Coupling and Dissociation in Artificial Molecules

Constantine Yannouleas, Uzi Landman

Published 2001-07-01Version 1

We show that the spin-and-space unrestricted Hartree-Fock method, in conjunction with the companion step of the restoration of spin and space symmetries via Projection Techniques (when such symmetries are broken), is able to describe the full range of couplings in two-dimensional double quantum dots, from the strong-coupling regime exhibiting delocalized molecular orbitals to the weak-coupling and dissociation regimes associated with a Generalized Valence Bond combination of atomic-type orbitals localized on the individual dots. The weak-coupling regime is always accompanied by an antiferromagnetic ordering of the spins of the individual dots. The cases of dihydrogen (H$_2$, $2e$) and dilithium (Li$_2$, $6e$) quantum dot molecules are discussed in detail.