Quantum ESPRESSO (www.quantum-espresso.org) is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. 

We have implemented [1] an interface between the pseudopotential approach and DMFT scheme: energy of interest Hamiltonian construction in Wannier functions basis could be done at the end of a regular self-consistent DFT calculation.

The developed set of codes allow one to:

  • Construct localized Wannier functions that describe electronic states for a chosen set of energy bands. The Wannier functions are constructed in a simplified projection procedure. The only input information necessary for the projection is a symmetry of localized states and an energy window where the energy bands of interest are located. 
  • Analyse resulted basis (Wannier) functions. Plot the wavefunctions distribution in 3d and decompose the basis function into atomic orbitals of neighbouring atoms.
  • Export the low-dimentional model Hamiltonian in the basis of Wannier functions.
  • Calculate Hund''s and Coulomb interaction parameters (U and J) from the first principles for a specified compound and the chosen set of Wannier functions [2]. 

All described features are included into the official Quantum ESPRESSO release that could be downloaded from QE site. The only thing - an export of the Hamiltonian and crystal structure data into the newest AMULET file format is not published yet. To obtain the source code with this feature one can email to Dmitry Korotin (This email address is being protected from spambots. You need JavaScript enabled to view it.) or wait for the next QE release.

[1] D. Korotin, A. V. Kozhevnikov, S. L. Skornyakov, I. Leonov, N. Binggeli, V. I. Anisimov, and G. Trimarchi, Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials. Eur. Phys. J. B 65, 91 (2008).

[2] V. I. Anisimov, D. M. Korotin, M. A. Korotin, A. V Kozhevnikov, J. Kuneš, A. O. Shorikov, S. L. Skornyakov, and S. V Streltsov, Coulomb repulsion and correlation strength in LaFeAsO from density functional and dynamical mean-field theories. J. Phys. Condens. Matter 21, 075602 (2009).

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