EXACT EXCHANGE-ONLY DENSITY-FUNCTIONAL THEORY BY MEANS OF LOCAL-SCALING TRANSFORMATIONS

Citation
Ev. Ludena et al., EXACT EXCHANGE-ONLY DENSITY-FUNCTIONAL THEORY BY MEANS OF LOCAL-SCALING TRANSFORMATIONS, Journal of molecular structure. Theochem, 330, 1995, pp. 33-39
Citations number
32
Categorie Soggetti
Chemistry Physical
ISSN journal
01661280
Volume
330
Year of publication
1995
Pages
33 - 39
Database
ISI
SICI code
0166-1280(1995)330:<33:EEDTBM>2.0.ZU;2-K
Abstract
The density-constrained variation of the kinetic energy of a non-inter acting system carried out within the framework of local-scaling transf ormations is employed in the present work for the purpose of determini ng exchange-only Kohn-Sham orbitals for the beryllium atom as well as the Kohn-Sham exchange-only correlation potential. The starting basis functions are those of Clementi-Roetti and Raffenetti-types. We have a lso performed an optimization via a density-driven method. The resulti ng exchange-only potentials for the examples studied are almost indist inguishable from the Talman-Shadwick potential for the beryllium atom.