1 citations · 1 across the 6 of their papers we have counts for
8 papers
Momentum conservation for ab initio calculations with pseudopotentials via a phase space electronic structure formulation
Guy Ohad, Nadine C. Bradbury, Joseph E. Subotnik
We demonstrate how to build a robust phase space electronic Hamiltonian that depends on nuclear position and nuc…
A Phase Space Electronic Structure View of The Solid State
Nadine Bradbury, Linqing Peng, Joseph Subotnik
We develop a phase space electronic structure view of the solid state, where electronic bands are parameterized by both nuclear position and nuclear momentum $\mathbfΠ…
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…
A Conceptual Shift In Our Understanding of Degenerate Radical Spin Systems: Spin-Rotation Coupling Turned On Its Head
Linqing Peng, Titouan Duston, Nadine Bradbury +4
For most chemists, Kramers' degeneracy refers to the fact that for any radical system, every potential energy surface is at least doubly degenerate (with spin up and spin down, tim…
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…
The Phase-Space Way To Electronic Structure Theory and Subsequently Chemical Dynamics
Xuezhi Bian, Titouan Duston, Nadine Bradbury +6
Phase-space electronic structure theory offers up a new and powerful approach for tackling problems with coupled nuclear-electronic dynamics in a fashion that goes beyond Born-Oppe…
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…