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Structural distortions and orbital ordering in LaTiO3 and YTiO3
S. Okatov, A. Poteryaev, A. Lichtenstein
Theoretical investigations of the electronic, magnetic and structural properties of LaTiO3 and YTiO3 have been made. In the framework of GGA and GGA+U scheme we analyzed the effect…
Kondo resonance for orbitally degenerate systems
A. K. Zhuravlev, V. Yu. Irkhin, M. I. Katsnelson +1
Formation of the Kondo state in general two-band Anderson model has been investigated within the numerical renormalization group (NRG) calculations. The Abrikosov-Suhl resonance is…
Continuous Time Quantum Monte Carlo method for fermions
A. N. Rubtsov, V. V. Savkin, A. I. Lichtenstein
We present numerically exact continuous-time Quantum Monte Carlo algorithm for fermions with a general non-local in space-time interaction. The new determinantal grand-canonical sc…
Dynamical singlets and correlation-assisted Peierls transition in VO2
S. Biermann, A. Poteryaev, A. I. Lichtenstein +1
A theory of the metal-insulator transition in vanadium dioxide from the high-temperature rutile to the low- temperature monoclinic phase is proposed on the basis of cluster dynamic…
Electronic Structure and Magnetic Properties of Solids
S. Y. Savrasov, A. Toropova, M. I. Katsnelson +3
We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, ma…
Continuous Time Quantum Monte Carlo Method for Fermions: Beyond Auxiliary Field Framework
A. N. Rubtsov, A. I. Lichtenstein
Numerically exact continuous-time Quantum Monte Carlo algorithm for finite fermionic systems with non-local interactions is proposed. The scheme is particularly applicable for gene…