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Modified local exchange and kinetic energy functionals for atomic systems

✍ Scribed by P. Fuentealba


Book ID
114142076
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
752 KB
Volume
390
Category
Article
ISSN
0166-1280

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Atomic kinetic- and exchange-energy func
✍ R. LΓ³pez-Boada; V. Karasiev; E. V. LudeΓ±a; R. Colle πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 183 KB

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

Non-local exchange and local Coulomb cor
✍ O.V. Gritsenko; A. Rubio; L.C. BalbΓ‘s; J.A. Alonso πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 487 KB

A new non-local exchange energy functionalE,[ n] is developed within the weighted density approximation (WDA) and a local Coulomb correlation energy functional EJn] is developed within the local density approximation (LDA) for the calculation of ground state energies. Both fimctionals include novel

Further evidence of the conjoint correct
✍ P. Fuentealba; O. Reyes πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 244 KB

Further evidence is shown that a kinetic energy functional can be used as an exchange energy functional and, conversely, exchange used as a kinetic energy functional, with a proper transformation of energy as a functional of the density. We have used functionals with two adjustable parameters to det

Self-consistent field calculations using
✍ MoscardοΏ½, F.; PοΏ½rez-JimοΏ½nez, Angel J. πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 322 KB πŸ‘ 1 views

Self-consistent field calculations are done using two-body density functionals for the correlation energy. The corresponding functional derivatives are obtained and used in pseudo-eigenvalue equations analogous to the Kohn᎐Sham ones. The examples studied include atomic systems from He to Ar. The val