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…
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…
Phase Space Electronic Structure Theory: From Diatomic Lambda-Doubling to Macroscopic Einstein-de Haas
Linqing Peng, Tian Qiu, Nadine Bradbury +5
-doubling of diatomic molecules is a subtle microscopic phenomenon that has long attracted the attention of experimental groups, insofar as rotation of molecular $\textit{nuclei…
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…