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

GROSSO, GIUSEPPE;
1981

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.
Baroni, S; Grosso, Giuseppe; PASTORI PARRAVICINI, G.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11568/6540
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