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Electron density in metallic crystal as an extremal with moving boundaries

✍ Scribed by Katarzyna Tkacz-Smiech; Wiesław S. Ptak; Andrzej Kolezynski

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
160 KB
Volume
62
Category
Article
ISSN
0020-7608

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✦ Synopsis

The reliability of a variational modeling of electron density in metallic crystal is investigated. The crystal is described within muffin-tin approximation referring to some from the ideas of the divide-and-conquer techniques. The calculations are performed with application of density functional and calculus of variation methods. The problem is formulated as finding a transversal with moving boundaries. Solution of the variational equation formulated for indicates that a first derivative of the electron density must be zero on the border of the muffin tin. An illustrative example of lithium crystal is presented.

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