The transfer of energy between electrons and ions in solids

Abstract

In this review we consider those processes in condensed matter that involve the irreversible flow of energy between electrons and nuclei that follows from a system being taken out of equilibrium. We survey some of the more important experimental phenomena associated with these processes, followed by a number of theoretical techniques for studying them. The techniques considered are those that can be applied to systems containing many non-equivalent atoms. They include both perturbative approaches (Fermi's Golden Rule, and non-equilibrium Green's functions) and molecular dynamics based (the Ehrenfest approximation, surface hopping, semi-classical gaussian wavefunction methods and correlated electron-ion dynamics). These methods are described and characterised, with indications of their relative merits.

LaTeX with IoP style files, 43 pages, 3 figures

References in corpus (25)

• Density functional method for nonequilibrium electron transport
• Measurement of the conductance of a hydrogen molecule
• Phonon effects in molecular transistors: Quantum and classical treatment
• Inelastic electron tunneling spectroscopy in molecular junctions: Peaks and dips
• Methods for molecular dynamics with nonadiabatic transitions
• Onset of dissipation in ballistic atomic wires
• Inelastic scattering and local heating in atomic gold wires
• Theory of local heating in nanoscale conductors
• Modeling inelastic phonon scattering in atomic- and molecular-wire junctions
• The effect of inelastic processes on tunneling
• Semiclassical Approximations in Phase Space with Coherent States
• Electron-vibration interaction in transport through atomic gold wires
• Quantum inelastic conductance through molecular wires
• Coherent electron-phonon coupling and polaron-like transport in molecular wires
• High-bias stability of monatomic chains
• Inelastic current-voltage characteristics of atomic and molecular junctions
• Inelastic effects on the transport properties of alkanethiols
• First-Principles Simulations of Inelastic Electron Tunneling Spectroscopyof Molecular Junctions
• Inelastic tunneling through mesoscopic structures
• Role of heating and current-induced forces in the stability of atomic wires
• Hole spin relaxation in semiconductor quantum dots
• Electronic thermal conductivity of disordered metals
• Electron-nuclear correlations for photo-induced dynamics in molecular dimers
• Vibrational inelastic scattering effects in molecular electronics
• Mechanisms for electron transport in atomic-scale one-dimensional wires: soliton and polaron effects

Cited by in corpus (27)

• Quantum thermal transport in nanostructures
• Exact factorization of the time-dependent electron-nuclear wavefunction
• Inelastic transport theory from first-principles: methodology and applications for nanoscale devices
• Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction
• A modified Ehrenfest formalism for efficient large-scale ab initio molecular dynamics
• Current-induced atomic dynamics, instabilities, and Raman signals: Quasi-classical Langevin equation approach
• Coupled electron and phonon transport in one-dimensional atomic junctions
• Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem
• First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodes
• Electron transfer across a thermal gradient
• The electric current induced heat generation in a strongly interacting quantum dot in the Coulomb blockade regime
• Atomically wired molecular junctions: Connecting a single organic molecule by chains of metal atoms
• Electron transfer at thermally heterogeneous molecule-metal interfaces
• Non-equilibrium electronic structure of interacting single-molecule nanojunctions: vertex corrections and polarization effects for the electron-vibron coupling
• Energy, Momentum and Angular Momentum Transfer Between Electrons and Nuclei
• Effects of electron-phonon interaction on thermal and electrical transport through molecular nano-conductors
• Electron-phonon thermalization in a scalable method for real-time quantum dynamics
• Ehrenfest dynamics is purity non-preserving: a necessary ingredient for decoherence
• Transient heat generation in a quantum dot under a step-like pulse bias
• Robust non-adiabatic molecular dynamics for metals and insulators
• Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods
• Non-adiabatic dynamics of electrons and atoms under non-equilibrium conditions
• Thermally Driven Polaron Transport in Conjugated Polymers
• Ehrenfest statistical dynamics in chemistry: study of decoherence effects
• Non-equilibrium statistical mechanics of classical nuclei interacting with the quantum electron gas
• Generalization of correlated electron-ion dynamics from nonequilibrium Green's functions
• Building bridges: matching density functional theory with experiment