Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics
arXiv:2303.13787 · doi:10.1103/PhysRevB.108.L220304
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.
References in corpus (24)
- Exact factorization of the time-dependent electron-nuclear wavefunction
- Valley contrasting chiral phonons in monolayer hexagonal lattices
- Topological Nature of the Phonon Hall Effect
- Geometry and non-adiabatic response in quantum and classical systems
- Angular Momentum of Phonons and Einstein-de Haas Effect
- Methods for molecular dynamics with nonadiabatic transitions
- Berry Curvature and Phonon Hall Effect
- Angular momentum in spin-phonon processes
- Molecular geometric phase from the exact electron-nuclear factorization
- Anomalous phonon lifetime shortening in paramagnetic CrN caused by magneto-lattice coupling: A combined spin and ab initio molecular dynamics study
- Berry phase of phonons and thermal Hall effect in nonmagnetic insulators
- Chiral Phonon Induced Spin-Polarization
- Activation and Protonation of Dinitrogen at the FeMo-Cofactor of Nitrogenase
- Lattice dynamics with molecular Berry curvature: chiral optical phonons
- Spin Polarization through A Molecular Junction Based on Nuclear Berry Curvature Effects
- Ab-Initio Molecular Dynamics with Screened Lorentz Forces. Part I. Calculation and Atomic Charge Interpretation of Berry Curvature
- Energy, Momentum and Angular Momentum Transfer Between Electrons and Nuclei
- Analytic Calculation of the Berry Curvature and Diagonal Born-Oppenheimer Correction for Molecular Systems in Uniform Magnetic Fields
- Path integral formulation for quantum nonadiabatic dynamics and the mixed quantum-classical limit
- Intrinsic vibrational angular momentum from non-adiabatic effects in non-collinear magnetic molecules
- Modeling Spin-Dependent Nonadiabatic Dynamics with Electronic Degeneracy: A Phase-Space Surface-Hopping Method
- Representation and Conservation of Angular Momentum in the Born-Oppenheimer Theory of Polyatomic Molecules
- Quantum Dynamics with Electronic Friction
- On the Meaning of Berry Force For Unrestricted Systems Treated With Mean-Field Electronic Structure