Convergence problem in ab initio crystal orbital calculations

✍ Scribed by Alfred Karpfen

• Book ID: 104580323
• Publisher: John Wiley and Sons
• Year: 1981
• Tongue: English
• Weight: 391 KB
• Volume: 19
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560190634

✦ Synopsis

Abstract

The various computational procedures for treating the problem of lattice summations in ab initio crystal orbital calculations are briefly reviewed and the cutoff problem is discussed. Several numerical examples are presented for demonstrating the fast convergence of the total energy per unit cell with respect to the inclusion of further neighbors' interactions, in case reasonable cutoff procedures are applied. The importance of electrostatic considerations for the interpretation of long range effects is stressed.