Related papers: Are we van der Waals ready?

Based on a microscopic model, we use a functional integral approach to evaluate the quantum interaction energy between two neutral atoms. Each atom is coupled to the electromagnetic (EM) field via a dipole term, generated by an electron…

The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…

A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…

Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…

The non-local van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a very promising scheme for the efficient treatment of dispersion bonded systems. We show here that the accuracy of vdW-DF can be…

Carbon-elastomer composites exhibit complex piezoresistive behaviour that cannot be fully explained by existing macroscopic or microstructural models. In this work, we introduce a network-based modelling methodology to explore the…

Over the past two decades, many studies in the Density Functional Theory context revealed new aspects and properties of strongly correlated superfluid quantum systems in numerous configurations that can be simulated in experiments. This was…

A new implementation is proposed for including van der Waals (vdW) interactions in Density Functional Theory (DFT) using the Maximally-Localized Wannier functions (MLWFs), which is free from empirical parameters. With respect to the…

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…

We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (110), and (100) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. Many of these metallic surfaces have technological or catalytic…

We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…

The fundamental ideas for a non-local density functional theory -- capable of reliably capturing van der Waals interaction -- were already conceived in the 1990's. In 2004, a seminal paper introduced the first practical non-local…

The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…

In order to resolve an outstanding discrepancy between experiment and theory regarding the ground-state structure of Mg(BH4)2, we examine the importance of long-range dispersive interactions on the compound's thermodynamic stability.…

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…

We introduce a class of variational wavefunctions that capture the long-range interaction between neutral systems (atoms and molecules) without changing the diagonal of the density matrix of each monomer. The corresponding energy…

There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…

We propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz…

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 introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…