This article presents and evaluates a surface hopping algorithm for
time-dependent two-level Schrödinger systems with conically
intersecting eigenvalues. The algorithm implements an asymptotic semigroup
for approximating the solution’s Wigner function, which was rigorously
defined and derived from the Schrödinger equation by two of the
authors in previous work. It is applied to two-dimensional isotropic
systems, which include linear Jahn-Teller Hamiltonians and Gaussian initial
data. It reproduces energy level populations and expectation values with an
accuracy of two to three percent.
@article{1199377551,
author = {Lasser, Caroline and Swart, Torben and Teufel, Stefan},
title = {Construction and validation of a rigorous surface hopping algorithm for
conical crossings},
journal = {Commun. Math. Sci.},
volume = {5},
number = {1},
year = {2007},
pages = { 789-814},
language = {en},
url = {http://dml.mathdoc.fr/item/1199377551}
}
Lasser, Caroline; Swart, Torben; Teufel, Stefan. Construction and validation of a rigorous surface hopping algorithm for
conical crossings. Commun. Math. Sci., Tome 5 (2007) no. 1, pp. 789-814. http://gdmltest.u-ga.fr/item/1199377551/