Many-Body Models for Molecular Nanomagnets

A. Chiesa, S. Carretta, P. Santini, G. Amoretti, and E. Pavarini
Phys. Rev. Lett. 110, 157204 – Published 9 April 2013; Erratum Phys. Rev. Lett. 126, 069901 (2021)
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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.

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  • Received 13 November 2012

DOI:https://doi.org/10.1103/PhysRevLett.110.157204

© 2013 American Physical Society

Erratum

Erratum: Many-Body Models for Molecular Nanomagnets [Phys. Rev. Lett. 110, 157204 (2013)]

A. Chiesa, S. Carretta, P. Santini, G. Amoretti, and E. Pavarini
Phys. Rev. Lett. 126, 069901 (2021)

Authors & Affiliations

A. Chiesa1,2, S. Carretta1, P. Santini1, G. Amoretti1, and E. Pavarini2,3

  • 1Dipartimento di Fisica e Scienze della Terra, University of Parma, 43124 Parma, Italy
  • 2Institute for Advanced Simulation, Forschungszentrum Jülich, 52425 Jülich, Germany
  • 3JARA High-Performance Computing, RWTH Aachen University, 52062 Aachen, Germany

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Issue

Vol. 110, Iss. 15 — 12 April 2013

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