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Study of some surface properties using a simple gradient expansion of the kinetic energy density functional

โœ Scribed by O. H. Mobarek; M. R. Arafah


Book ID
112752997
Publisher
Italian Physical Society
Year
1990
Tongue
English
Weight
326 KB
Volume
12
Category
Article
ISSN
0392-6737

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๐Ÿ“œ SIMILAR VOLUMES


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โœ Wen-Ping Wang; Robert G. Parr; Danny R. Murphy; George A. Henderson ๐Ÿ“‚ Article ๐Ÿ“… 1976 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 368 KB

It IS dcmonstratcd th.!t the ground-state atomic kinetic energy functlonal T[p] , wluxe p is the electron density, can bc computed to surprrsing accuracy from the truncated gradient cupanslon: T[p] = To[pJ + Tz [p] f Tq[pj, wrth To[p] = 1\_:(3n2)2'3 1~"~ dT. Tz[P] = +2 JW/J)~P-~ dr, and 'T,4 [p] giv

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The model membrane, whose surfaces are maintained at the differing surface potentials, V 1 and V 2 , on its inner and outer surfaces, that has been studied previously is extended to include explicit solvent molecules. The solvent primitive model, where the solvent molecules are treated as hard spher