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

Boström, Emil LU ; Hopjan, Miroslav LU ; Kartsev, Alexey LU ; Verdozzi, Claudio LU and Almbladh, Carl-Olof LU (2016) vi international conference on non-equilibrium Green's functions In Journal of Physics: Conference Series 696.
Abstract (Swedish)
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... (More)
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. (Less)
Please use this url to cite or link to this publication:
author
organization
alternative title
Nonequilibrium Green’s functions and atom-surface dynamics: Simple views from a simple model system.
publishing date
type
Chapter in Book/Report/Conference proceeding
publication status
published
subject
in
Journal of Physics: Conference Series
volume
696
pages
10 pages
publisher
IOP Publishing
conference name
vi international conference on non-equilibrium Green's functions
external identifiers
  • Scopus:84964869580
DOI
10.1088/1742-6596/696/1/012007
language
English
LU publication?
yes
id
b5f37d41-6fd2-46a2-9936-7e58a9e12366
date added to LUP
2016-06-14 15:09:31
date last changed
2017-01-01 08:27:57
@inproceedings{b5f37d41-6fd2-46a2-9936-7e58a9e12366,
  abstract     = {We employ Non-equilibrium Green’s functions (NEGF) to describe the real-time<br/>dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a<br/>finite number of electronic orbitals, the system is solved exactly and within different levels<br/>of approximation. Specifically i) the full exact quantum mechanical solution for electron and<br/>nuclear degrees of freedom is used to benchmark ii) the Ehrenfest approximation (EA) for<br/>the nuclei, with the electron dynamics still treated exactly. Then, using the EA, electronic<br/>correlations are treated with NEGF within iii) 2nd Born and with iv) a recently introduced<br/>hybrid scheme, which mixes 2nd Born self-energies with non-perturbative, local exchange-<br/>correlation potentials of Density Functional Theory (DFT). Finally, the effect of a semi-infinite<br/>substrate is considered: we observe that a macroscopic number of de-excitation channels can<br/>hinder desorption. While very preliminary in character and based on a simple and rather specific<br/>model system, our results clearly illustrate the large potential of NEGF to investigate atomic<br/>desorption, and more generally, the non equilibrium dynamics of material surfaces subject to<br/>ultrafast laser fields.},
  author       = {Boström, Emil and Hopjan, Miroslav and Kartsev, Alexey and Verdozzi, Claudio and Almbladh, Carl-Olof},
  booktitle    = {Journal of Physics: Conference Series},
  language     = {eng},
  month        = {05},
  pages        = {10},
  publisher    = {IOP Publishing},
  title        = {Nonequilibrium Green’s functions and atom-surface dynamics: Simple views from a simple model system.},
  url          = {http://dx.doi.org/10.1088/1742-6596/696/1/012007},
  volume       = {696},
  year         = {2016},
}