Left-right correlation in coupled F-center defects

This work explores how left-right correlation, a textbook problem in electronic structure theory, manifests in a textbook example of electrons trapped in crystal defects. I showthat adjacent F-center defects in lithium fluoride display symptoms of "strong" left-right correlation, symptoms similar to those seen in stretched H-2. Simulations of UV/visible absorption spectra qualitatively fail to reproduce experiment unless left-right correlation is taken into account. This is of interest to both the electronic structure theory and crystal-defect communities. Theorists have a new well-behaved system to test their methods. Crystal-defect groups are cautioned that the approximations that successfully model single F-centers may fail for adjacent F-centers. Published by AIP Publishing.