We recently published a paper about Quantum-Classical Nonadiabatic Dynamics to Journal of Chemical Theory and Compuation. In this paper, we propose a solution to these issues by approximating the coupled electronic and nuclear
equations within the framework of the exact factorization of the electron−nuclear wave function. We present a simple quantumclassical
scheme based on coupled classical trajectories and test it against the full quantum mechanical solution from wave packet
dynamics for some model situations which represent particularly challenging problems for the above-mentioned traditional
methods. You can find the paper in the folloing link. |
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