Correlated electron–ion dynamics with open boundaries: formalism

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

JOURNAL OF PHYSICS CONDENSED MATTER

Institute of Physics

Año: 2005 vol. 17 p. 3985 - 3995

0953-8984

We extend a new formalism, which allows correlated electron–ion dynamics to be applied to the problem of open boundary conditions. We implement this at the first moment level (allowing heating of ions by electrons) and observe the expected cooling in the classical part of the ionic kinetic energy and current-induced heating in the quantum contribution. The formalism for open boundaries should be easily extended to higher moments of the correlated electron–ion fluctuations. (Índice de impacto: 2.049 segun edicion 2004 del Journal Scitation Reports Science Edition de  ISI Thompson Sientific)