Year: 2021
Type: preprint
Abstract: In chemistry and condensed matter physics the solution of simple paradigm systems, such as the hydrogen atom and the uniform electron gas, plays a critical role in understanding electron behaviors and developing electronic structure methods. The H$_2$ molecule is a paradigm system for strong correlation with a spin-singlet ground state that localizes the two electrons onto opposite protons at dissociation. We extend H$_2$ to a new paradigm system by using fractional nuclear charges to break the left-right nuclear symmetry, thereby enabling the competition between strong correlation and charge transfer that drives the exotic properties of many materials. This modification lays a foundation for improving practical electronic structure theories and provides an extendable playground for analyzing how the competition appears and evolves.
Source: arXiv (Cornell University)
Authors: Furness, James W, Zhang, Ruiqi, Sun, Jianwei
Institution: Tulane University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Award: G3768844621
OpenAlex ID: W4293271883