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 language | English |
|---|---|
| Pages (from-to) | 103-133 |
| Number of pages | 31 |
| Journal | SIAM Journal on Mathematical Analysis |
| Volume | 40 |
| Issue number | 1 |
| DOIs | |
| State | Published - 2008 |
| Externally published | Yes |
Keywords
- Eigenvalue crossing
- Microlocal normal form
- Surface hopping
- Time-dependent Schrödinger system
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