The transfer of energy between electrons and ions in solids

A. P. HORSFIELD; D. R. BOWLER; H. NESS; C. G. SÁNCHEZ; T. N. TODOROV; A. J. FISHER

Reports on Progress in Physics

Institute of Physics

Año: 2006 vol. 69 p. 1195 - 1234

0034-4885

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 characterized, with indications of their relative merits.