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Dependence of Response Functions and Orbital Functionals on Occupation Numbers

✍ Scribed by Kurth, S.; Proetto, C. R.; Capelle, K.


Book ID
126165454
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
98 KB
Volume
5
Category
Article
ISSN
1549-9618

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πŸ“œ SIMILAR VOLUMES


Fractional occupation numbers and densit
✍ R.W. Warren; B.I. Dunlap πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 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