Related papers: Nonlocal van der Waals density functional: The sim…
Using fourth-order perturbation theory, a general formula for the van der Waals potential of two neutral, unpolarized, ground-state atoms in the presence of an arbitrary arrangement of dispersing and absorbing magnetodielectric bodies is…
The van der Waals (vdW) interaction plays a prominent role between neutral objects at separations where short ranged chemical forces are negligible. This type of dispersive coupling is determined by the interplay between geometry and…
We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double…
A curious behavior of electron correlation energy is explored. Namely, the correlation energy is the energy that tends to drive the system toward that of the uniform electron gas. As such, the energy assumes its maximum value when a…
Understanding molecular adsorption on surfaces underpins many problems in chemistry and materials science. Accurately and efficiently describing the adsorption has been a challenging task for first-principles methods as the process can…
Following a cell-method due to van Kampen for the calculation of a coarse-grained free energy functional for the van der Waals gas, we compute a corresponding entropy functional from microscopic principles. This entropy functional is one of…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…
Ubiquitous van der Waals (vdW) interactions play a subtle yet crucial role in determining the precise atomic arrangements in solids, particularly in molecular crystals where these weak forces are the primary link between constituent…
We study the mutual interactions of simple, parallel polymers and nanotubes, and develop a scheme to include the van der Waals interactions in the framework of density functional theory (DFT) for these molecules at intermediate to…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
We compute and track the impact of truly nonlocal-correlation effects on the quasi-particle (QP) band-structure of hexagonal boron-nitride (h-BN) systems. To that end, we start with the consistent-exchange vdW-DF-cx version [PRB 89, 035412…
Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic…
Dispersion interactions are usually derived assuming fixed internal spectra of the interacting quantum systems. Here, we relax this assumption and study how self-consistent electromagnetic backaction modifies van der Waals interactions when…
The interaction of water molecules with metal surfaces is typically weak and as a result van der Waals (vdW) forces can be expected to be of importance. Here we account for the systematic poor treatment of vdW forces in most popular density…
The rapid development of two-dimensional (2D) materials has reshaped modern nanoscience, offering properties that differ fundamentally from their bulk counterparts. As experimental discovery accelerates, the need for reliable computational…
We present an accurate free-energy functional for liquid water written in terms of a set of effective potential fields in which fictitious noninteracting water molecules move. The functional contains an \emph{exact} expression of the…
We propose exchanging the energy functionals in ground-state DFT with physically equivalent exact force expressions as a new promising route towards approximations to the exchange-correlation potential and energy. In analogy to the usual…
Detailed experimental data for physisorption potential-energy curves of H2 on low-indexed faces of Cu challenge theory. Recently, density-functional theory has been developed to also account for nonlocal correlation effects, including van…
The self-interaction force of dislocation curves in metals depends on the local arrangement of the atoms and on the nonlocal interaction between dislocation curve segments. While these nonlocal segment-segment interactions can be accurately…
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…