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 / Baroni, S.; Grosso, G.; Pastori Parravicini, G.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER. - ISSN 0163-1829. - 29:6(1984), pp. 2891-2895. [10.1103/PhysRevB.29.2891]
Many-body effects on the electron states of solid argon
Baroni, S.;
1984-01-01
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.