Related papers: Are we van der Waals ready?
We present an efficient implementation of the van der Waals density functional of Dion et al [Phys. Rev. Lett. 92, 246401 (2004)], which expresses the nonlocal correlation energy as a double spacial integral. We factorize the integration…
Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals…
We study the behavior of very thin liquid films wetting homogeneous planar and spherical substrates. In order to describe a simple fluid at very small scales, we employ a classical density functional theory (DFT). Here, we model a fluid…
Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved…
This contribution briefly reviews some recent work demonstrating the partial breakdown of the colloidal fluid <--> atomic fluid analogy. The success of liquid state theory for atomic fluids stems in part from the van der Waals picture,…
he contact angle of a liquid droplet on a surface under partial wetting conditions differs for a nanoscopically rough or periodically corrugated surface from its value for a perfectly flat surface. Wenzel's relation attributes this…
The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…
Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most…
The force-balance equation of time-dependent density-functional theory presents a promising route towards obtaining approximate functionals, however, so far, no practical correlation functionals have been derived this way. In this work,…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
Traditional derivations of the van der Waals equation typically use standard recipes involving ensemble averages of statistical mechanics. In this work, we study a box of weakly interacting gas particles in one-dimension from a purely…
The DFT/vdW-QHO-WF method, recently developed 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…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…
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…
A systematic study of the leading isotropic van der Waals coefficients for the alkali-metal atom + molecule and molecule + molecule systems is presented. Dipole moments and static and dynamic dipole polarizabilities are calculated employing…
We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619, 2013] to the solvation of hydrophobic solutes of various sizes, going from angstroms to…
We consider potential-based interactions between beams (or fibers) and shells (or membranes) using a coarse-grained approach with focus on van der Waals attraction and steric repulsion. The involved 6D integral over volumes of a beam and a…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
Stochastic density functional theory (SDFT) has been widely used to study the out of equilibrium properties of electrolyte solutions. Examples include investigations of electrical conductivity -- both within and beyond linear response --…