4 papers
Conical Intersections and Electronic Momentum As Viewed From Phase Space Electronic Structure Theory
Titouan Duston, Nadine Bradbury, Zhen Tao +1
We investigate the structure of a prototypical two-state conical intersection (BeH) using a phase space electronic Hamiltonian $\hat{H}_{PS}(\bR,\bP)$ that goes beyond the Born…
Symmetry Breaking as Predicted by a Phase Space Hamiltonian with a Spin Coriolis Potential
Nadine C. Bradbury, Titouan Duston, Zhen Tao +3
We perform electronic structure calculations for a set of molecules with degenerate spin-dependent ground states (CH, CH, O) going beyond the Born…
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…
Practical Phase-Space Electronic Hamiltonians for Ab Initio Dynamics
Zhen Tao, Tian Qiu, Mansi Bhati +5
Modern electronic structure theory is built around the Born-Oppenheimer approximation and the construction of an electronic Hamiltonian H_{el}(X) that depends on the nuclear positi…