Linear Muffin Tin Orbital method with multiple orbitals per L channel

F. Aryasetiawan and O. Gunnarsson
Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany

A method for calculating both the valence and high lying conduction bandstructure of a solid is developed. The basis functions are Linear Muffin-Tin Orbitals with multiple orbitals per angular momentum channel corresponding to different energies. In contrast to the conventional panelling method, our method treats the valence and conduction bands on equal footing so that the wavefunctions are orthogonal, which avoids the non-orthogonality problem when calculating transition matrix elements between occupied and unoccupied states and the discontinuity in the bandstructure. An empty lattice test reproduces the free-electron band up to at least $50\;eV$. The method is applied to Nickel and a comparison with a different approach based on a modified Linear Augmented Plane Wave method is made.

Physical Review B 49, 7219 (1994).

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