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Electron density in metallic crystal as an extremal with moving boundaries
Author(s) -
TkaczSmiech Katarzyna,
Ptak Wiesław S.,
Kolezynski Andrzej
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)62:5<543::aid-qua10>3.0.co;2-6
Subject(s) - crystal (programming language) , electron density , tin , wigner crystal , electron , derivative (finance) , density functional theory , metal , physics , mathematics , condensed matter physics , chemistry , mathematical physics , quantum mechanics , computer science , organic chemistry , financial economics , economics , programming language
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