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The EMTO code

EMTO-CPA is an all-electron density-functional theory solver based on the Exact Muffin-Tin Orbitals formalism that is developed at KTH Stockholm.

For more information and to get the code, please visit the official EMTO homepage:

emto.gitlab.io/

Key references:

  1. O.K. Andersen, O. Jepsen, and G. Krier, "Exact Muffin-Tin Orbital Theory," in Lectures on Methods of Electronic Structure Calculations, edited by V. Kumar, O.K. Andersen, and A. Mookerjee, World Scientific Publishing Co., Singapore, pp. 63-124 (1994).
  2. L. Vitos, L., J. Kollar, and H.L. Skriver, "Full charge-density scheme with a kinetic-energy correction: Application to ground-state properties of the 4d metals", Phys. Rev. B 55, 13521 (1997).
  3. L. Vitos, H. Skriver, B. Johansson and J. Kollar, "Application of the Exact Muffin-tin Orbitals Theory: the Spherical Cell Approximation ," Comp. Mat. Sci. 18, 24 (2000).
  4. J. Kollar, L. Vitos, H. L. Skriver, "From ASA Towards the Full Potential", in: H. Dreysse (ed.), Lecture Notes in Physics: Electronic Structure and Physical Properties of Solids. Springer-Verlag, Berlin Heidelberg New York Tokyo (2000).
  5. L. Vitos, "Total-energy method based on the exact muffin-tin orbitals theory ," Phys. Rev. B 64, 014107 (2001).
  6. L. Vitos, I.A. Abrikosov, and B. Johansson, "Anisotropic Lattice Distortions in Random Alloys from First-Principles Theory ," Phys. Rev. Lett. 87, 156401 (2001).
  7. L. Vitos, "Computational Quantum Mechanics for Materials Engineers: The EMTO Method and Applications," Springer-Verlag, London (2007).