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Local-scaling transformation version of density functional theory: Application to atoms and diatomic molecules

✍ Scribed by Lude�a, E. V.; Karasiev, V.; L�pez-Boada, R.; Valderrama, E.; Maldonado, J.

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
382 KB
Volume
20
Category
Article
ISSN
0192-8651

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✦ Synopsis

Applications of the local-scaling transformation version of density functional theory, LS-DFT, to atoms and diatomic molecules are presented. In the case of atoms, explicit kinetic-and exchange-energy functionals for first-and second-row atoms at the Hartree᎐Fock level are constructed. The emphasis given in LS-DFT to the symmetry problem, namely, to the inclusion of spin and angular momentum restrictions in energy density functionals, is illustrated by Ž . the construction of explicit energy functionals at the Hartree᎐Fock level for the 1 S, 3 P and 1 D terms of the 1 s 2 2 s 2 2 p 2 configuration of the carbon atom. Also, applications of LS-DFT that go beyond the Hartree᎐Fock method are presented. In this respect, the decomposition of the electron correlation energy into its dynamical and nondynamical parts is analyzed for the case of four-electron atoms and ions. It is shown that a ''reference wave function''-differing from the exact one only in the dynamical correlation energy component-can always be found. Based on this wave function, the correlation energy is partitioned into ''long-range'' and ''short-range'' contributions. A method based on a clusterexpansion technique is advanced for the purpose of treating the dynamical ''short-range'' correlation component. In the case of diatomic molecules, the derivation of coupled first-order integral equations for density transformations of prolate-spheroidal coordinates is discussed. Applications of these density transformations to molecular orbitals involving single atomic functions are

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