| Autor: |
Piris, M., Matxain, J. M., Lopez, X., Ugalde, J. M. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 9/21/2010, Vol. 133 Issue 11, p111101, 4p, 1 Chart, 2 Graphs |
| Abstrakt: |
The positivity conditions for the N-representability of the reduced density matrices are considered to propose a new natural orbital functional. The Piris reconstruction functional, which is based on an explicit form of the two-particle cumulant λ(Δ,Π) is used to reconstruct the two-particle reduced density matrix. A new approach for Π matrix, satisfying rigorously D, Q, and G necessary conditions, leads to Piris Natural Orbital Functional 4 (PNOF4). The theory is applied to the dissociation of selected diatomic molecules. The equilibrium distances, dipole moments, harmonic frequencies, anharmonicity constants, and binding energies of the considered molecules are presented. The values we have obtained are very accurate results comparing with the experimental data. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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