Hartree-Fock energy levels in solids: Application to argon
- 15 June 1981
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 23 (12) , 6441-6447
- https://doi.org/10.1103/physrevb.23.6441
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.Keywords
This publication has 24 references indexed in Scilit:
- Energy bands and excitons in solid neonPhysical Review B, 1980
- Hartree-Fock energy bands by the orthogonalized-plane-wave method: Lithium hydride resultsPhysical Review B, 1979
- Time-dependent Hartree-Fock formalism for the dielectric functionPhysical Review B, 1979
- Hartree-Fock formalism for solids. I. Reciprocal-lattice expansion for the Hartree-Fock exchange termPhysical Review B, 1978
- Effect of Electronic Correlation on the Energy Bands of Insulating Crystals. Application to ArgonPhysical Review B, 1970
- Crystal Potential and Correlation for Energy Bands in Valence SemiconductorsPhysical Review B, 1966
- Energy Bands for Solid ArgonPhysical Review B, 1964
- Band Structure of Solid ArgonPhysical Review B, 1961
- Electronic wave functions - I. A general method of calculation for the stationary states of any molecular systemProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1950
- A New Method for Calculating Wave Functions in CrystalsPhysical Review B, 1940