Related papers: Van der Waals interactions at surfaces by DFT usin…
We establish a general equivalence between van der Waals interaction energies within the formalism of the non-local van der Waals functional of the density functional theory and within the formalism of the field approach based on the…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit remarkable thermal anisotropy due to their strong intralayer covalent bonding and weak interlayer van der Waals (vdW) interactions. However, accurately modeling their thermal…
Recent years have seen vast improvements in the ability of rigorous quantum-mechanical methods to treat systems of interest to molecular biology. In this review article, we survey common computational methods used to study such large,…
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…
We calculate the van der Waals friction between two semi-infinite solids in normal relative motion and find a drastic difference in comparison with the parallel relative motion. The case of the good conductors is investigated in details…
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…
We propose a new approach to calculate van der Waals forces between nanoparticles where the van der Waals energy can be reduced to the energy of elementary surface plasmon oscillations in nanoparticles. The general theory is applied to…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
We develop a boundary element method to calculate Van der Waals interactions for systems composed of domains of spatially constant dielectric response. We achieve this by rewriting the interaction energy expression exclusively in terms of…
Van der Waals layered and 2D materials constitute an extraordinary playground for condensed matter physics, since the strong confinement of wavefunctions to two dimensions supports a diverse set of correlated phenomena. By creating…
Multi-walled hollow nanoparticles made from tungsten disulphide (WS$_2$) show exceptional tribological performance as additives to liquid lubricants due to effective transfer of low shear strength material onto the sliding surfaces. Using a…
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…
Stacked van der Waals (vdW) heterostructures where semi-conducting two-dimensional (2D) materials are contacted by overlayed graphene electrodes enable atomically-thin, flexible electronics. We use first-principles quantum transport…
Interactions induced by electromagnetic fluctuations, such as van der Waals and Casimir forces, are of universal nature present at any length scale between any types of systems with finite dimensions. Such interactions are important not…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization.…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
We compare the density functional theory (DFT) results on the adsorption of small aromatic molecules (benzene, pyridine and thiophene) on gold surfaces obtained by using three types of van der Waals exchange-correlation functionals and…
We calculate density profiles of a simple model fluid in contact with a planar surface using density functional theory (DFT), in particular for the case where there is a vapour layer intruding between the wall and the bulk liquid. We apply…