Related papers: A functional approach to the Van der Waals interac…
In recent years impressive progress has been made in the development of highly accurate energy density functionals, which allow to treat medium-heavy nuclei. In this approach one tries to describe not only the ground state but also the…
Although density functional theory (DFT) in principle includes even long-range interactions, standard implementations employ local or semi-local approximations of the interaction energy and fail at describing the van der Waals interactions.…
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…
We study the interaction between a neutral atom or molecule and a conductor-patched dielectric surface. We model this system by a perfectly reflecting disc lying atop of a non-dispersive dielectric half-space, both interacting with the…
A quantum electrodynamic calculation of the interaction of an excited-state atom with a ground-state atom is performed. For an excited reference state and a lower-lying virtual state, the contribution to the interaction energy naturally…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…
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…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
We present a first-principles computational study of solid 4He at T=0K and pressures up to 160GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom…
Long range electrostatic, induction and dispersion coefficients including terms of order $R^{-8}$ have been calculated by the sum over states method using time dependent density functional theory. We also computed electrostatic moments and…
We study the repulsive van der Waals interaction of cold rubidium $70S_{1/2}$ Rydberg atoms by analysis of time-delayed pair correlation functions. After excitation, Rydberg atoms are allowed to accelerate under the influence of the van der…
Repulsive short-range and attractive long-range van der Waals (vdW) forces have an appreciable role in the behavior of extended molecular systems. When using empirical force fields - the most popular computational methods applied to such…
van der Waals interactions govern the physics of a plethora of molecular structures. It is well known that the leading term in the distance-based London expansion of the van der Waals energy for atomic and molecular dimers decays as…
We establish, within the second quantization method, the general dipole-dipole Hamiltonian interaction of a system of $n$-level atoms. The variational energy surface of the $n$-level atoms interacting with $\ell$-mode fields and under the…
We demonstrate finite range binding potentials between pairs of Rydberg atoms interacting with each other via attractive and repulsive van der Waals potentials and driven by a microwave field. We show that, using destructive quantum…
Relativistic energy density functionals have become a standard framework for nuclear structure studies of ground-state properties and collective excitations over the entire nuclide chart. We review recent developments in modeling nuclear…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
Understanding how soft particles can fill the space is still an open question. Structures far from classical FCC or BCC phases are now commonly experimentally observed in many different systems. Models based on pair interaction between soft…
We derive the exchange-correlation potential corresponding to the nonlocal van der Waals density functional [M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)]. We use this potential…