Related papers: Van der Waals interactions at surfaces by DFT usin…
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which…
Within the framework of macroscopic quantum electrodynamics, the resonant van der Waals potential experienced by an excited two-level atom near a planar magneto-electric two-layer system consisting of a slab of left-handed material and a…
Initially, we make a detailed historical survey of van der Waals forces, collecting the main references on the subject. Then, we review a method recently proposed by Eberlein and Zietal to compute the dispersion van der Waals interaction…
A systematic study of the leading isotropic van der Waals coefficients for the alkali-metal atom + molecule and molecule + molecule systems is presented. Dipole moments and static and dynamic dipole polarizabilities are calculated employing…
Beyond the study of individual materials, their interfaces and arising functionality are crucial enablers of fundamental science and technological applications. Recently, the arena of two-dimensional (2D) materials was extended to so-called…
Both van der Waals corrected density functional theory and classical calculations show that the potential relief of interaction energy between layers of graphite and few-layer graphene can be described by a simple expression containing only…
We present experimental observations of atom-light interactions within tens of nanometers (down to 11~nm) of a sapphire surface. Using photon counting we detect the fluorescence from of order one thousand Rb or Cs atoms, confined in a vapor…
The large variety of 2D materials and their co-integration in van der Waals (vdW) heterostructures enable innovative device engineering. In addition, their atomically-thin nature promotes the design of artificial materials by proximity…
We performed first-principles calculations aimed to investigate the role of an heteroatom like N in the chemical and the long-range van der Waals (vdW) interactions for a flat adsorption of several pi-conjugated molecules on the Cu(110)…
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…
Long range electrostatic and van der Waals coefficients up to terms of order R-8 have been evaluated by the sum over states method using ab initio and time dependent density functional theory. We employ several widely used density…
In order to resolve an outstanding discrepancy between experiment and theory regarding the ground-state structure of Mg(BH4)2, we examine the importance of long-range dispersive interactions on the compound's thermodynamic stability.…
The advent of graphene and other two-dimensional van der Waals materials, with their unique electrical, optical, and thermal properties, has resulted in tremendous progress for fundamental science. Recent developments suggest that taking…
Research on graphene and other two-dimensional atomic crystals is intense and likely to remain one of the hottest topics in condensed matter physics and materials science for many years. Looking beyond this field, isolated atomic planes can…
Atoms deposited on two-dimensional (2D) electronic materials, such as graphene, can exhibit unconventional many-body correlations, not accessible in other settings. All of these are driven by van der Waals forces: between the atoms…
The non-local van der Waals density functional (vdW-DF) approach is applied to calculate the binding of graphene to Ir(111). The precise agreement of the calculated mean height h = 3.41 {\AA} of the C atoms with their mean height h = (3.38…
A procedure to construct symmetry-adapted Wannier functions in the framework of the maximally-localized Wannier function approach[Marzari and Vanderbilt, Phys. Rev. B \textbf{56}, 12847 (1997); Souza, Marzari, and Vanderbilt, \textit{ibid.}…
Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron…
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished.…
We derive and validate a quantitative analytical model of the near-field electrostatic effects in the vicinity (>=3\AA) of two-dimensional (2D) materials. In solving the Poisson equation of a near-planar point charge ansatz for the…