On the use of symmetry-adapted crystalline orbitals in SCF-LCAO periodic calculations. II. Implementation of the self-consistent-field scheme and examples

Abstract

The use of symmetry-adapted crystalline orbitals (SACOs) in self-consistent-field (SCF) schemes for infinite periodic systems is discussed and documented with reference to many examples. The symmetry information generated during the SACOs construction is used to illustrate some particular features of the computational procedure at special points in the brillouin zone (BZ). An example is also given for the description in terms of irreducible representations of the beryllium band structure. It is shown that the exploitation of point symmetry reduces the cost of the SCF process by more than one order of magnitude in systems with a large number of atoms per unit cell and high number of point symmetry operators. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 311–320, 1998