METHODS OF THEORETICAL PHYSICS

Preserving spin rotational symmetry in quantum Monte Carlo for description of magnetic properties of strongly correlated compounds

A. A. Dyachenko^a, A. S. Belozerov^ab, V. I. Anisimov<sup>ab

a</sup> Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, Yekaterinburg, 620137, Russia
^b Ural Federal University, Yekaterinburg, 620002, Russia

Abstract: We present a modification of the continuous-time hybridization-expansion quantum Monte Carlo method, which allows one to take into account spin rotational symmetry. At present, studies of real compounds by means of dynamical mean-field theory employ an approximate form of the Coulomb interaction which breaks the rotational symmetry, leading, in particular, to considerable overestimation of the Curie–Weiss temperature. The obtained temperature dependence of magnetic susceptibility and Curie–Weiss temperature for the three-band model are in good agreement with the exact solution. Owing to its computational efficiency, the presented method is suitable for investigation of magnetic properties of real compounds with strong electronic correlations.

Received: 12.01.2015

DOI: 10.7868/S0370274X15050112

 English version: Journal of Experimental and Theoretical Physics Letters, 2015, 101:5, 341–344

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