28 citations · 104 across the 24 of their papers we have counts for
10 papers · 1 filter
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 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…
A phase-space view of vibrational energies without the Born-Oppenheimer framework
Xuezhi Bian, Cameron Khan, Titouan Duston +3
We show that following the standard mantra of quantum chemistry and diagonalizing the Born-Oppenheimer (BO) Hamiltonian is not the optimal means to constru…
A Basis-Free Phase Space Electronic Hamiltonian That Recovers Beyond Born-Oppenheimer Electronic Momentum and Current Density
Zhen Tao, Tian Qiu, Xuezhi Bian +1
We present a phase-space electronic Hamiltonian (parameterized by both nuclear position and momentum ) that boosts each electron into the mo…
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…
Spin-Dependent Stereochemistry: A Non-adiabatic Quantum Dynamics Case Study of S + H2 -> SH + H Reaction
Xuezhi Bian, Joseph Subotnik
We study the spin-dependent stereodynamics of the S + H2 -> SH + H reaction using full-dimensional quantum dynamics calculations with zero total nuclear angular momentum along the…
Angular Momentum Transfer between a Molecular System and a Continuous Circularly Polarized Light Field under the Born-Oppenheimer Framework
Xuezhi Bian, Joseph Subotnik
We demonstrate (both analytically and numerically) total angular momentum conservation for a molecular system subject to circularly polarized light (CPL) field moving along a singl…
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…