Calculations of transition metal clusters and complexes using a variational implementation of the Perdew-Zunger self-interaction correction (SIC) [1] applied to the PBE functional will be presented. While the PBE results are typically not accurate, the application of SIC gives remarkably good results, as illustrated by the Mn dimer (see figure). While PBE and other GGA functionals as well as meta-GGA functionals (such as SCAN) predict the ground state to be ferromagnetic (green and blue curves) with a strong bond and short bond length, the SIC results give an antiferromagnetic (red curves) ground state and a weak bond with long bond length, in excellent agreement with experiments and high level quantum chemistry calculations [2]. The method is also applied to transition metal clusters and large complexes with success. The computational effort scales as the system size cubed, as do calculations with GGA functionals. Calculations of the rate of transitions in molecular magnets including tunneling mechanism will also be presented, for example for Mn4 based systems. The calculations make use of an extension of instanton theory to magnetic systems [3].<br/><br/>

Calculations of transition metal clusters and complexes using self-interaction corrected energy functional

2019 Fall National Meeting

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