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- W2002023173 abstract "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" @default.
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- W2002023173 date "1997-01-01" @default.
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- W2002023173 title "Electron density in metallic crystal as an extremal with moving boundaries" @default.
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- W2002023173 doi "https://doi.org/10.1002/(sici)1097-461x(1997)62:5<543::aid-qua10>3.0.co;2-6" @default.
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