Related papers: Van der Waals forces in density functional theory:…
From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is…
Detailed experimental data for physisorption potential-energy curves of H2 on low-indexed faces of Cu challenge theory. Recently, density-functional theory has been developed to also account for nonlocal correlation effects, including van…
A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…
Based on the time-dependent density-functional theory, we have derived a rigorous formula for the stopping power of an {\it interacting} electron gas for ions in the limit of low projectile velocities. If dynamical correlation between…
The long-range quadrupole-quadrupole ($\sim R^{-5}$) and leading dispersion ($\sim R^{-6}$) interactions between all pairs of excited Hg($6s6p$) $^3P_0$, $^3P_1$, $^3P_2$, and $^1P_1$ atoms are determined. The quadrupole moments are…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
Exchange hole is the principle constituent in density functional theory, which can be used to accurately design exchange energy functional and range separated hybrid functionals coupled with some appropriate correlation. Recently, density…
It is shown that it is now possible to include van der Waals interactions via a nonempirical implementation of density functional theory to describe the correlation energy in electronic structure calculations on infinite systems of no…
Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum effects of electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the…
Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals…
Density Functional Theory has long struggled to obtain the exact exchange-correlational (XC) functional. Numerous approximations have been designed with the hope of achieving chemical accuracy. However, designing a functional involves…
Large biomolecular systems, whose function may involve thousands of atoms, cannot easily be addressed with parameter-free density functional theory (DFT) calculations. Until recently a central problem was that such systems possess an…
Although the precise microscopic knowledge of van der Waals interactions is crucial for understanding bonding in weakly bonded layered compounds, very little quantitative information on the strength of interlayer interaction in these…
Selecting excitations in localized orbitals to calculate long-range correlation contributions to range-separated density-functional theory can reduce the overall computational effort significantly. Beyond simple selection schemes of excited…
We introduce a new, general-purpose, range-separated hybrid van der Waals density \ph{functional, termed vdW-DF-ahbr,} within the non-empirical vdW-DF method [JPCM 32, 393001 (2020)]. It combines correlation from vdW-DF2 with a screened…
In the standard mean-field treatment of superconductors, the electron-electron interactions are assumed to be written in terms of local density operators. However, more general interactions, such as pair-hopping interactions, may exist or…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
Variational wave function is proposed to describe electronic properties of an array of one-dimensional conductors coupled by transverse hopping and interaction. For weak or intermediate in-chain interaction the wave function has the…
Based on macroscopic QED in linear, causal media, we present a consistent theory for the Casimir-Polder force acting on an atom positioned near dispersing and absorbing magnetodielectric bodies. The perturbative result for the van-der-Waals…