Related papers: Density-functional model for van der Waals interac…
Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions and other bonding. Here we present a first-principles density…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…
In this paper we formulate a nonlocal density functional theory of inhomogeneous water. We model a water molecule as a couple of oppositely charged sites. The negatively charged sites interact with each other through the Lennard-Jones…
We review the screening nature and many-body physics foundation of the van der Waals density functional (vdW-DF) method, a systematic approach to construct truly nonlocal exchange-correlation energy density functionals. To that end we…
Exploring the role of van der Waals (vdW) forces on the adsorption of molecules on extended metal surfaces has become possible in recent years thanks to exciting developments in density functional theory (DFT). Among these newly developed…
A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91, 126402…
The nonlocal van der Waals (NL-vdW) functionals [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)] are being applied more and more frequently in solid-state physics, since they have shown to be much more reliable than the traditional…
A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which…
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is in part motivated by the technological promise of layered…
A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In this work we demonstrate the importance of collective van…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, common approaches fail to describe dispersion forces, an…
In a framework for long-range density-functional theory we present a unified full-field treatment of the asymptotic van der Waals interaction for atoms, molecules, surfaces, and other objects. The only input needed consists of the electron…
The dispersion component of the van der Waals (vdW) interaction in low-dimensional metals is known to exhibit anomalous "Type-C non-additivity" [Int. J. Quantum Chem. 114, 1157 (2014)]. This causes dispersion energy behavior, at…
Large biomolecular systems, whose function may involve thousands of atoms, cannot easily be addressed with parameter-free density functional theory (DFT) calculations. Until recently a central problem was that such systems possess an…
Using fourth-order perturbation theory, a general formula for the van der Waals potential of two neutral, unpolarized, ground-state atoms in the presence of an arbitrary arrangement of dispersing and absorbing magnetodielectric bodies is…
The cohesive energy, equilibrium lattice constant, and bulk modulus of noble metals are computed by different van der Waals-corrected Density Functional Theory methods, including vdW-DF, vdW-DF2, vdW-DF-cx, rVV10 and PBE-D. Two…
The van der Waals (vdW) interaction plays a prominent role between neutral objects at separations where short ranged chemical forces are negligible. This type of dispersive coupling is determined by the interplay between geometry and…
The method recently developed to include Van der Waals interactions in the Density Functional Theory by using the Maximally-Localized Wannier functions, is improved and extended to the case of atoms and fragments weakly bonded (physisorbed)…
We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as…