4 papers
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 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…
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…
Chemical and Conformational Control of the Spectroscopic Properties of Multi-Layer and Multi-Defect Carbon Dots
Arshad Mehmood, Caitlin V. Hetherington, Zain Zaidi +1
Carbon dots (CDs) are renowned for their bright and tunable photoluminescence (PL), stability, and biocompatibility, yet it remains challenging to link their heterogeneous structur…