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Gradient expansion of the kinetic energy density functional: Local behavior of the kinetic energy density

โœ Scribed by Danny R. Murphy; Robert G. Parr


Book ID
107732057
Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
207 KB
Volume
60
Category
Article
ISSN
0009-2614

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Gradient expansion of the atomic kinetic
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