2 citations · 9 across the 30 of their papers we have counts for
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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…
An Exact Formulation of Phase-Space Electronic Structure Theory in One Dimension by Exploiting the Zero Curvature Condition
Zain Zaidi, Yotam M. Y. Feldman, Linqing Peng +1
We show that, for the unique case of a system of electrons and nuclei in one dimension, the $\hGamma$ operator in phase space electronic structure theory has a zero non-Abelian cur…
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…
Charge Transfer with a Spin. II: A Framework for Diabatization which Localizes Charge and Spin
Alok Kumar, Zhen Tao, Zuxin Jin +2
We investigate a diabatization procedure that localizes charges (in real space) and localizes spins (in spin space) for open-shell systems that exhibit charge transfer in the prese…
Charge Transfer with a Spin. I: A Variational Constrained-CASSCF Framework for Investigating Charge Transfer in the Presence of Spin-Orbit Coupling
Alok Kumar, Zhen Tao, Joseph E. Subotnik +1
Charge transfer in open-shell molecular systems can involve a delicate interplay between charge localization, orbital relaxation, and spin-orbit coupling (SOC), particularly near g…
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…
Electron Transfer, Diabatic Couplings and Vibronic Energy Gaps in a Phase Space Electronic Structure Framework
Zain Zaidi, Xuezhi Bian, Joseph E. Subotnik
We investigate the well-known Shin-Metiu model for an electronic crossing, using both a standard Born-Huang (BH) framework and a novel phase space (PS) electronic Hamiltonian frame…