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Atomic kinetic- and exchange-energy functionals by means of local-scaling transformations

✍ Scribed by R. López-Boada; V. Karasiev; E. V. Ludeña; R. Colle

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
183 KB
Volume
69
Category
Article
ISSN
0020-7608

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✦ Synopsis

Using several types of simple generating orbitals, explicit expressions for w x w x the kinetic-energy functional T and the exchange functional E 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 Ž . kinetic-energy functional Kohn᎐Sham procedure or the total-energy functional Ž . 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.

📜 SIMILAR VOLUMES

Generation of explicit electron correlat
Generation of explicit electron correlation functional by means of local scaling transformations
✍ R. López-Boada; E. V. Ludeña; V. Karasiev; R. Colle 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 202 KB

We discuss in the present work the treatment of electron correlation within the context of the local scaling transformation version of density functional theory. This is done by resorting to a locally scaled transcorrelated Hamiltonian of Boys and w Ž .x Handy S. F. Boys and N. C. Handy, Proc. Roy.

Local-scaling transformation version of
Local-scaling transformation version of density functional theory: Application to atoms and diatomic molecules
✍ Lude�a, E. V.; Karasiev, V.; L�pez-Boada, R.; Valderrama, E.; Maldonado, J. 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 382 KB 👁 2 views

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

Hartree–Fock calculations in the context
Hartree–Fock calculations in the context of the local-scaling transformation version of density functional theory. Applications to the Lithium and Beryllium atoms
✍ R. López-Boada; E. V. Ludeña 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 209 KB 👁 2 views

We advance a reformulation of the Hartree᎐Fock problem in the context of the local-scaling transformation version of density functional theory. Explicit functionals of the energy are obtained. These functionals are expressed in terms of both the one-particle density and the local-scaling transformat