Van der Waals interactions in density functional theory

[摘要] Various density functional methods have been tested for the van der Waals interactions of the rare gas dimers He$msb2, Nesb2$ and Ar$sb2$ as model compounds. Detailed analysis proved that all tested and commonly used functionals are not suitable for an appropriate description of the interactions, even if Hartree-Fock exchange is used in combination with a correlation functional. However, within the framework of long-range density functional theory, van der Waals coefficients are correctly reproduced by a density-density interaction term. Adding these interactions separately to the tested functionals, surprisingly good results are obtained by using exact exchange.

[发布机构] Rice University

[效力级别] chemistry