A comparative study of isodensity surfaces using ab initio and ASA density functions

Abstract:

In this article, we report a visual comparison between several of the available methods for constructing electronic density functions. The density forms studied include ab initio, atomic shell approximation, and promolecular densities. A graphical comparison is made for six different molecules at different levels of density function values. The differences between the various density functions are analysed by considering a molecular quantum self-similarity measure and the required computational time for all molecules at all computation levels is considered. (C) 1999 by Elsevier Science Inc.

Año de publicación:

1998

Keywords:

• Promolecular densities
• Atomic shell approximation densities
• Ab initio densities
• Molecular quantum similarity measures
• Marching cubes algorithm

Fuente:

scopus