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Density-functional theory with effective potential expressed as a direct mapping of the external potential: Applications to atomization energies and ionization potentials.
- Source :
- Journal of Chemical Physics; 12/21/2006, Vol. 125 Issue 23, p234111, 10p, 6 Charts, 4 Graphs
- Publication Year :
- 2006
-
Abstract
- In this paper the authors further develop and apply the direct-mapping density functional theory to calculations of the atomization energies and ionization potentials. Single-particle orbitals are determined by solving the Kohn-Sham [Phys. Rev. A. 140, 1133 (1965)] equations with a local effective potential expressed in terms of the external potential. A two-parametric form of the effective potential for molecules is proposed and equations for optimization of the parameters are derived using the exchange-only approximation. Orbital-dependent correlation functional is derived from the second-order perturbation theory in its Mo\ller-Plesset-type zeroth-order approximation based on the Kohn-Sham orbitals and orbital energies. The total atomization energies and ionization potentials computed with the second-order perturbation theory were found to be in agreement with experimental values and benchmark results obtained with ab initio wave mechanics methods. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 125
- Issue :
- 23
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 23556184
- Full Text :
- https://doi.org/10.1063/1.2403863