Ab initio current-induced molecular dynamics

Article

关键词: DISSIPATION;   

DOI  :  10.1103/PhysRevB.101.201406

来源: SCIE

【 摘 要 】

We extend the ab initio molecular dynamics (AIMD) method based on density functional theory to the nonequilibrium situation where an electronic current is present in the electronic system. The dynamics is treated using the semiclassical generalized Langevin equation. We demonstrate how the full anharmonic description of the interatomic forces is important in order to understand the current-induced heating and the energy distribution both in frequency and in real space.

【 授权许可】

Free