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

Emil Vinas Boström, Miroslav Hopjan, Alexey Kartsev, Claudio Verdozzi, Carl-Olof Almbladh

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskriftPeer review


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.

Antal sidor10
TidskriftJournal of Physics: Conference Series
StatusPublished - 2016 apr. 12
Evenemang6th Interdisciplinary Conference on Progress in Non-Equilibrium Green's Functions, PNGF 2015 - Lund, Sverige
Varaktighet: 2015 aug. 172015 aug. 21

Ämnesklassifikation (UKÄ)

  • Den kondenserade materiens fysik


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