P.M. Stefan, M.L. Shek, et al.
Physical Review B
We discuss some new ideas for improving first-principle muffin-tin orbital-type electronic-structure calculations for complex crystals such as ternary and multinary compounds. The new ideas include construction of generalized muffin-tin orbitals and energy-dependent double MTO basis sets, cellular decomposition based on strongly overlapping atomic spheres and evaluation of matrix elements in the residual interstitial region by extrapolation. © 1983 Società Italiana di Fisica.
P.M. Stefan, M.L. Shek, et al.
Physical Review B
F. Herman, W.E. Rudge, et al.
International Journal of Quantum Chemistry
O. Jepsen, F. Herman
Physical Review B
J.R. Leite, B.I. Bennett, et al.
Physical Review B