1 citations · 3 across the 24 of their papers we have counts for
27 papers · 1 filter
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 operator in phase space electronic structure theory has a zero non-Abelian curl. Usi…
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…