1303.6185 (Fabien Tran et al.)

Nonlocal van der Waals functionals: The case of rare-gas dimers and
solids    [PDF]

Fabien Tran, Jürg Hutter

Recently, the nonlocal van der Waals (vdW) density functionals [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)] have attracted considerable attention due to their good performance for systems where weak interactions are important. Since the physics of dispersion is included in these functionals, they are usually more accurate and show less erratic behavior than the semilocal and hybrid methods. In this work, several variants of the vdW functionals have been tested on rare-gas dimers (from He2 to Kr2) and solids (Ne, Ar, and Kr) and their accuracy compared to standard semilocal approximations supplemented or not by an atom-pairwise dispersion correction [Grimme et al., J. Chem. Phys. 132, 154104 (2010)]. An analysis of the results in terms of energy decomposition is also provided.

View original: http://arxiv.org/abs/1303.6185