Correlated electron-ion dynamics with open boundaries:: formalism

被引:13
作者
Bowler, DR
Horsfield, AP
Sánchez, CG
Todorov, TN
机构
[1] ICYS, NIMS, Tsukuba, Ibaraki 3050044, Japan
[2] UCL, Dept Phys & Astron, London WC1E 6BT, England
[3] Queens Univ Belfast, Sch Math & Phys, Belfast BT7 1NN, Antrim, North Ireland
关键词
D O I
10.1088/0953-8984/17/25/024
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
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.
引用
收藏
页码:3985 / 3995
页数:11
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