The Hartree-Fock band structures of krypton and xenon are calculated from first principles, using the Gaussian orthogonalized plane wave method. This method, which exploits the Gaussian representation of occupied orbitals, allows to include the exchange potential in its nonlocal from. As a side-product, it is shown that some drawbacks, erroneously attributed to the OPW method, disappear if appropriate care is done in describing core states and the consequent orthogonalization effects.

ENERGY-BANDS OF KRYPTON AND XENON WITH THE GOPW METHOD

GROSSO, GIUSEPPE;
1982

Abstract

The Hartree-Fock band structures of krypton and xenon are calculated from first principles, using the Gaussian orthogonalized plane wave method. This method, which exploits the Gaussian representation of occupied orbitals, allows to include the exchange potential in its nonlocal from. As a side-product, it is shown that some drawbacks, erroneously attributed to the OPW method, disappear if appropriate care is done in describing core states and the consequent orthogonalization effects.
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/11568/3070
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