Journal
PHYSICAL REVIEW B
Volume 87, Issue 12, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.87.125138
Keywords
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Funding
- Russian Foundation for Basic Research [10-02-00046a, 12-02-91371-CT_a, 12-02-31207]
- Ministry of education and science of Russian Federation [14.A18.21.0076, 12.740.11.0026]
- Russian Federation [NSH-6172.2012.2]
- Dynasty Foundation
- Program of the Russian Academy of Science Presidium Quantum microphysics of condensed matter [12-P-2-1017, 12-M-23-2020]
- Ural Division of RAS [13-2-NP-204]
- Deutsche Forschergemeinschaft [TRR 80, FOR 1346]
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We present a rotationally invariant Hirsch-Fye quantum Monte Carlo algorithm in which the spin rotational invariance of Hund's exchange is approximated by averaging over all possible directions of the spin quantization axis. We employ this technique to perform benchmark calculations for the two- and three-band Hubbard models on the infinite-dimensional Bethe lattice. Our results agree quantitatively well with those obtained using the continuous-time quantum Monte Carlo method with rotationally invariant Coulomb interaction. The proposed approach is employed to compute the electronic and magnetic properties of paramagnetic alpha iron and nickel. The obtained Curie temperatures agree well with experiment. Our results indicate that the magnetic transition temperature is significantly overestimated by using the density-density type of Coulomb interaction. DOI: 10.1103/PhysRevB.87.125138
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