12 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…
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…
Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion-Pairing
Xuezhi Bian, Emily A. Carter
Achieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning…
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{nucle…
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…
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…