Related papers: Macroscopic Quantum Electrodynamics and Density Fu…
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…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…
Dispersion interactions such as the van der Waals interaction between atoms or molecules derive from quantum fluctuations of the electromagnetic field and can be understood as the exchange of virtual photons between the interacting…
Control over the electronic spectrum at low energy is at the heart of the functioning of modern advanced electronics: high electron mobility transistors, semiconductor and Capasso terahertz lasers, and many others. Most of those devices…
Van der Waals (vdW) superconductors - atomically thin crystalline materials that can be stacked into more complex heterostructures - have opened a promising avenue for superconducting electronics thanks to their properties that are…
A simple and computationally efficient scheme to calculate approximate imaginary-frequency dependent polarizability, hence asymptotic van der Waals coefficient, within density functional theory is proposed. The dynamical dipolar…
A quantum electrodynamical time-dependent density functional theory framework is applied to describe strongly coupled light--matter interactions in cavity environments. The formalism utilizes a tensor product approach, coupling real-space…
We present a new scheme 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 technique. With respect…
We study the dispersion interaction of the van der Waals and Casimir-Polder (vdW-CP) type between a neutral atom and the surface of a metal by allowing for nonlocal electrodynamics, i.e. electron diffusion. We consider two models: (i) bulk…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
The van der Waals interaction between two ground-state atoms is calculated for two electrically or magnetically polarizable particles embedded in a dispersive magneto-dielectric medium. Unlike previous calculations which infer the atom-atom…
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…
On the basis of a general formula obtained earlier via fourth-order erturbation theory within the framework of macroscopic quantum electrodynamics, the van der Waals potential between two neutral, unpolarized, ground-state atoms in the…
We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient…
Large biomolecular systems, whose function may involve thousands of atoms, cannot easily be addressed with parameter-free density functional theory (DFT) calculations. Until recently a central problem was that such systems possess an…
We describe here a theory of a quantum dot in an electrically tunable MoSe$_2$/WSe$_2$ heterostructure. Van der Waals heterostructures allow for tuning their electronic properties beyond their monolayer counterparts. We start by determining…
Semi-local density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ remarkably in the extent to which they capture…
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the…
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors…
The van der Waals potential of two atoms in the presence of an arbitrary arrangement of dispersing and absorbing magnetodielectric bodies is studied. Starting from a polarizable atom placed within a given geometry, its interaction with a…