Related papers: Van der Waals Coefficients of Atoms and Molecules …
The description of the molecular solid phase of O$_2$, especially its ground-state antiferromagnetic insulating phase, is known to be quite unsatisfactory within the conventional local and semilocal density functional approximations used in…
The van der Waals (VDW) equation of state is a simple and popular model to describe the pressure function in equilibrium systems of particles with both repulsive and attractive interactions. This equation predicts an existence of a…
The van der Waals (vdW) density functional (vdW-DF) method [ROPP 78, 066501 (2015)] describes dispersion or vdW binding by tracking the effects of an electrodynamic coupling among pairs of electrons and their associated exchange-correlation…
We obtained new nonrelativistic expression for the dynamical van der Waals atom -surface interaction energy of very convenient form for different applications. It is shown that classical result (Ferrell and Ritchie, 1980) holds only for a…
Noncovalent van der Waals (vdW) interactions are responsible for a wide range of phenomena in matter. Popular density-functional methods that treat vdW interactions use disparate physical models for these intricate forces, and as a result…
We consider a molecule in the Born-Oppenheimer approximation interacting with a plate of infinite thickness, i.e, a half--space, which is perfectly conducting or dielectric. It is well--known in the physics literature that in this case the…
By inferring the dynamic permittivity of different material media from the observations and calculating dynamic electric dipole polarizabilties of the Li through Cs alkali atoms, precise values of $C_3$ coefficients were estimated in Phys.…
We study the shift of rotational levels of a diatomic polar molecule due to its van der Waals (vdW) interaction with a gently curved dielectric surface at temperature $T$, and submicron separations. The molecule is assumed to be in its…
We develop a direct derivation for the primary contribution to the vibrational polarizability for molecules, clusters and other finite systems. The vibrational polarizability is then calculated within the generalized gradient approximation…
The van der Waals interaction between two ground-state atoms is calculated for two electrically or magnetically polarizable particles embedded in a dispersive magneto-dielectric medium. Unlike previous calculations which infer the atom-atom…
We use continuum mechanics [Tao \emph{et al}, PRL{\bf 103},086401] to approximate the dynamic density response of interacting many-electron systems. Thence we develop a numerically efficient exchange-correlation energy functional based on…
Diagrammatic techniques are well-known in the calculation of dispersion interactions between atoms or molecules. The multipolar coupling scheme combined with Feynman ordered diagrams significantly reduces the number of graphs compared to…
A cluster consisting of many atoms or molecules may be considered, in some circustances, to be a single large molecule with a well defined polarizability. Once the polarizability of such a cluster is known, one can evaluate certain…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
Van der Waals forces as interactions between neutral and polarisable particles act at small distances between two objects. Their theoretical origin lies in the electromagnetic interaction between induced dipole moments caused by the vacuum…
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…
At thermal equilibrium, intensive quantities like temperature and pressure have to be uniform throughout the system, restricting inhomogeneous systems composed of different phases. The paradigmatic example is the coexistence of vapor and…
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…
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…
Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions and other bonding. Here we present a first-principles density…