1 citations · 3 across the 10 of their papers we have counts for
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A Phase-Space Electronic Hamiltonian for Molecules in a Static Magnetic Field II: Quantum Chemistry Calculations with Gauge Invariant Atomic Orbitals
Mansi Bhati, Zhen Tao, Xuezhi Bian +3
In a companion paper, we have developed a phase-space electronic structure theory of molecules in magnetic fields, whereby the electronic energy levels arise from diagonalizing a p…
A Phase-Space Electronic Hamiltonian for Molecules in a Static Magnetic Field I: Conservation of Total Pseudomomentum and Angular Momentum
Mansi Bhati, Zhen Tao, Xuezhi Bian +3
We develop a phase-space electronic structure theory of molecules in magnetic fields. For a system of electrons in a magnetic field with vector potential , th…
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…
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…
A Simple One-Electron Expression for Electron Rotational Factors
Tian Qiu, Mansi Bhati, Zhen Tao +4
Within the context of FSSH dynamics, one often wishes to remove the angular component of the derivative coupling between states and . In a set of p…