Repository: Freie Universit├Ąt Berlin, Math Department

Energy Level Crossings in Molecular Dynamics

Bornemann, F. A. and Lasser, C. and Swart, T. (2006) Energy Level Crossings in Molecular Dynamics. In: Analysis, Modeling and Simulation of Multiscale Problems. Springer, Berlin, pp. 577-594.


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Energy level crossings are the landmarks that separate classical from quantum mechanical modeling of molecular systems. They induce non-adiabatic transitions between the otherwise adiabatically decoupled electronic level spaces. This review covers results on the analysis of propagation through level crossings of codimension two, a mathematical justification of surface hopping algorithms, and a spectral study of a linear isotropic system.

Item Type:Book Section
Subjects:Physical Sciences > Physics > Mathematical & Theoretical Physics > Quantum Mechanics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics
ID Code:905
Deposited By: Burkhard Schmidt
Deposited On:29 Apr 2010 08:27
Last Modified:03 Mar 2017 14:40

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