Electron localization function implementation in the exact muffin-tin orbitals method

Abstract

We report implementation of the electron localization function (ELF) within the exact muffin-tin orbitals (EMTO) formalism. The ELF is often used to study the nature of electronic bonding in different types of materials, and it is also an important ingredient in meta-generalized gradient approximations, which are one of the classes of exchange-correlation functionals. The correctness of the ELF implementation is verified with test calculations and comparison with previous literature results. The implementation supports not only regular ordered systems but also disordered systems that have been calculated using the coherent potential approximation method.

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