Ab initio current-induced molecular dynamics

Research output: Contribution to journalJournal articleResearchpeer-review

120 Downloads (Pure)


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 semi-classical generalized Langevin equation. We demonstrate how the full anharmonic description of the inter-atomic forces is important in order to understand the current-induced heating and the energy distribution both in frequency and in real space
Original languageEnglish
Article number201406
JournalPhysical Review B (Condensed Matter and Materials Physics)
Issue number20
Publication statusPublished - 2020

Fingerprint Dive into the research topics of 'Ab initio current-induced molecular dynamics'. Together they form a unique fingerprint.

Cite this