The electronic structure of noble-gas solids is calculated within density functional theory's exact-exchange method (EXX) and compared with the results from the local-density approximation (LDA). It is shown that the EXX method does not reproduce the fundamental energy gaps as well as has been reported for semiconductors. However, the EXX-Kohn-Sham energy gaps for these materials reproduce about 80 % of the experimental optical gaps. The structural properties of noble-gas solids are described by the EXX method as poorly as by the LDA one. This is due to missing Van der Waals interactions in both, LDA and EXX functionals.
@article{arxiv.cond-mat/0307751,
title = {Exact-exchange density-functional calculations for noble-gas solids},
author = {R. J. Magyar and A. Fleszar and E. K. U. Gross},
journal= {arXiv preprint arXiv:cond-mat/0307751},
year = {2007}
}