ISSN:
0020-7608
Keywords:
density functional theory
;
local-scaling transformations
;
kinetic-energy functionals
;
exchange-energy functionals
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Using several types of simple generating orbitals, explicit expressions for the kinetic-energy functional Ts[ρ] and the exchange functional Ex[ρ] were generated in the context of the local-scaling transformation version of density functional theory. The variational parameters in these orbitals were optimized by a minimization of either the kinetic-energy functional (Kohn-Sham procedure) or the total-energy functional (Hartree-Fock procedure) corresponding to a single Slater determinant. The results obtained for several atoms show that the present kinetic-energy functionals yield values whose percent error is at least an order of magnitude smaller than that of the best available functionals. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 503-512, 1998
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
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