American Physical Society;American Physical Society (APS)
摘要:
摘要： The precise description of chemical bonds with different natures is a prerequisite for an accurate electronic structure method. The van der Waals density functional is a promising approach that meets such a requirement. Nevertheless, the accuracy should be assessed for a variety of materials to test the robustness of the method. We present benchmark calculations for weakly interacting molecular complexes and rare-gas systems as well as covalently bound molecular systems, in order to assess the accuracy and applicability of rev-vdW-DF2, a recently proposed variant [I. Hamada, Phys. Rev. B 89, 121103 (2014)] of the van der Waals density functional. It is shown that although the calculated atomization energies for small molecules are less accurate rev-vdW-DF2 describes the interaction energy curves for the weakly interacting molecules and rare-gas complexes, as well as the bond lengths of diatomic molecules, reasonably well. 出版者： American Physical Society (APS) 出版日期： 2015-05-07 出處： Physical Review B, 2015-05, Vol.91 (19) 識別號： ISSN: 1098-0121 識別號： DOI: 10.1103/physrevb.91.195103
