From the 1 of 8 linked papers with an AI index.
8 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…
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
The paper introduces a phase‑space electronic‑structure framework that extends the Born‑Oppenheimer approximation by treating electronic states as functions of both nuclear positio…
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…
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…
Symmetry Breaking as Predicted by a Phase Space Hamiltonian with a Spin Coriolis Potential
Nadine C. Bradbury, Titouan Duston, Zhen Tao +3
We perform electronic structure calculations for a set of molecules with degenerate spin-dependent ground states (CH, CH, O) going beyond the Born…
A phase-space view of vibrational energies without the Born-Oppenheimer framework
Xuezhi Bian, Cameron Khan, Titouan Duston +3
We show that following the standard mantra of quantum chemistry and diagonalizing the Born-Oppenheimer (BO) Hamiltonian is not the optimal means to constru…