Beyond Born-Oppenheimer Time Dependent Density Functional Theory for Molecular Dynamics Simulations
Dr. Chen Li
Max Planck Institute of Microstructure Physics, Germany

We formulate a beyond Born-Oppenheimer (BO) time dependent density functional theory for molecular dynamics simulations based on the exact factorization scheme. We show that the time evolving marginal nuclear wave function χ(R,t) and the conditional electronic density nR(r,t) are sufficient to uniquely determine the full time evolving electron-nuclear wave function, and thus the whole dynamics. The working equations reduce to a time dependent Schr?dinger equation for χ and a time dependent Kohn-Sham equation for nR. The remaining task is to look for functional approximations for the scalar and vector potentials determining χ and the Kohn-Sham potential determining nR. Using a model driven proton transfer system, we numerically demonstrate that the adiabatic extension of a beyond-BO ground state functional captures the predominant nonadiabatic effects in the regime of slow driving.


About the Speaker

Dr. Li received his B. S. major degree in chemistry (and a minor degree in math) from Peking University in 2011. He then obtained his Ph. D. degree in theoretical chemistry supervised by Prof. Weitao Yang from Duke University in 2016. In 2017 he joined the Max Planck Institute of Microstructure Physics to work as a postdoc research scientist with Prof. Eberhard, K. U. Gross. Dr. Li’s research interests include: density functional theory, electronic structure theory, beyond Born-Oppenheimer molecular dynamics.

2019-01-25 10:30 AM
Room: A303 Meeting Room
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