Energy, Momentum and Angular Momentum Transfer Between Electrons and Nuclei

Abstract

The recently developed exact factorization approach condenses all electronic effects on the nuclear subsystem into scalar and vector potentials that appear in an effective time dependent Schrödinger equation. Starting from this equation, we derive subsystem Ehrenfest identities characterizing the energy, momentum and angular momentum transfer between electrons and nuclei. An effective electromagnetic force operator induced by the electromagnetic field corresponding to the effective scalar and vector potentials appears in all three identities. The effective magnetic field has two components that can be identified with the Berry curvature calculated with (a) different cartesian coordinates of the same nucleus and (b) arbitrary cartesian coordinates of two different nuclei. (a) has a classical interpretation as the induced magnetic field felt by the nucleus, while (b) has no classical analog. Subsystem Ehrenfest identities are ideally suited for quantifying energy transfer in electron-phonon systems. With two explicit examples we demonstrate the usefulness of the new identities.

References in corpus (10)

• Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation
• The exact forces on classical nuclei in non-adiabatic charge transfer
• The transfer of energy between electrons and ions in solids
• Tracking the Ultrafast Non-Equilibrium Energy Flow between Electronic and Lattice Degrees of Freedom in Crystalline Nickel
• Classical nuclear motion coupled to electronic non-adiabatic transitions
• Current-induced forces: a simple derivation
• Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF
• Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green's functions
• Exact factorization-based density functional theory of electron-phonon systems
• Electron corrected Lorentz forces in solids and molecules in magnetic field

Cited by in corpus (7)

• Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics
• Quantum Dynamics with Electronic Friction
• Exact factorization of the many-body Green's function theory of electrons and nuclei
• Geometric energy transfer in two-component systems
• Influence of coherent vibronic excitation on the high harmonics generation of diatomic molecules
• Description of molecular chirality and its analysis with high harmonic generation
• Electronic decoherence along a single nuclear trajectory