Related papers: Van der Waals forces in density functional theory:…

We propose approximations which go beyond the local density approximation for the short-range exchange and correlation density functionals appearing in a multi-determinantal extension of the Kohn-Sham scheme. A first approximation consists…

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…

In a framework for long-range density-functional theory we present a unified full-field treatment of the asymptotic van der Waals interaction for atoms, molecules, surfaces, and other objects. The only input needed consists of the electron…

We investigate basic hydrogen quantities like the molecular bond length, the molecular dissociation energy and the van-der-Waals interaction in idealized situations in an effort to discern a suitable exchange-correlation functional for the…

We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic treatments of electronic fluctuations based on density…

The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…

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…

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 systematic approach for the construction of a density functional for van der Waals interactions that also accounts for saturation effects is described, i.e. one that is applicable at short distances. A very efficient method to calculate…

We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…

In the ultra-cold regime Van der Waals forces between neutral atoms can be represented by short range effective interactions. We show that universal low energy scaling features of the underlying vdW long range force stemming from two photon…

Further thermodynamic investigations into the behaviour of a polar dielectric working fluid under non-equilibrium and negative pressure conditions are reported. The establishment of a long-range van der Waals interaction between clathrate…

We lay out the extension of range-separated density-functional theory to a four-component relativistic frame-work using a Dirac-Coulomb-Breit Hamiltonian in the no-pair approximation. This formalism combines a wave-function method for the…

We investigate the potential energy curves of rare-gas dimers with various ranges and strengths of interparticle interactions (nuclear-electron, electron-electron, and nuclear-nuclear interactions). Our investigation is based on the highly…

Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range…

Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a…

We present a theoretical study of wetting phenomena and interactions between liquid-vapor interfaces based on the density functional theory. The focus is mostly on the impact of long-range van der Waals interactions both within the fluid…

We develop relativistic short-range exchange energy functionals for four-component relativistic range-separated density-functional theory using a Dirac-Coulomb Hamiltonian in the no-pair approximation. We show how to improve the short-range…

We present a theoretical study of van der Waals interaction forces in disordered linear molecule chains. We demonstrate that the interaction energy strongly and nonmonotonously depends on the disorder correlation length. Semianalytical…

We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead it is based on…