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

This article presents and evaluates a surface hopping algorithm for time-dependent two-level Schr¨odinger 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 Schr¨odinger 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

Theoretical study of weakly bound vibrational states of the sodium trimer : numerical methods; prospects for the formation of Na3 in an ultracold gas

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