Energy level crossings in molecular dynamics

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

Abstract

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.

Original languageEnglish
Title of host publicationAnalysis, Modeling and Simulation of Multiscale Problems
PublisherSpringer Berlin Heidelberg
Pages577-594
Number of pages18
ISBN (Print)3540356568, 9783540356561
DOIs
StatePublished - 2006

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