We consider many-body effects on the band structure of solid argon within the Coulomb-hole-plus-screened-exchange approximation, and with the use of a basis set of orthogonalized plane waves. The difficulties inherent to the nonlocal character of the self-energy operator are over-come by expressing the crystal density matrix in terms of localized Gaussian functions. A major advantage of this technique is that all the matrix elements necessary to perform the correlated band-structure calculation can be computed analytically. Our results for the case of argon are compared with experiments and with previous theoretical works.

MANY-BODY EFFECTS ON THE ELECTRON-STATES OF SOLID ARGON

GROSSO, GIUSEPPE;
1984

Abstract

We consider many-body effects on the band structure of solid argon within the Coulomb-hole-plus-screened-exchange approximation, and with the use of a basis set of orthogonalized plane waves. The difficulties inherent to the nonlocal character of the self-energy operator are over-come by expressing the crystal density matrix in terms of localized Gaussian functions. A major advantage of this technique is that all the matrix elements necessary to perform the correlated band-structure calculation can be computed analytically. Our results for the case of argon are compared with experiments and with previous theoretical works.
Baroni, S; Grosso, Giuseppe; PASTORI PARRAVICINI, G.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11568/6064
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