Related papers: Long range interactions between like homonuclear a…
General formulas for calculating the several leading long-range interactions among three identical atoms where two atoms are in identical $S$ states and the other atom is in a $P$ state are obtained using perturbation theory for the…
We theoretically investigate the properties of highly polar diatomic molecules containing $^2S$-state transition-metal atoms. We calculate potential energy curves, permanent electric dipole moments, spectroscopic constants, and leading…
We present semiempirical calculations of long-range van der Waals interactions for two interacting metastable rare-gas atoms Ne through Xe. Dispersion coefficients $C_6$ are obtained for homonuclear molecular potentials asymptotically…
A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range dispersion interaction energy via an imaginary-frequency integral. We analyze several local polarizability approximations and argue that the…
The cohesive energy, equilibrium lattice constant, and bulk modulus of noble metals are computed by different van der Waals-corrected Density Functional Theory methods, including vdW-DF, vdW-DF2, vdW-DF-cx, rVV10 and PBE-D. Two…
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…
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…
For the interactions between a He($2 ^3S$) atom and a He($2 ^3P$) atom for like isotopes, we report perturbation theoretic calculations using accurate variational wave functions in Hylleraas coordinates of the coefficients determining the…
Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van…
The collisional shift of a transition constitutes an important systematic effect in high-precision spectroscopy. Accurate values for van der Waalsinteraction coefficients are required in order to evaluate the distance-dependent frequency…
We consider long-range interactions between two alkali-metal atoms in their respective ground states. We extend the previous relativistic many-body calculations of C_6 dispersion coefficients [Phys.Rev. Lett. {\bf 82}, 3589 (1999)] to…
The interaction of two excited hydrogen atoms in metastable states constitutes a theoretically interesting problem because of the quasi-degenerate 2P_{1/2} levels which are removed from the 2S states only by the Lamb shift. The total…
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…
The van der Waals interaction between neutral atoms is typically studied using stationary perturbation theory for the short-distance (London) limit, while long-distance (Casimir-Polder) results are usually derived via semiclassical,…
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…
The electric dipole polarizabilities and hyperpolarizabilities for the lithium isotopes $^6$Li and $^7$Li in the ground state $2^2S$ and the excited states $2^2P$ and $3^2D$, as well as the leading resonance and dispersion long-range…
Theory of long-range interactions between an atom in its ground S state and a linear molecule in a degenerate state with a non-zero projection of the electronic orbital angular momentum is presented. It is shown how the long-range…
In this paper we employ the hydrodynamic formulation of time-dependent density functional theory to obtain the van der Waal coefficients $C_{6}$ and $C_{8}$ of alkali-metal clusters of various sizes including very large clusters. Such…
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…
The electric dipole polarizabilities evaluated at imaginary frequencies for hydrogen, the alkali-metal atoms, the alkaline earth atoms, and the inert gases are tabulated along with the resulting values of the atomic static polarizabilities,…