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Can electron equilibration in excited Na 8 clusters be interpreted as thermalization?
Author(s) -
Nest M.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22563
Subject(s) - excited state , thermalisation , bridging (networking) , physics , electronic structure , ab initio , electron , quantum , fermi–dirac statistics , atomic physics , quantum mechanics , condensed matter physics , computer network , computer science
We report on recent progress toward bridging the gap between the fields of ab initio time‐dependent electronic structure theory on the one hand, and quantum statistics/thermodynamics on the other hand. It will be shown that Boltzmanns definition of temperature is more suitable, then the attempt to extract temperature information from a fit of the Fermi–Dirac distribution to populations of Hartree–Fock single particle states. However, the discrepancy between the two leads to the still open question of how to define an appropriate single particle picture. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011