Related papers: Evaluation of van der Waals density functionals fo…
Two-dimensional (2D) van der Waals ferroelectrics are recognized for enabling many applications, from memory and logic to neuromorphic computing, as well as transforming other materials to control electronic phase transitions and…
We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed…
Two different theories are used to understand the liquid-vapor interfaces: the Van der Waals theory and the capillary waves theory. But comparing both come up a problem of interpretation of the interface density profiles obtained, for…
Bidimensional materials are ideally viewed as having no thickness, as their name suggests. Their optical response have been previously modelled by a purely bidimensional surface current or by a very thin film with some contradictory…
Ultrathin and flat optical lenses are essential for modern optical imaging, spectroscopy, and energy harvesting. Dielectric metasurfaces comprising nanoscale quasi-periodic resonator arrays are promising for such applications, as they can…
Quasi-two-dimensional (Quasi-2D) van der Waals (vdW) materials can be mechanically or chemically exfoliated down to monolayer because of their strong intralayer bonding and the weak interlayer vdW interaction. Thanks to this unique…
Vertical stacking of two-dimensional (2D) crystals, such as graphene and hexagonal boron nitride, has recently lead to a new class of materials known as van der Waals heterostructures (vdWHs) with unique and highly tunable electronic…
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 theoretically address grazing incidence fast atom diffraction (GIFAD) for H atoms impinging on a LiF(001) surface. Our model combines a description of the H-LiF(001) interaction obtained from Density Functional Theory calculations with a…
We introduce a new, general-purpose, range-separated hybrid van der Waals density \ph{functional, termed vdW-DF-ahbr,} within the non-empirical vdW-DF method [JPCM 32, 393001 (2020)]. It combines correlation from vdW-DF2 with a screened…
The van der Waals heterostructures are a fertile frontier for discovering emergent phenomena in condensed matter systems. They are constructed by stacking elements of a large library of two-dimensional materials, which couple together…
Weather forecasting remains a crucial yet challenging domain, where recently developed models based on deep learning (DL) have approached the performance of traditional numerical weather prediction (NWP) models. However, these DL models,…
Recent advances in nano-fabrication techniques allow for the manufacture of optical metamaterials, bringing their unique and extra-ordinary properties to the visible regime and beyond. However, an analytical description of optical…
We study the dynamics of colloidal suspensions of hard spheres that are subject to Brownian motion in the overdamped limit. We obtain the time evolution of the self and distinct parts of the van Hove function by means of dynamical density…
Van der Waals (vdW) polytypes of broken inversion and mirror symmetries were recently shown to exhibit switchable electric polarization even at the ultimate two-layer thin limit. Their out-of-plane polarization was found to accumulate in a…
Recent discoveries have shown that when two layers of van der Waals (vdW) materials are superimposed with a relative twist angle between their respective in-plane principal axes, the electronic properties of the coupled system can be…
The analysis of wave propagation problems in linear damped media must take into account both propagation features and attenuation process. To perform accurate numerical investigations by the finite differences or finite element method, one…
Property by design is one appealing idea in material synthesis but hard to achieve in practice. A recent successful example is the demonstration of van der Waals (vdW) heterostructures,1-3 in which atomic layers are stacked on each other…
The unique optical properties of two-dimensional layered materials are attractive for achieving increased functionality in integrated photonics. Owing to the van der Waals nature, these materials are ideal for integrating with nanoscale…
Predictive optical modelling of van der Waals (vdW) heterostructures is critical for meta-optics, near-field photonics and quantum technologies. At their buried interfaces, charge transfer and spatially extended screening challenge local…