2 citations · 3 across the 13 of their papers we have counts for
13 papers
A Perspective on Phase Space Electronic Structure Theory : From Its Surface Hopping Origins Through To Its Future Promise
Joseph E. Subotnik, Ethan Alguire, Nicole Bellonzi +20
We trace the history of phase space electronic structure theory (PSEST), high- lighting how this powerful approach emerged from fundamental questions in semi- classical surface hop…
Symmetry and Topology in Wavepacket Dynamics near Conical Intersections
Christopher Daggett, Jonathan Rawlinson, Lukas Muechler
Whether topology directly shapes chemical dynamics remains an open question in theoretical chemistry. The issue arises because degeneracies of adiabatic electronic states can gener…
Electronic Structure in a Phase Space, non-Born-Oppenheimer Framework: Geometric Forces and Moody-Shapere-Wilzcek Revisited
Mansi Bhati, D. Vale Cofer-Shabica, Jonathan I. Rawlinson +3
We revisit the three-body problem in quantum mechanics in two and three dimensions, generating both exact eigenvalues and eigenvectors of the Hamiltonian and a series of approximat…
Recovering Exact Vibrational Energies Within a Phase Space Electronic Structure Framework
Xinchun Wu, Xuezhi Bian, Jonathan Rawlinson +2
In recent years, there has been a push to go beyond Born-Oppenheimer theory and build electronic states from a phase space perspective, i.e. parameterize electronic states by both…
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…
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…
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 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 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…
Diagonalizing the Born-Oppenheimer Hamiltonian via Moyal Perturbation Theory, Nonadiabatic Corrections and Translational Degrees of Freedom
Robert Littlejohn, Jonathan Rawlinson, Joseph Subotnik
This article describes a method for calculating higher order or nonadiabatic corrections in Born-Oppenheimer theory and its interaction with the translational degrees of freedom. T…