Communication: Proper use of broken-symmetry calculations in antiferromagnetic polyradicals

摘要

The present comment formulates some recommendations regarding the use of broken-symmetry Unrestricted Density Functional Theory (UDFT) solutions in those polyradical architectures predicted to be of ground-state singlet character according to Ovchinnikov's rule. It proposes a procedure to identify the number of open shells, to reach the relevant M-s = 0 solution, and to estimate the low-energy spectrum of the states which keeps this number of open shells. Published by AIP Publishing.