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On the use of symmetry-adapted crystalline orbitals in SCF-LCAO periodic calculations. I. The construction of the symmetrized orbitals

✍ Scribed by C. M. Zicovich-Wilson; R. Dovesi

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 206 KB
Volume: 67
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)67:5<299::aid-qua3>3.0.co;2-q

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✦ Synopsis

A computational procedure for generating space-symmetry-adapted

Ž .

Bloch functions BF is presented. The case is discussed when BF are built from a basis of Ž w x. local functions atomic orbitals AOs . The method, which is completely general in the sense that it applies to any space group and AOs of any quantum number, is based on the diagonalization of Dirac characters. For its implementation, it does not require as an input character tables or related data, since this information is automatically generated starting from the space group symbol and the AO basis set. Formal aspects of the method, not available in textbooks, are discussed.

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