Related papers: Dispersion interactions from a local polarizabilit…
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…
Recent measurements of microsphere interactions in diverse media suggest that the standard dielectric-continuum models of solution-phase interactions are fundamentally incomplete. Experiments indicate that the interactions of charged…
This work is the second in the series "On the performance of QTP functionals applied to second-order response properties." In the first paper (J. Chem. Phys. 162, 054105, 2025), we demonstrated the good performance of Quantum Theory Project…
We study theoretically the van der Waals interaction between two atoms out of equilibrium with isotropic electromagnetic field. We demonstrate that at large interatomic separations, the van der Waals forces are resonant, spatially…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
The 1%-accurate calculations of the van der Waals interaction between an atom and a cavity wall are performed in the separation region from 3 nm to 150 nm. The cases of metastable He${}^{\ast}$ and Na atoms near the metal, semiconductor or…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…
We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small…
The self-interaction force of dislocation curves in metals depends on the local arrangement of the atoms and on the nonlocal interaction between dislocation curve segments. While these nonlocal segment-segment interactions can be accurately…
Density functional approximations are known to significantly overestimate the polarizabilities of long chain-like molecules. We study the static electric dipole polarizabilities and the vertical ionization potentials of polyacenes from…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
We consider van der Waals interactions between in-plane fibers, where the computational model employs the Lennard-Jones potential and the coarse-grained approach. The involved 6D integral over two interacting fibers is split into a 4D…
Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is…
At long distances interactions between neutral ground state atoms can be described by the Van der Waals potential V(r) =-C6/r^6-C8/r^8 - ... . In the ultra-cold regime atom-atom scattering is dominated by s-waves phase shifts given by an…
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…
Isothermal interfacial zones are investigated starting from a local energy which can be considered as the sum of two terms: one corresponding to a medium with a uniform composition equal to the local one and a second one associated with the…
We establish a general equivalence between van der Waals interaction energies within the formalism of the non-local van der Waals functional of the density functional theory and within the formalism of the field approach based on the…
We evaluate separation dependent van der Waal dispersion ($C_3$) coefficients for the interactions of the Li, Na, K and Rb alkali atoms with a graphene layer and with a single walled carbon nanotube (CNT) using the hydrodynamic and Dirac…
The particles of electrorheological fluids can be modelled as dielectric spheres (DS) immersed in a continuum dielectric. When an external field is applied, polarization charges are induced on the surfaces of the spheres and can be…
The structural and elastic properties of orthorhombic black phosphorus have been investigated using first-principles calculations based on density functional theory. The structural parameters have been calculated using the local density…