A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well as for the interaction between the surfaces themselves. The densities and static image-plane positions that are n...

— Recent progress in approaches to determine the elastic constants of solids starting from the microscopic particle interactions is reviewed. On the theoretical side, density functional theory approaches are discussed and compared to more classical ones using the actual pair potentials. On the experimental side, video microscopy has been introduced to measure the elastic constants in colloidal ...

We present a theoretical study of wetting phenomena and interactions between liquid–vapor interfaces based on the local density functional theory. The focus is mostly on the impact of longrange van der Waals interactions both within the fluid and between the fluid and substrate. For the latter, we consider two models – hard wall and soft wall approximations – differing by the role of steric eff...

We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system. By introducing a new density functional for dissipative interactions between the reduced system and its environment, we subsequently develop a timedependent d...

One-dimensional chains of laser-cooled ions have recently been confined in the fields of electromagnetic traps. This paper considers the minimum energy states of this one-dimensional ~1D! form of condensed matter. Molecular dynamics simulations of the minimum energy states are compared to a density functional theory of the inhomogeneous crystal. Unlike 2D and 3D inhomogeneous Coulombic systems,...

We report structural and electronic properties of ZrS2 monolayer within density functional theory (DFT) by inclusion of Hubbard on-site Coulomb and exchange interactions. The importance of on-site interactions for both ZrS2 bulk and monolayer has been highlighted that significantly improves the electronic band-gap. It is demonstrated that mechanical strain induces structural phase transition th...

The properties of nanodielectrics can be dominated by interfacial phenomena. This chapter reviews recent work performed using ab initio density functional theory (DFT) aimed at interfacial properties pertinent to dielectrics applications. We begin by providing an overview of the predictive power of modern DFT computations, followed by specific applications of these methods that could provide in...

Because of the growing importance of object-oriented programming, a number of testing approaches have been proposed. Frankl et al. propose the application of the functional approach, using algebraic specifications for the generation of test cases and the validation of methods. Given a specification, Frankl et al. propose that equivalent terms should give observably equivalent objects, and offer...

Control of near-degeneracy effects and dynamical correlation in atoms and molecules is within sight, thanks to an economical method that mixes configuration interaction ~CI! and density functional theory ~DFT!. The influence of the size of the configuration-space has been studied for light systems including elements of the first and second period of the Periodic Table. © 2002 American Institute...

We use different semi-empirical dispersion correction schemes to assess the role of long-range van der Waals interactions in the adsorption of the prototypical molecular switch azobenzene (C6H5−N2−C6H5) at the coinage metal surfaces Cu(111), Ag(111) and Au(111). Compared to preceding density-functional theory results employing a semi-local exchange and correlation functional we obtain partly si...