Sihong Shao, Peking University
516 Pao Yue-Kong Library
The first-principle quantum dynamics is crucial in investigating physical or chemical properties of molecules. The Born-Oppenheimer molecule dynamics, as the most popular one, treats the electrons quantum-mechanically by the density functional theory, but the nuclei as the Newtonian particles. That is, the Born-Oppenheimer molecule dynamics is not a truly first-principle quantum dynamics, especially in the situation that the quantum effect of nuclei may not be neglected. Set against such background, my group aims at developing a truly first-principle quantum dynamics beyond the Born-Oppenheimer approximation and the mathematical formalism of quantum mechanics we choose is the Wigner function approach. In this talk, we will report the recent progress we have made in this direction.