Related papers: Interpretation of van der Waals density functional…

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…

The adsorption of benzene and C60 on graphene and boron nitride (BN) is studied using density functional theory with the non-local correlation functional vdW-DF. By comparing these systems we can systematically investigate their adsorption…

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…

Efficient charge separation in van der Waals (vdW) heterostructures is crucial for optimizing light harvesting and detection applications. However, precise control over the microscopic pathways governing ultrafast charge transfer remains an…

Charge density waves (CDWs) with superconductivity, competing Fermi surface instabilities and collective orders, have captured much interest in two-dimensional van der Waals (vdW) materials. Understanding of CDW suppression mechanism, its…

Based on a microscopic model, we use a functional integral approach to evaluate the quantum interaction energy between two neutral atoms. Each atom is coupled to the electromagnetic (EM) field via a dipole term, generated by an electron…

A recent study by Panchagnula et al. [J. Chem. Phys. 161, 054308 (2024)] illustrated the non-concordance of a variety of electronic structure methods at describing the symmetric double-well potential expected along the anisotropic direction…

Within the frame of macroscopic quantum electrodynamics in causal media, the van der Waals interaction between an atomic system and an arbitrary arrangement of dispersing and absorbing dielectric bodies including metals is studied. It is…

Extending density functional theory (DFT) to an {\it ab initio} orbital functional theory (OFT) requires new methodology for nonlocal exchange and correlation potentials. This paper describes such modifications to a standard Dirac-Slater…

Thermal equations of state (EoS) are essential in several scientific domains. However, experimental determination of EoS parameters may be limited at extreme conditions, therefore, {\it ab~initio} calculations have become an important…

In this colloquium, we review the research on excitons in van der Waals heterostructures from the point of view of variational calculations. We first make a presentation of the current and past literature, followed by a discussion on the…

The electronic exchange-correlation (XC) kernel constitutes a fundamental input for the estimation of a gamut of material properties such as the dielectric characteristics, the thermal and electrical conductivity, or the response to an…

Hydrogen bonding is an important non-covalent interaction that plays a major role in molecular self-organization and supramolecular structures. It can be described accurately with ab initio quantum chemical wave function methods, which…

We obtain analytically the exact non-retarded dispersive interaction energy between an atom and a perfectly conducting disc. We consider the atom in the symmetry axis of the disc and assume the atom is predominantly polarizable in the…

We present a unified derivation of the dynamical correlation functions including density-density, density-current and current-current, of three-dimensional Weyl/Dirac semimetals by use of the Passarino-Veltman reduction scheme at zero…

Van der Waals (vdW) materials, with their unique combination of electronic, optical, and magnetic properties, are emerging as promising platforms for exploring excitonic phenomena. Thus far, the choice of materials with exceptional…

In density functional theory (DFT), exact constraints, fundamental mathematical properties of the exchange-correlation (XC) energy and its underlying XC hole, along with paradigm systems such as the uniform electron gas and the hydrogen…

Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…

The key feature of nonlocal kinetic energy functionals is their ability to reduce to the Thomas-Fermi functional in the regions of high density and to the von Weizs\"acker functional in the region of low density/high density gradient. This…

Van der Waals (vdW) heterojunctions, based on two-dimensional (2D) materials, show great potential for the development of eco-friendly and high-efficiency nano-devices. Considerable research has been performed and has reported valuable…