Propagation through generic level crossings: A surface hopping semigroup

Clotilde Fermanian Kammerer, Caroline Lasser

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

We construct a surface hopping semigroup, which asymptotically describes nuclear propagation through crossings of electron energy levels. The underlying time-dependent Schrodinger equation has a matrix-valued potential, whose eigenvalue surfaces have a generic intersection of codimension two, three, or five in Hagedorn's classification. Using microlocal normal forms reminiscent of the Landau-Zener problem, we prove convergence to the true solution with an error of the order ε1/8, where s is the semiclassical parameter. We present numerical experiments for an algorithmic realization of the semigroup illustrating the convergence of the algorithm.

Original languageEnglish
Pages (from-to)103-133
Number of pages31
JournalSIAM Journal on Mathematical Analysis
Volume40
Issue number1
DOIs
StatePublished - 2008
Externally publishedYes

Keywords

  • Eigenvalue crossing
  • Microlocal normal form
  • Surface hopping
  • Time-dependent Schrödinger system

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