相关论文: Finite size effects and non-additivity in the van …

The nonlocal correlation energy in the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004); Phys. Rev. B 76, 125112 (2007); Phys. Rev. B 89, 035412 (2014)] can be interpreted in terms of a coupling of…

We studied the van der Waals interactions of two finite, solid, cylindrical rods at arbitrary angle and position with respect to each other. An analytic interpolative formula for the interaction potential energy is constructed, based on…

We verify that the van der Waals interaction and hence all dispersion interactions for the hydrogen molecule given by: W"= -{A/R^6}-{B/R^8}-{C/R^10}- ..., in which R is the internuclear separation, are exactly soluble. The constants…

We extend a method (E. Canc\`es and L.R. Scott, SIAM J. Math. Anal., 50, 2018, 381--410) to compute more terms in the asymptotic expansion of the van der Waals attraction between two hydrogen atoms. These terms are obtained by solving a set…

Using the general expressions for level shifts obtained from the master equation for a small system interacting with a large one considered as a reservoir, we calculate the dispersive potentials between an atom and a wall in the dipole…

The analysis of complex fibrous systems or materials on the micro- and nanoscale, which have a high practical relevance for many technical or biological systems, requires accurate analytical descriptions of the adhesive and repulsive forces…

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…

Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…

The van der Waals interaction between two polarizable atoms is considered. In three dimensions the standard form with an attractive $1/|R|^6$ potential is obtained from second-order quantum perturbation theory. When the electron motion is…

A non-expanded theory is used for dispersion potentials between atoms and ions dissolved in a medium. The first-order dispersion interaction between two atoms in an excited state must account for the fact that the two atoms are coupled via…

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…

We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008); J. Phys. Chem. A 113, 5224 (2009)] that uses maximally localized Wannier functions to evaluate the van der Waals contribution to the…

Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…

In some respects, a cluster consisting of many atoms may be regarded as a single large atom. Knowing the dielectric properties of such a cluster permits one to evaluate the form of the van der Waals (dispersion) interactions between two…

We calculate the van der Waals friction between two semi-infinite solids in normal relative motion and find a drastic difference in comparison with the parallel relative motion. The case of the good conductors is investigated in details…

We investigate simultaneous effects of finite system size and global charge conservation on thermal fluctuations in the vicinity of a critical point. For that we consider a finite interacting system which exchanges particles with a finite…

We highlight the non-universality of the asymptotic behavior of dispersion forces, such that a sum of inverse sixth power contributions is often inadequate. We analytically evaluate the cross-correlation energy Ec between two pi-conjugated…

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…

Neutral atoms interact through a van der Waals potential which asymptotically falls off as r^{-6}. In ultracold gases, this interaction can be described to a good approximation by the atom-atom scattering length. However, corrections arise…

The processing and material properties of commercial organic semiconductors, for e.g. fullerenes is largely controlled by their precise arrangements, specially intermolecular symmetries, distances and orientations, more specifically,…