Abstract and subjects
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.