Correlated electron-ion dynamics - Scientific Highlight of the Month (April)

TCHAVDAR N. TODOROV; C. G. SANCHEZ; D. R. BOWLER; ANDREW P. HORSFIELD

Psi-k Newsletter

Psi-k: Euro-Network for Electronic Structure Calculations

Año: 2005 p. 69 - 91

Correlated Electron-Ion Dynamics (CEID) is an extension of molecular dynamics that allows us to introduce in a correct manner the exchange of energy between electrons and ions. The formalism is based on a systematic approximation (Small Amplitude Moment Ex- pansion - SAME). This formalism is introduced, including modifications to account for open boundaries, its structure analysed, and some results given (the heating of an ion by current carrying electrons, and inelastic I-V spectroscopy). The computer code that implements the closed system version of the formalism (Dinamo) is described. We close with some thoughts about the future prospects of this approach.