Reduced density matrix equations and functionals for correlation energy
β Scribed by L. Cohen; P. Santhanam; C. Frishberg
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 480 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
## Abstract Formulas are presented for the evaluation of the secondβorder reduced density matrix for correlated wave functions, including wave functions constructed from pairwise nonorthogonal orbitals. Numerical results are provided for the correlation holes and conditional nuclear spin densities
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
Several different versions of density functional theory (DFT) that satisfy Hohenberg-Kohn theorems are characterized by different definitions of a reference or model state determined by an N-electron ground state. A common formalism is developed in which exact Kohn-Sham equations are derived for sta