze Wu, Jonathan Rawlinson, Robert G. Littlejohn, Joseph E. Subotnik
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 pseudomagnetic 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 in the adiabatic limit.
Topics & Concepts
Born–Oppenheimer approximationPhysicsAngular momentumAdiabatic processGeometric phaseTotal angular momentum quantum numberAb initioMomentum (technical analysis)Degrees of freedom (physics and chemistry)Spin (aerodynamics)Quantum entanglementCoupling (piping)Classical mechanicsMolecular dynamicsQuantum mechanicsQuantumMoleculeMaterials scienceThermodynamicsMetallurgyFinanceEconomicsAdvanced NMR Techniques and ApplicationsQuantum, superfluid, helium dynamicsAdvanced Chemical Physics Studies