Fractional spin/charge states in quantum chemistry (LCPQ / Zoom Seminar) – 21/10, 14H.

By Stijn De Baerdemacker from University of New Brunswick in Canada (http://www2.unb.ca/~sde6/)

Stjin’s work lies at the interface of Chemistry, Physics and Mathematics (http://www2.unb.ca/~sde6/publications.html).

Abstract: Many of the challenges in popular electronic structure methods for molecules are related to the (de)localization of electrons over the different subsystems in the compounds. We show how incorporating suitable constraints on the quantum many-body wavefunction can
(1) lead to accurate electron (spin)localization in bond dissociation processes, as described by Yang’s flat-plane conditions, and
(2) accurately capture static electron correlation via artificial spin-symmetry breaking/restoration in the Generator Coordinate Method framework.