Main features of the AMULET code.

  • Segment version of the continuous time quantum Monte-Carlo method [1] permits efficient calculations of properties down to low temperatures.
  • Our implementation of classical Hirsh-Fye quantum Monte-Carlo [2] is able to evaluate off-diagonal elements of the Green function. Therefore, this solver can be utilized for cluster DMFT calculations [3].
  • Exact diagonalization (experimental) uses full rotationally invariant Coulomb interaction matrix.
  • Different type of correlated impurities can be set up simultaneously for complicated compounds (for example, d and f orbitals at the same time).
  • Calculations can be performed in paramagnetic or magnetically ordered regimes.
  • Any kind of magnetic ordering can be specified.
  • Calculation of magnetic susceptibilities.
  • Evaluation of the k-resolved spectral functions, A(k,ω).
  • CPA+DMFT calculations [4] for materials with a substitutional disorder.
  • Calculation of DFT+DMFT internal energy.
  • MPI parallelized.
  • Simple input format allows one to use almost any band structure code that is able to construct the Hamiltonian in a localized basis set (Wannier like).

 

[1]  E. Gull, A.J. Millis, A.I. Lichtenstein, A.N. Rubtsov, M. Troyer, and P. Werner. Continuous-time Monte Carlo methods for quantum impurity models. Reviews of Modern Physics 83, 349 (2011).

[2]  A.I. Poteryaev, J.M. Tomczak, S. Biermann, A. Georges, A.I. Lichtenstein, A.N. Rubtsov, T. Saha-Dasgupta, and O.K. Andersen. Enhanced crystal-field splitting and orbital-selective coherence induced by strong correlations in V2O3. Physical Review B 76, 85127 (2007).

[3]  S. Biermann, A.I. Poteryaev, A.I. Lichtenstein, and A. Georges. Dynamical Singlets and Correlation-Assisted Peierls Transition in VO2. Physical Review Letters 94, 26404 (2005).

[4]  A.I. Poteryaev, S.L. Skornyakov, A.S. Belozerov, amd V.I. Anisimov. Specific heat of a binary alloy within the CPA+DMFT method. Physical Review B 91, 195141 (2015).

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