We present in this work self-consistent density functional theory DFT calculations on atomic electron affinities performed with nonlocal exchange and a local Coulomb correlation functionals. The exchange functionals are the weighted spin-density Ž . Ž . approximation WSDA symmetrized following the i
Density functional theory of atomic structure. I. Exchange and correlation potentials for two-electron atoms
✍ Scribed by Darwin W. Smith; Salem Jagannathan; George S. Handler
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 421 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
In this article, we derive the analytical asymptotic structure in the Ž . classically forbidden region of atoms of the Kohn᎐Sham KS theory exchange᎐correlation Ž . KS w x Ž . KS w x potential defined as the functional derivative r s ␦ E r␦ r , where E is xc xc xc Ž . the KS exchange᎐correlation ene
The shell structure of a selected number of atoms is studied using the average local electrostatic potential function V(r)/p(r) and Gaussian type orbitals. In addition, the influence of electron correlation on this function is discussed: these effects are shown to be small and can be neglected in co