ISSN:
0020-7608
Keywords:
electron density
;
muffin tin
;
variational problem
;
tranversality condition
;
metallic crystal
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 ρ 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. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 543-549, 1997
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
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