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Natural orbitals and occupation numbers in the coherent density fluctuation model

โœ Scribed by A. N. Antonov; E. N. Nikolov; I. Zh. Petkov; Chr V. Christov; P. E. Hodgson


Book ID
112903844
Publisher
Springer-Verlag
Year
1989
Weight
724 KB
Volume
102
Category
Article
ISSN
0369-3546

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Fractional occupation numbers and densit
โœ R.W. Warren; B.I. Dunlap ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 476 KB

Gradients of the total energy with respect to nuclear displacements using fractionally occupied orbitals within a linear combination of Gaussian-type orbitals density-functional theoretical approach are discussed. Expressions for the gradient in the fractional occupation number solution as well as f