Abstract
The full-potential methodology is presented in this chapter, with details of how the non-spherical electron density and potential are expanded in the muffintin regions, as well as the interstitial region. Details in the implementation of the full-potential linear muffin-tin orbitals (FP-LMTO) method are presented, with a general definition of the mathematical functions used and the symmetry aspects of these functions. The difference between a minimal, double and triple basis set is described, and numerical tests of the convergence of these basis functions are presented.
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Wills, J.M., Alouani, M., Andersson, P., Delin, A., Eriksson, O., Grechnyev, O. (2010). The Full-Potential Electronic Structure Problem and RSPt. In: Full-Potential Electronic Structure Method. Springer Series in Solid-State Sciences, vol 167. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-15144-6_6
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DOI: https://doi.org/10.1007/978-3-642-15144-6_6
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