Related papers: Colossal Atomic Force Response in van der Waals Ma…
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 Lifshitz-type formulas describing the free energy and the force of the van der Waals interaction between an atom (molecule) and a single-wall carbon nanotube are obtained. The single-wall nanotube is considered as a cylindrical sheet…
DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains unclear how the consideration of van der Waals (vdW)…
The van de Waals interaction between two graphene sheets is studied at finite temperatures. Graphene's thermal length $(\xi_T = \hbar v / k_B T)$ controls the force versus distance $(z)$ as a crossover from the zero temperature results for…
We extend the method of Silvestrelli [P. L. Silvestrelli, J. Chem. Phys. 139, 054106 (2013)] to approximate long-range van der Waals interactions at the density functional theory level based on maximally localized Wannier functions combined…
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…
We study the ground state and the low-lying excitations of a trapped Bose gas in an isotropic harmonic potential for very small ($\sim 3$) to very large ($\sim 10^7$) particle numbers. We use the correlated two-body basis functions and the…
We present the idea and illustrate potential benefits of having a tool chain of closely related regular, unscreened and screened hybrid exchange-correlation (XC) functionals, all within the consistent formulation of the van der Waals…
Discovery of two-dimensional materials with unique electronic, superior optoelectronic or intrinsic magnetic order have triggered worldwide interests among the fields of material science, condensed matter physics and device physics.…
We consider the resonant van der Waals interaction between two correlated identical two-level atoms (at least one of which being excited) within the framework of macroscopic cavity quantum electrodynamics in linear, dispersing and absorbing…
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…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
We show that electrodynamic dipolar interactions, responsible for long-range fluctuations in matter, play a significant role in the stability of molecular crystals. Density functional theory calculations with van der Waals interactions…
Photonics has been revolutionized by breakthroughs in optical metasurfaces and layered two-dimensional materials. Yet, integrating these two fields in a singular system has remained challenging. Here, we introduce the concept of van der…
Van der Waals (vdW) heterostructures consisting of two dimensional materials offer a platform to obtain material by design and are very attractive owing to novel electronic states. Research on 2D van der Waals heterostructures (vdWH) has so…
The method recently developed to include Van der Waals interactions in the Density Functional Theory by using the Maximally-Localized Wannier functions, is improved and extended to the case of atoms and fragments weakly bonded (physisorbed)…
It is an undisputed textbook fact that non-retarded van der Waals (vdW) interactions between isotropic dimers are attractive, regardless of the polarizability of the interacting systems or spatial dimensionality. The universality of vdW…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…
A GW calculation based on a truncated Coulomb interaction with an added small q limit was applied to 2D van der Waals heterolayered structures, and the Kane dispersion model was used to determine the accurate band gap edge. All ab initio…
The dispersion interaction between a pair of parallel DNA double-helix structures is investigated by means of the van der Waals density functional (vdW-DF) method. Each double-helix structure consists of an infinite repetition of one B-DNA…