A method of describing the nonlocality of the exchange and correlation energy and potential is used in a self-consistent spinless atomic calculation. The exchange and correlation potential V is analytically written and used in the calculation of the total energies and orbitals eigenvalues of the self-consistent Kohn-Sham equations for the atomic case. The results for the lighter atoms and for other examples are discussed and compared with the results obtained within the framework of the local-density approximation (LDA). We also present an analysis of the shape and asymptotic behavior of the potentials. A comparison of the outcome of the method with the results of LDA, Hartree-Fock calculations, and other approximate descriptions of nonlocality effects clearly indicates the power of the method.
Density functional calculation of atomic structure with non-local exchange and correlation / Ossicini, Stefano; Bertoni, Carlo Maria. - In: PHYSICAL REVIEW A, GENERAL PHYSICS. - ISSN 0556-2791. - STAMPA. - 31(1985), pp. 3550-3556.
Data di pubblicazione: | 1985 |
Titolo: | Density functional calculation of atomic structure with non-local exchange and correlation |
Autore/i: | Ossicini, Stefano; Bertoni, Carlo Maria |
Autore/i UNIMORE: | |
Rivista: | |
Volume: | 31 |
Pagina iniziale: | 3550 |
Pagina finale: | 3556 |
Citazione: | Density functional calculation of atomic structure with non-local exchange and correlation / Ossicini, Stefano; Bertoni, Carlo Maria. - In: PHYSICAL REVIEW A, GENERAL PHYSICS. - ISSN 0556-2791. - STAMPA. - 31(1985), pp. 3550-3556. |
Tipologia | Articolo su rivista |
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