Use of representative points of the Brillouin zone for the self‐consistent calculations of solids in the large unit cell approach

For the self‐consistent (SC) calculation of solids an approach is suggested combining the “large unit cell” method with the theory of representative (special) pointsin the Brillouin zone. In the framework of the approach suggested the SC calculation of a solid can be realized by the self‐consistent methods developed for molecules. As an example cubic LiH, MgO, and KCl crystals are considered having face‐centered Bravais lattice. The SCCC (self‐consistent charge configuration) procedure used in molecular calculations is modified to be applicable for solids. Basing on the results obtained the character of the chemical bonding in the crystals considered is discussed.