OpenAlex ·
An Exact Formulation of Phase-Space Electronic Structure Theory in One Dimension by Exploiting the Zero Curvature Condition
- Published
- Source
- OpenAlex
- Published in
- arXiv (Cornell University)
- DOI
- 10.48550/arxiv.2609.13120
- Original
- Read it at the publisher
- Topics
Abstract
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 curl. Using this fact, we are able to show that a phase space electronic structure framework in Wigner space has a one-to-one mapping to the exact fully quantum vibronic Hamiltonian. In other words, one loses no information by working within the framework of phase space electronic structure theory rather than Born-Huang theory; the only difference is that, whereas Born-Huang theory represents the total vibronic Hamiltonian as a quadratic order expansion in $\hbar$, the Hamiltonian becomes an infinite order expansion in $\hbar$ within a phase space electronic structure framework (a so-called "Generalized Born-Huang" approach). That being said, numerical results at first or second order demonstrate that, for a limited number of electronic states, phase space electronic structure theory strongly outperforms Born-Huang theory -- a result that justifies a great deal more research into this novel electronic structure approach.
The authors’ abstract, as arXiv lists it. arXiv’s listings, abstracts included, are free for anyone to reuse.
Read it on ReadSearch
Each opens after you create an account, and brings you back to this paper.
More in Chemistry
Automated feature-region selection for soft-sensor development from spectral-like measurements
Balanced and broadly-normed meta-generalized gradient approximation
X2SBench: an open benchmark for evaluating crystal structure determination from powder diffraction
iPINN for Broadband CARS Phase Retrieval: A Framework for Function Approximation and Inverse Modeling Problems in Nonlinear Spectroscopy
Communication: Becke Weights as a Partitioning Scheme for Phase Space Electronic Structure Theory
Get the few papers worth your time in Chemistry every morning.
ReadSearch reads the new papers in your field each day and brings you the few worth reading, each with its key finding in a sentence.