The transfer of energy between electrons and ions in solids

A. P. HORSFIELD; D. R. BOWLER; H. NESS; C. G. SANCHEZ; 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 irreversibleflow of energy between electrons and nuclei that follows from a system being taken out ofequilibrium. We survey some of the more important experimental phenomena associatedwith 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 nonequivalentatoms. They include both perturbative approaches (Fermi’s Golden Rule and nonequilibriumGreen’s functions) and molecular dynamics based (the Ehrenfest approximation,surface hopping, semi-classical Gaussian wavefunction methods and correlated electron–iondynamics). These methods are described and characterized, with indications of their relativemerits.