no code implementations • 1 Feb 2021 • Aleksei V. Ivanov, Tushar K. Ghosh, Elvar Ö. Jónsson, Hannes Jónsson
Since the computational effort in the self-interaction corrected calculations scales with system size in the same way as for regular semi-local functional calculations, this approach provides a way to calculate properties of Mn nanoclusters as well as biomolecules and extended solids where Mn dimers and larger cluster are present, while multi-reference wave function calculations can only be applied to small systems.
Chemical Physics
