Using a van der Waals density functional vdW-DF Phys. Rev. Lett. 92, 246401 2004 , we perform ab initio calculations for the adsorption energy of benzene Bz on Cu 111 as a function of lateral position and height. We find that the vdW-DF inclusion of nonlocal correlations responsible for dispersive interactions changes the relative stability of eight binding-position options and increases the bi...

A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers–Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to i...

Using first principle methods, we study the mechanical properties of monolayer and bilayer graphene with 50% and 100% coverage of hydrogen. We employ the vdW-DF, vdW-DF-C09x, and vdW-DF2-C09x van der Waals functionals for the exchange correlation interactions that give significantly improved interlayer spacings and energies. We also use the PBE form for the generalized gradient corrected exchan...

Volume dependence of the total energy and vibrational properties of crystalline l,3,5-trinitro-l,3,5-triazine (RDX) are calculated using the density functional theory (DFT). For this molecular crystal, properties calculated with a generalized gradient approximation to the exchange-correlation energy differ drastically from experimental values. This discrepancy arises from the inadequacy in trea...

Sublimation energy is one of the most important properties of molecular crystals, but it is difficult to study, because the attractive long-range van der Waals (vdW) interaction plays an important role. Here, we apply efficient semilocal density functional theory (DFT), corrected with the dynamically screened vdW interaction (DFT + vdW), the Rutgers-Chalmers nonlocal vdW-DF, and the pairwise-ba...

Density Functional Theory (DFT) is one of the most reliable and widespread methods for the study of structure and electronic properties of materials through computers. The theory is exact in principle but for practical purposes an approximation for the exchange-correlation energy a small but crucial part of the total energy must be used. The most widely used approximations go under the name of ...

A recently developed ab initio van der Waals density functional (vdWDF) [1] includes long-range dispersion forces at an electronic level. It promises to extend large-scale electronic structure calculations to the realm of soft and sparse matter. Consequently, it has spurred many studies on supramolecular systems including molecular dimers, physisorption systems, and polymer bundles [2]. We inve...

Periodic density functional theory (DFT) has been used to study the coadsorption of hydrogen and benzene on Pd(111). The most stable coverages are predicted by constructing the thermodynamic phase diagram as a function of gas-phase temperature and pressure. The common approximation that neglects vibrational contributions to the surface Gibbs free energy, using the PW91 functional, is compared t...

Understanding the interaction between water and ceria surfaces is crucial in many catalytic applications. For the clean CeO2(111) surface, density functional theory (DFT) calculations using different generalized gradient approximations (GGAs) to the exchange-correlation functional and the DFT(GGA)+U method have found that the most stable configuration is on top of a surface cerium atom. However...

Sparse matter is abundant and has both strong local bonds and weak nonbonding forces, in particular nonlocal van der Waals (vdW) forces between atoms separated by empty space. It encompasses a broad spectrum of systems, like soft matter, adsorption systems and biostructures. Density-functional theory (DFT), long since proven successful for dense matter, seems now to have come to a point, where ...