Download TB-LMTO code with our modifications

The TB-LMTO code was originally developed in the group of Prof. Ole Krogh Andersen at the MPI-FKF, Stuttgart. It aims at performing ab initio electronic structure calculations for realistic materials. The use of linearized muffin-tin orbitals in the tight-binding representation [1,2] leads to a minimal, short-ranged atomic-like basis set yelding a simple interpretation of obtained results. Combined with high computational speed, it permits to treat hundreds of atoms/ions per primitive cell. Utilization simplicity allows one to effectively use it for scientific and educational purposes.

Supplemented functionalities were developed in Ekaterinburg''s group of Prof. Vladimir Anisimov.

  • L(S)DA+U method [3] is used to study magnetic and orbital properties of solids with a long range order. It also permits to evaluate the screened Coulomb interaction via constrain LDA technique.
  • Wannier function construction is implemented in a form of "initial guess" states [4]. Localized atomic-centered orbitals are first projected onto the subspace of Kohn-Sham wave-functions of interest and then the resulting Bloch states are orthogonalzied and transformed to a real space. The obtained Wannier functions are very close to be maximally localized (see, for example, discussion in [4,5]) and are suitable for many practical applications.
  • Slater''s "transition state" method [6] is generalized for a case of periodic crystalline solids and implemented in TB-LMTO code [7] using the basis of Wannier function. The idea of the method is to introduce energy corrections to the occupied and empty Wannier states. The corrections are found numerically by putting each of the Wannier functions into constrain of the "transition state" with half-occupancy.

For more detailed information see references below and documentation.

[1]  O.K. Andersen. Linear methods in band theory. Phys. Rev. B 12, 3060 (1975).

[2]  O.K. Andersen and O. Jepsen. Explicit, First-Principles Tight-Binding Theory. Phys. Rev. Lett. 53, 2571 (1984).

[3]  V.I. Anisimov, F. Aryasetiawan, and A.I. Lichtenstein. First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+ U method. Journal of Physics: Condensed Matter 9, 767 (1997).

[4]  N. Marzari and D. Vanderbilt. Maximally localized generalized Wannier functions for composite energy bands. Phys. Rev. B 56, 12847 (1997).

[5]  Wei Ku, H. Rosner, W.E. Pickett, and R.T. Scalettar. Insulating Ferromagnetism in La4Ba2Cu2O10: An Ab Initio Wannier Function Analysis. Phys. Rev. Lett. 89, 167204 (2002).

[6]  J.C. Slater, Quantum Theory of Molecules and Solids. McGraw-Hill, New York, 1974.

[7]  V.I. Anisimov and A.V. Kozhevnikov. Transition state method and Wannier functions. Phys. Rev. B 72, 075125 (2005).

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