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metadata.dc.type: | Artigo de Periódico |
Title: | Functional analysis concepts and Hartree-Fock instability conditions |
Other Titles: | Journal of Mathematical Chemistry |
Authors: | Silva, G. Magela e Malbouisson, L. A. C. Brito, A. Naves de Vianna, J.D.M. |
metadata.dc.creator: | Silva, G. Magela e Malbouisson, L. A. C. Brito, A. Naves de Vianna, J.D.M. |
Abstract: | Concepts of functional analysis, namely, regular points, tangent subspaces, constraint surfaces, Lagrangian matrix restricted to the tangent subspace of a constraint surface, are presented in connection with the Hartree-Fock (HF) problem. The energy functional in LCAO approximation is considered to be a polynomial function of several variables subject to subsidiary conditions. General HF equations and instability conditions for the unrestricted Hartree- Fock (UHF) solutions are derived from this standpoint. |
Publisher: | Journal of Mathematical Chemistry |
URI: | http://www.repositorio.ufba.br/ri/handle/ri/13171 |
Issue Date: | 1993 |
Appears in Collections: | Artigo Publicado em Periódico (FIS) |
Files in This Item:
File | Description | Size | Format | |
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777777777777777.pdf | 782,74 kB | Adobe PDF | View/Open |
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