Non-local energy density functional for atoms and metal clusters
β Scribed by Puente, A.; Casas, M.
- Book ID
- 121332152
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 536 KB
- Volume
- 2
- Category
- Article
- ISSN
- 0927-0256
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π SIMILAR VOLUMES
Density Functional Theory is used to study the influence of to the system, a simple expression is proposed to estimate its value from the eigenenergies of the frontier levels in neutral the size of copper clusters modeling the Cu(100) surface, on the electronic properties: ionization potential, elec
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