What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds?-Reference-Cited by-同舟云学术

What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds?

Published:2017-11-07 Issue:12 Volume:13 Page:6253-6265
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

David Grégoire¹,Guihéry Nathalie²,Ferré Nicolas¹^ORCID

Affiliation:

1. Aix Marseille Univ, CNRS, ICR, 13397 Marseille, France

2. LCPQ, IRSAMC, Université de Toulouse 3, Paul Sabatier, 31400 Toulouse, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00976

Reference70 articles.

1. On the Controversial Fitting of Susceptibility Curves of Ferromagnetic CuIICubanes: Insights from Theoretical Calculations

2. Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians

3. Specific CI calculation of energy differences: Transition energies and bond energies

4. Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling

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