Nonequilibrium Green's functions and atom-surface dynamics: Simple views from a simple model system

Research output: Contribution to journalArticle

Abstract

We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and within different levels of approximation. Specifically i) the full exact quantum mechanical solution for electron and nuclear degrees of freedom is used to benchmark ii) the Ehrenfest approximation (EA) for the nuclei, with the electron dynamics still treated exactly. Then, using the EA, electronic correlations are treated with NEGF within iii) 2nd Born and with iv) a recently introduced hybrid scheme, which mixes 2nd Born self-energies with non-perturbative, local exchange- correlation potentials of Density Functional Theory (DFT). Finally, the effect of a semi-infinite substrate is considered: we observe that a macroscopic number of de-excitation channels can hinder desorption. While very preliminary in character and based on a simple and rather specific model system, our results clearly illustrate the large potential of NEGF to investigate atomic desorption, and more generally, the non equilibrium dynamics of material surfaces subject to ultrafast laser fields.

Details

Authors
Organisations
External organisations
  • Tomsk State University
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Condensed Matter Physics
Original languageEnglish
Article number012007
Number of pages10
JournalJournal of Physics, Conference Series
Volume696
Issue number1
Publication statusPublished - 2016 Apr 12
Publication categoryResearch
Peer-reviewedYes
Event6th Interdisciplinary Conference on Progress in Non-Equilibrium Green's Functions, PNGF 2015 - Lund, Sweden
Duration: 2015 Aug 172015 Aug 21