Related papers: Nonlocal van der Waals functionals for solids: Cho…
Density functional theory calculations with a correction of the long-range dispersion force, namely the van der Waals (vdW) force, are performed for SiC polytypes. The lattice parameters are in good agreement with those obtained from…
This paper presents a detailed analysis of the three-dimensional stability properties of an annular liquid film coating a cylindrical fibre in the presence of van der Waals (vdW) interactions, whose influence depends on the wettability of…
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…
A simple and computationally efficient scheme to calculate approximate imaginary-frequency dependent polarizability, hence asymptotic van der Waals coefficient, within density functional theory is proposed. The dynamical dipolar…
We present a series of calculations of van der Waals (vdW) forces that show non-additive behavior. The results reveal effects of geometrical dependences of the dispersion forces, that are in strong contradictions to the results from…
Accurate prediction of electronic and optical excitations in van der Waals (vdW) materials is a long-standing challenge for density functional theory. The recently proposed Wannier-localized optimally-tuned screened range-separated hybrid…
Thermal equations of state (EoS) are essential in several scientific domains. However, experimental determination of EoS parameters may be limited at extreme conditions, therefore, {\it ab~initio} calculations have become an important…
Multiferroic van der Waals (vdW) heterostrucutres offers an exciting route towards novel nanoelectronics and spintronics device technology. Here we investigate the electronic and transport properties of multiferroic vdW heterostructure…
The large variety of 2D materials and their co-integration in van der Waals (vdW) heterostructures enable innovative device engineering. In addition, their atomically-thin nature promotes the design of artificial materials by proximity…
The vdW-DF-cx0 exchange-correlation hybrid design has a truly nonlocal correlation component and aims to facilitate concurrent descriptions of both covalent and non-covalent molecular interactions. The vdW-DF-cx0 design mixes a fixed ratio,…
The van der Waals (vdW) type-II multiferroic NiI$_2$ has emerged as a candidate for exploring non-collinear magnetism and magnetoelectric effects in the 2D limit. Frustrated intralayer exchange interactions on a triangular lattice result in…
Although sheets of layered van der Waals solids offer great opportunities to custom-design nanomaterial properties, their weak interlayer adhesion challenges structural stability against mechanical deformation. Here, bending-induced…
More is left to do in the field of flat bands besides proposing theoretical models. One unexplored area is the flat bands featured in the van der Waals (vdW) materials. Exploring more flat-band material candidates and moving the promising…
Two-dimensional materials offer a unique range of magnetic, electronic and mechanical properties which can be controlled by external stimuli. Pressure is a particularly important stimulus, as it can be achieved readily and can produce large…
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…
We explain in depth the previously proposed theory of the coherent Van der Waals(cVdW) interaction - the counterpart of Van der Waals (VdW) force - emerging in spatially coherently fluctuating electromagnetic fields. We show that cVdW…
Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density…
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.…
By explicitly including fractionally ionic contributions to the polarizability of a many-component system we are able to significantly improve on previous atom-wise many-body van der Waals approaches with essentially no extra numerical…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…