Construction and validation of a rigorous surface hopping algorithm for conical crossings

C. Lasser, T. Swart, S. Teufel

Communications in Mathematical Sciences Vol. 5 (2007), 789-814.
[Crossings (484.0 kB)]

Zusammenfassung

This article presents and evaluates a surface hopping algorithm for time-dependent two-level Schroedinger systems with conically intersecting eigenvalues. The algorithm implements an asymptotic semigroup for approximating the solution’s Wigner function that was rigorously defined and derived from the Schroedinger equation in [12]. It is applied to two-dimensional systems with linear istropic potential and Gaussian initial data. It reproduces energy level populations and expectation values with an accuracy of two to three percent.