Condensed Matter Seminars

Theoretical analysis of molecular bonding is quite successful in many regards, but leaves open many mysteries, even for simple diatomic molecules. Such mysteries have been highlighted in several recent theoretical studies in which there have been claims of a new type of bond identified in the carbon dimer.  These studies have been quite controversial.    To address these claims directly from the quantum mechanical wave function, we developed a new approach to describe chemical bonds from ideas originating in the field of quantum entanglement. This approach is based on breaking up a many body wave function into real space pieces, which is formally known as the entanglement spectrum.  We are able to address the controversial C2 molecule with these tools, and demonstrate its bonding properties, which includes an inverted fourth bond.  The ideas considered in this work provide a significantly more detailed picture of bonding than allowed by previous techniques.