Quantum-Classical Nonadiabatic Dynamics is published to Journal of Chemical Theory and Computation

게시일: 2016. 12. 8 오전 10:38:04

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.