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A new form for the kinetic energy-density functional for many-electron systems
- Source :
- Chemical Physics Letters. 111:79-81
- Publication Year :
- 1984
- Publisher :
- Elsevier BV, 1984.
-
Abstract
- A new simple form for the atomic kinetic energy-density functional ( t ) is proposed as a sum of the Thomas-Fermi term and a radial correction term, namely, t [ p ] = (3/10) (3π 2 ) 2/3 p 5/3 - ( 1/40 )( r ·▽ p )/ r 2 , where the first term is the Thomas-Fermi term and p ( r ) is the Hartree-Fock atomic density. The correction term is part of the -(1/4)▽ 2 p term which occurs in the kinetic energy density; it adds mainly terms of O( Z 2 ) and O( Z 5/3 ) to the Z 7/3 atomic Thomas-Fermi energy. The above form generally displays improved local and global behaviour for atomic kinetic energies. Besides satisfying the virial theorem, it gives rise to chemical binding in molecules.
Details
- ISSN :
- 00092614
- Volume :
- 111
- Database :
- OpenAIRE
- Journal :
- Chemical Physics Letters
- Accession number :
- edsair.doi.dedup.....1e9d4a36a9ba98238c8f515517f07954