Point Group Symmetries and Gaussian Integration

✍ Scribed by G.W. Fernando; M. Weinert; R.E. Watson; J.W. Davenport

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 238 KB
• Volume: 112
• Category: Article
• ISSN: 0021-9991
• DOI: 10.1006/jcph.1994.1100

✦ Synopsis

A computationally efficient and exact method of symmetrizing a complete set of angular functions using Gaussian integration is prosented. This technique will be useful in situations such as crystal fieldtype calculations, full potential electronic structure calculations, and wherever symmetrized functions of a given irreducible representation are needed. As an example, combinations of spherical harmonics transforming as the completely symmetric irreducible representation are given for all the 32 crystallographic point groups in three dimensions. 'č' 1994 Academic Press. Inc.