Energy level crossings in molecular dynamics

Folkmar Bornemann; Caroline Lasser; Torben Swart

doi:10.1007/3-540-35657-6_21

Energy level crossings in molecular dynamics

Chair of Scientific Computing

Free University of Berlin

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-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 language	English
Title of host publication	Analysis, Modeling and Simulation of Multiscale Problems
Publisher	Springer Berlin Heidelberg
Pages	577-594
Number of pages	18
ISBN (Print)	3540356568, 9783540356561
DOIs	https://doi.org/10.1007/3-540-35657-6_21
State	Published - 2006

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10.1007/3-540-35657-6_21

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AU - Bornemann, Folkmar

AU - Lasser, Caroline

AU - Swart, Torben

PY - 2006

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AB - 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.

UR - https://www.scopus.com/pages/publications/84892810228

U2 - 10.1007/3-540-35657-6_21

DO - 10.1007/3-540-35657-6_21

M3 - Chapter

AN - SCOPUS:84892810228

SN - 3540356568

SN - 9783540356561

SP - 577

EP - 594

BT - Analysis, Modeling and Simulation of Multiscale Problems

PB - Springer Berlin Heidelberg

ER -

Energy level crossings in molecular dynamics

Abstract

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