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.
Highlights
The electron localization function (ELF) was put forth by Becke and Edgecombe [1], and it is used to understand the nature of chemical bonding in molecules and periodic systems [2,3,4,5]
We have implemented the calculation of ELF in the exact muffin-tin orbitals (EMTO) density functional theory (DFT) code
Since EMTO supports the simulation of disordered system using the coherent potential approximation (CPA) formalism, we have implemented the ELF in such a way that it can accommodate CPA calculations
Summary
The electron localization function (ELF) was put forth by Becke and Edgecombe [1], and it is used to understand the nature of chemical bonding in molecules and periodic systems [2,3,4,5]. The idea behind meta-GGAs is to incorporate the ELF information so that the resulting XC functional can distinguish different parts of space based on the bonding type. With this added flexibility, meta-GGAs are presumably more accurate than LDA and GGA XC functionals, which are not ELF aware. We derive equations that are needed in EMTO formalism to compute the ELF and after that present the results of a set of test calculations. These results are compared with previously published literature data in order to verify our implementation
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