Related papers: Efficient implementation of a van der Waals densit…
Based on macroscopic quantum electrodynamics in linearly and causally responding media, we study the local-field corrected van der Waals potentials and forces for unpolarized ground-state atoms placed within a magnetoelectric medium of…
The DFT/vdW-WF method, recently developed to include the Van der Waals interactions in Density Functional Theory (DFT) using the Maximally Localized Wannier functions, is applied to the study of the adsorption of rare-gas atoms (Ne, Ar, Kr,…
One-dimensional (1D) van der Waals heterostructures based on carbon nanotube templates are raising a lot of excitement due to the possibility of creating new optical and electronic properties, by either confining molecules inside their…
Integrating semiconducting and magnetic materials could combine transistor-like operation with nonvolatility and enable architectures such as logic-in-memory. Here, we employ correlated electrical transport and scanning nitrogen-vacancy…
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…
This study comprehensively characterizes, with suggested applications, a novel two-dimensional carbon allotrope, C$_{16}$, using Density Functional Theory and machine learning-based molecular dynamics. This nanomaterial is derived from…
The DFT/vdW-QHO-WF method, recently developed to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function…
We examined the reliability of exchange-correlation functionals for molecular encapsulations combined by van der Waals forces, comparing their predictions with those of diffusion Monte Carlo method. We established that functionals with D3…
The van der Walls interaction between a carbon nanotubes sheet (CNTS) and a rare gas atom, is studied using both atomistic and continuum approaches. We present analytical expressions for the van der Waals energy of continuous nanotubes…
Nowadays the state of the art Density Functional Theory (DFT) codes are based on local (LDA) or semilocal (GGA) energy functionals. Recently the theory of a truly nonlocal energy functional has been developed. It has been used mostly as a…
Although the precise microscopic knowledge of van der Waals interactions is crucial for understanding bonding in weakly bonded layered compounds, very little quantitative information on the strength of interlayer interaction in these…
We present a route to non-destructive functionalization of graphene via assembly of vertical all-carbon van der Waals heterostructures. To this end, we employ singlelayer graphene (SLG) sheets grown by low-pressure methane CVD on Cu foils…
The fundamental measure approach to classical density functional theory has been shown to be a powerful tool to predict various thermodynamic properties of hard-sphere systems. We employ this approach to determine not only one-particle…
We develop a proper nonempirical spin-density formalism for the van der Waals density functional (vdW-DF) method. We show that this generalization, termed svdW-DF, is firmly rooted in the single-particle nature of exchange and we test it on…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
The dependence of the interwall conductance on distance between walls and relative positions of walls are calculated at the low voltage by Bardeen method for (n,n)@(2n,2n) double-walled carbon nanotubes (DWCNTs) with n = 5, 6, ..., 10. The…
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…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
This manuscript studies a model of double-walled carbon nanotubes using two Timoshenko beams which are coupled by the Van der Walls force $(y-u)$. Kelvin-Voigt type dampings $(u_x-v)_{xt}$ and $(y_x-z)_{xt}$ and fractional dampings…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…