## Abstract A new program for band structure calculations of periodic one‐dimensional systems has been constructed. It is distinguishable from other codes by the efficient two‐electron integral evaluation and the integration schemes of the density matrix in the first Brillouin zone. The computation
✦ LIBER ✦
Comments on the QUAD scheme for electronic band structure calculations
✍ Scribed by G Gilat; F Herman
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 365 KB
- Volume
- 67
- Category
- Article
- ISSN
- 0003-4916
No coin nor oath required. For personal study only.
✦ Synopsis
The QUAD and the Gilat-Raubenheimer schemes for calculating densities of states are discussed on a comparative basis. A semiquantitative analysis is drawn to enable such a comparison for tests of accuracy and convergence.
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The fist-prinaples numcrad dlscretc varIaflona1 method was employed to study the electrontc structure olCuz, using the So appro\tm;ll~on for the exchange tntetactlon. Oneelectron eigenvahtes and ionization potentnls are given. Results are dacussed tn the framework of the appro\imatlons used, and com