4 papers
Ab Initio Random Matrix Theory of Molecular Electronic Structure
Zhen Tao, Victor Galitski
We use ab initio electronic-structure methods to investigate random-matrix theory (RMT) universality in molecular electronic structure. Using single-reference electronic structure…
A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: A new picture of surface hopping and electronic inertial effects
Xuezhi Bian, Yanze Wu, Tian Qiu +2
We present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrat…
Can The Mystery of The Born-Oppenheimer Electronic Current Density Be Explained With A Simple Phase Space Electronic Hamiltonian? Yes (And A Lot More Too)
Zhen Tao, Titouan Duston, Zheng Pei +4
We show that a phase space electronic Hamiltonian , parameterized by both nuclear position and momentum , can recover…
A Phase Space Approach to Vibrational Circular Dichroism
Titouan Duston, Zhen Tao, Xuezhi Bian +6
We show empirically that a phase-space non-Born-Oppenheimer electronic Hamiltonian approach to quantum chemistry (where the electronic Hamiltonian is parameterized by both nuclear…