Including screening in van der Waals corrected density functional theory calculations: the case of atoms and small molecules physisorbed on graphene

Pier Luigi Silvestrelli; Alberto Ambrosetti

doi:10.1063/1.4869330

Including screening in van der Waals corrected density functional theory calculations: the case of atoms and small molecules physisorbed on graphene

J Chem Phys. 2014 Mar 28;140(12):124107. doi: 10.1063/1.4869330.

Authors

Pier Luigi Silvestrelli¹, Alberto Ambrosetti¹

Affiliation

¹ Dipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I-35131 Padova, Italy and DEMOCRITOS National Simulation Center of the Italian Istituto Officina dei Materiali (IOM) of the Italian National Research Council (CNR), Trieste, Italy.

PMID: 24697424
DOI: 10.1063/1.4869330

Abstract

The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H2, H2O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.