title: Many-body models for molecular nanomagnets.
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 Cr8 and Cr7Ni, and the single-molecule magnet Fe4. In all cases we identify the essential magnetic interactions and find excellent agreement with experiments.
authors.affiliation: Dipartimento di Fisica e Scienze della Terra, University of Parma, 43124 Parma, Italy and Institute for Advanced Simulation, Forschungszentrum Jülich, 52425 Jülich, Germany.
authors.forename: A
authors.initials: A
authors.lastname: Chiesa
authors.affiliation: Dipartimento di Fisica e Scienze della Terra, University of Parma, 43124 Parma, Italy.
authors.forename: S
authors.initials: S
authors.lastname: Carretta
authors.affiliation: Dipartimento di Fisica e Scienze della Terra, University of Parma, 43124 Parma, Italy.
authors.forename: P
authors.initials: P
authors.lastname: Santini
authors.affiliation: Dipartimento di Fisica e Scienze della Terra, University of Parma, 43124 Parma, Italy.
authors.forename: G
authors.initials: G
authors.lastname: Amoretti
authors.affiliation: Institute for Advanced Simulation, Forschungszentrum Jülich, 52425 Jülich, Germany and JARA High-Performance Computing, RWTH Aachen University, 52062 Aachen, Germany.
authors.forename: E
authors.initials: E
authors.lastname: Pavarini