We examine the reliability of first-principles electronic calculations performed with the orthogonalized-plane-wave method and the Gaussian representation of occupied orbitals. A good feature of such a procedure is that the exchange potential in its nonlocal form can be included rigorously and the matrix elements are still in analytic form. As a specific application, we consider the case of argon, and we compare our results with previous calculations.
Hartree-Fock energy levels in solids: Application to argon / Baroni, S.; Grosso, G.; Pastori Parravicini, G.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER. - ISSN 0163-1829. - 23:12(1981), pp. 6441-6447. [10.1103/PhysRevB.23.6441]
Hartree-Fock energy levels in solids: Application to argon
Baroni, S.;
1981-01-01
Abstract
We examine the reliability of first-principles electronic calculations performed with the orthogonalized-plane-wave method and the Gaussian representation of occupied orbitals. A good feature of such a procedure is that the exchange potential in its nonlocal form can be included rigorously and the matrix elements are still in analytic form. As a specific application, we consider the case of argon, and we compare our results with previous calculations.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
