Abstract
We present a flexible and effective ab initio scheme to build many-body models for molecular nanomagnets, and to calculate magnetic exchange couplings and zero-field splittings. It is based on using localized Foster-Boys orbitals as a one-electron basis. We apply this scheme to three paradigmatic systems, the antiferromagnetic rings and , and the single-molecule magnet . In all cases we identify the essential magnetic interactions and find excellent agreement with experiments.
- Received 13 November 2012
DOI:https://doi.org/10.1103/PhysRevLett.110.157204
© 2013 American Physical Society