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Existence and application of localized Hartree-Fock states

โœ Scribed by E. Domany; J. Katriel; M.W. Kirson


Book ID
103769640
Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
209 KB
Volume
48
Category
Article
ISSN
0375-9601

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New โ€œlocalized orbitalsโ€ appropriate for
โœ Jun Maki; Hiroya Yamagishi; Takeshi Noro; Fukashi Sasaki; Yuicihi Yamamoto ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 721 KB

In this work, we propose a new orbital set based on density matrices of subsystems. Most of the resultant orbitals are localized in the subsystems and resemble the natural orbitals of the subsystems. Correlation between two electrons, each in a distant localized orbital, should be small and the corr