A paradigm system for strong correlation and charge transfer competition
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 H2 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 H2 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.