A P Horsfield et al 2006 Rep. Prog. Phys. 69 1195 doi:10.1088/0034-4885/69/4/R05
A P Horsfield1, D R Bowler1,2, H Ness3, C G Sánchez4, T N Todorov5 and A J Fisher1,2
Show affiliationsIn 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.
73.20.At Surface states, band structure, electron density of states
71.15.Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations
Issue 4 (April 2006)
Received 6 January 2006
Published 15 March 2006
A P Horsfield et al 2006 Rep. Prog. Phys. 69 1195
Stephen D Clow et al 2009 New J. Phys. 11 115007
G I Gomero et al 2001 Class. Quantum Grav. 18 L145
Bailey C Hsu and Jean-François S Van Huele 2009 J. Phys. A: Math. Theor. 42 475304
F. de Felice et al. 2004 ApJ 607 580
Amanda M Schrand et al 2008 Nanotechnology 19 235104
K G McClements and R J McKay 2009 Plasma Phys. Control. Fusion 51 115009
M Moshinsky and Yu F Smirnov 1997 J. Phys. A: Math. Gen. 30 5591
Hua Jin et al 2002 Phys. Med. Biol. 47 4345
Igor M Kulić et al 2005 J. Phys.: Condens. Matter 17 S3965