Self-consistent calculation of the band structure of copper by the LMTO method

Conclusion

In our paper we have presented an effective self-consistent procedure which has been applied to the calculation of the electronic structure of copper. The results attest to the high stability of this procedure. The method of previously attaining atomic self-consistency makes possible a substantial reduction of the volume of band-structure calculations and, therefore, of the total time of the SC procedure. It has thus become possible to carry out calculations with good accuracy for a number of physical properties and the binding energy of metals on medium-sized computers. It must be pointed out that the self-consistent calculation of the band structure with prior attainment of atomic self-consistency is also possible in other methods of constructing the band structure.