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Utilization of deformations in molecular quantum chemistry and application to density functional theory

✍ Scribed by Olivier Bokanowski; Benoît Grebert

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
217 KB
Volume
68
Category
Article
ISSN
0020-7608

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✦ Synopsis

The aim of this article is to present in a way accessible to most quantum chemists a general mathematical method which consists in deforming wave functions Ž . and density functions in the spirit of the local scaling transformation . This deformation method allows us to obtain several new results, including a characterization of the set of Ž wave functions that have the same given density function which gives a new insight on Ž .. a result of G. Zumbach and K. Maschke, Phys. Rev. A 28, 544 1983 and an Nrepresentability result where symmetry is taken into account. We also propose new theoretical ways to generate approximations of the exact density functional and give a numerical example.

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