Related papers: Evaluation of van der Waals density functionals fo…
Although density functional theory (DFT) in principle includes even long-range interactions, standard implementations employ local or semi-local approximations of the interaction energy and fail at describing the van der Waals interactions.…
Two-dimensional layered materials, such as transition metal dichalcogenides (TMDs), possess intrinsic van der Waals gap at the layer interface allowing for remarkable tunability of the optoelectronic features via external intercalation of…
In this paper, we study the propagation of the Frozen Wave type beams through non-absorbing stratified media and develop a theoretical method capable to provide the desired spatially shaped diffraction resistant beam in the last material…
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as well as materials to store energy and mitigate greenhouse…
We derive the electromagnetic medium equivalent to a collection of all-dielectric nano-particles (enjoying high refractive indices) distributed locally non-periodically in a smooth domain $\Omega$. Such distributions are used to model well…
Controlling magnetism in low dimensional materials is essential for designing devices that have feature sizes comparable to several critical length scales that exploit functional spin textures, allowing the realization of low-power…
Full waveform inversion (FWI) is an advanced seismic inversion technique for quantitatively estimating subsurface properties. However, with FWI, it is hard to converge to a geologically-realistic subsurface model. Thus, we propose a…
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 newly developed "strongly constrained and appropriately normed" (SCAN) meta-generalized-gradient approximation (meta-GGA) can generally improve over the non-empirical Perdew-Burke-Ernzerhof (PBE) GGA not only for strong chemical…
The current attempt is aimed to honor the first centennial of Johannes Diderik van der Waals (VDW) awarding Nobel Prize in Physics. The VDW theory of ordinary fluids is reviewed in the first part of the paper, where special effort is…
Stacking of two-dimensional (2D) materials has emerged as a facile strategy for realising exotic quantum states of matter and engineering electronic properties. Yet, developments beyond the proof-of-principle level are impeded by the vast…
While the theory of diffusion of a single Brownian particle in confined geometries is well-established by now, we discuss here the theoretical framework necessary to generalize the theory of diffusion to dense suspensions of strongly…
The modeling of conformations and dynamics of (bio)polymers is of primary importance for understanding physicochemical properties of soft matter. Although short-range interactions such as covalent and hydrogen bonding control the local…
The Sutherland approximation to the van der Waals forces is applied to the derivation of a self-consistent Vlasov-type field in a liquid filling a half space, bordering vacuum. The ensuing Vlasov equation is then derived, and solved to…
Atomically thin two-dimensional (2D) van der Waals semiconductors are promising candidate materials for post-silicon electronics. However, it remains challenging to attain completely uniform monolayer semiconductor wafers free of over-grown…
We derive the exchange-correlation potential corresponding to the nonlocal van der Waals density functional [M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)]. We use this potential…
In the field of atomically thin 2D materials, oxides are relatively unexplored in spite of the large number of layered oxide structures amenable to exfoliation. There is an increasing interest in ultra-thin film oxide nanostructures from…
Two-dimensional (2D) materials are among the most studied ones nowadays, because of their unique properties. These materials are made of, single- or few atom-thick layers assembled by van der Waals forces, hence allowing a variety of…
The growing families of two-dimensional crystals derived from naturally occurring van der Waals materials offer an unprecedented platform to investigate elusive physical phenomena and could be of use in a diverse range of devices. Of…
SCAN+rVV10 has been demonstrated to be a versatile van der Waals (vdW) density functional that delivers good predictions of both energetic and structural properties for many types of bonding. Recently, the r$^{2}$SCAN functional has been…