On the non-existence of maxima in variational computations containing non-linear parameters

✍ Scribed by Yoram Tal; Jacob Katriel

• Publisher: John Wiley and Sons
• Year: 1978
• Tongue: English
• Weight: 207 KB
• Volume: 13
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560130111

✦ Synopsis

Abstract

The homogeneity properties of the kinetic and potential energy operators are used to obtain expressions for the second derivatives of the energy expectation value. These are used to demonstrate that in atoms as well as in molecules in the neighborhood of the equilibrium geometry the variational energy cannot have maxima with respect to the non‐linear parameters.