Related papers: Towards superior van der Waals density functionals…

Proper inclusion of van der Waals (vdW) interactions in theoretical simulations based on standard density functional theory (DFT) is crucial to describe the physics and chemistry of systems such as organic and layered materials. Many…

A recent paper [J. Chem. Phys. 132, 134705 (2010)] illustrated the potential of the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004)] for efficient first-principle accounts of structure and cohesion in…

Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…

Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…

Since the development of the nonlocal correlation functional vdW-DF, the family of van der Waals density functionals has grown to better describe a wide variety of systems. A recent generation of the vdW-DF family, vdW-DF3, featured a…

The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…

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…

The past few years has brought renewed focus on the physics behind the class of materials characterized by long-range interactions and wide regions of low electron density, sparse matter. There is now much work on developing the appropriate…

The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory (DFT). One proposed approach, the van der Waals density functional…

The dispersive interaction between nanotubes is investigated through ab initio theory calculations and in an analytical approximation. A van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92, 246401 (2004)] is used to determine and…

We have derived and implemented a stress tensor formulation for the van derWaals density functional (vdW-DF) with spin-polarization-dependent gradient correction (GC) recently proposed by the authors [J. Phys. Soc. Jpn. 82, 093701 (2013)]…

The description of the molecular solid phase of O$_2$, especially its ground-state antiferromagnetic insulating phase, is known to be quite unsatisfactory within the conventional local and semilocal density functional approximations used in…

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…

We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic treatments of electronic fluctuations based on density…

Noncovalent van der Waals (vdW) interactions are responsible for a wide range of phenomena in matter. Popular density-functional methods that treat vdW interactions use disparate physical models for these intricate forces, and as a result…

We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function technique. With respect…

We present results for a density functional theory study of small water clusters and hexagonal ice Ih, using the van der Waals density functional (vdW-DF). In particular, we examine energetic, structural, and vibrational properties of these…

We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient…

The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…

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…