A real-space construction of the Hamiltonian in the recently proposed first-principles tight-binding linear muffin-tin orbital method is presented. This approach does not require any crystal symmetry and thus may be used also for electronic structure calculations in amorphous materials. Its efficiency and accuracy are illustrated for crystals where a detailed comparison with a standard reciprocal-space technique may be performed, and for amorphous solids.
 

Zeitschrift fur Physikalische Chemie, Neue Folge, 157 515-20, 1988.