The new kinetic energy functional recently proposed by Plindov and Pogrebnya is analyzed by calculating total atomic energies for the corresponding model using the one-third power of a density constructed from a summation of decaying exponentials. As the number of terms in the summation increases, t
Generalized gradient approximation for the fermion kinetic energy as a functional of the density
β Scribed by John P. Perdew
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 323 KB
- Volume
- 165
- Category
- Article
- ISSN
- 0375-9601
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π SIMILAR VOLUMES
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
Three popular approximations to density functional theory are used to calculate equilibrium bond lengths, atomization energies, and vibrational frequencies of 10 rare-gas diatomic molecules. We investigated the results for the local density Ε½ . approximation LDA , the PerdewαWang 91 generalized-grad
Polynomial and Pade representations of the kinetic energy component αΊ x w x T of the correlation energy density functional E are presented in this article. Two c c w x approximate local formulas similar to the Wigner form for E are investigated for c w x T . Applications of these formulas along with