Related papers: Nonlocal van der Waals functionals for solids: Cho…
A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range dispersion interaction energy via an imaginary-frequency integral. We analyze several local polarizability approximations and argue that the…
Tunnel junctions, a well-established platform for high-resolution spectroscopy of superconductors, require defect-free insulating barriers with clean engagement to metals on both sides. Extending the range of materials accessible to tunnel…
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…
Density functional theory is used to study colloidal hard-rod fluids near an individual right-angled wedge or edge as well as near a hard wall which is periodically patterned with rectangular barriers. The Zwanzig model, in which the…
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…
In the paper we study nonlocal functionals whose kernels are homogeneous generalized functions. We also use such functionals to solve the Korteweg-de Vries , the nonlinear Schr\"odinger and the Davey-Stewartson equations.
This paper presents a model of van der Waals forces in the framework of diffusion-convection equations. The model consists of a nonlinear and degenerated diffusion-convection equation, which furthermore can be considered as a model for slow…
For the moment, there is no exact description of van der Waals (vdW) interactions. ACFD-RPA \cite{Gould1} is expected to better describe vdW bonding, but it is not exact. The PBE/DFT-D2 method is less satisfactory, however, its results are…
Vertical stacking of monolayers via van der Waals assembly is an emerging field that opens promising routes toward engineering physical properties of two-dimensional (2D) materials. Industrial exploitation of these engineering…
The accurate description of electronic properties and optical absorption spectra is a long-standing challenge for density functional theory. Recently, the introduction of screened range-separated hybrid (SRSH) functionals for solid-state…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
The known and usable truly nonlocal functionals for exchange-correlation energy of the inhomogeneous electron gas are the ADA (average density approximation) and the WDA (weighted density approximation). ADA, by design, yields the correct…
Two-dimensional van der Waals (vdW) materials exhibit high carrier mobility and tunability, making them suitable for low-power, high-performance electronic and spintronic applications. Incorporating narrow-band electronic correlation…
We study weak solutions ${\bf v}:U\times (0,T)\rightarrow \mathbb{R}^m$ of the nonlinear parabolic system $$ D\psi({\bf v}_t)=\text{div}DF(D{\bf v}), $$ where $\psi$ and $F$ are convex functions. This is a prototype for more general doubly…
We investigate energetic and electronic properties of TiS2 , an archetypal van der Waals (vdW) material, from first principles, in the framework of the Density Functional Theory (DFT). In this system a recent experimental study showed a…
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…
In a recent paper, it was shown that, under the action of the lateral van der Waals (vdW) force due to a perfectly conducting corrugated surface, a neutral anisotropic polarizable particle in vacuum can be attracted not only to the nearest…
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…
In-operando characterization of van der Waals (vdW) devices using surface-sensitive methods provides critical insights into phase transitions and correlated electronic states. Yet, integrating vdW materials in functional devices while…
While the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der Waals (vdW) forces are essential for understanding the properties of…