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
Modified local exchange and kinetic energy functionals for atomic systems
β 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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π SIMILAR VOLUMES
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 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 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 KohnαSham ones. The examples studied include atomic systems from He to Ar. The val