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Issue 2, 2009
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Ultrafast electronic excitations of small sodium clusters and the onset of electron thermalization

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Abstract

In this paper we report simulations of the ultrafast laser excitation and relaxation of the correlated valence electrons of a Na8 cluster. The aim is twofold: first, while the total energy stays constant when the exciting laser pulse is over, we observe that the entropy computed from the reduced one electron density matrix rises on a much longer time scale. We discuss whether this can be understood as the onset of the thermalization of a finite system. Second, we describe this process with eight different methods of wavefunction-based electronic structure theory, which have been adapted for an explicitly time-dependent description. Their respective advantages and limitations for the simulation of the excitation and subsequent relaxation are explained.

Graphical abstract: Ultrafast electronic excitations of small sodium clusters and the onset of electron thermalization

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Article information


Submitted
05 Aug 2008
Accepted
22 Sep 2008
First published
31 Oct 2008

Phys. Chem. Chem. Phys., 2009,11, 349-357
Article type
Paper

Ultrafast electronic excitations of small sodium clusters and the onset of electron thermalization

T. Klamroth and M. Nest, Phys. Chem. Chem. Phys., 2009, 11, 349
DOI: 10.1039/B813619J

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