Related papers: Exchange-correlation potential for Current Density…
We propose approximations which go beyond the local density approximation for the short-range exchange and correlation density functionals appearing in a multi-determinantal extension of the Kohn-Sham scheme. A first approximation consists…
The effective potential of electron--electron interaction and the two-particle \textquotedblleft density--density\textquotedblright\ correlation function have been calculated for a simple semiinfinite metal making allowance for the…
First-principles calculations based on density functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however,…
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors…
We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…
A method for extending traditional plasma transport theories into the strong coupling regime is presented. Like traditional theories, this is based on a binary scattering approximation, but where physics associated with many body…
Using $\epsilon$ expansion proposed in \cite{Nishida:2006br} we calculate density correlation function of the degenerate Fermi gas at infinite scattering length to next-to-leading order in $\epsilon$ for excitation energies below quasi…
We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc-energy and an…
The recent results of [J. Dubail, J.-M. St\'ephan, J. Viti, P. Calabrese, Scipost Phys. 2, 002 (2017)], which aim at providing access to large scale correlation functions of inhomogeneous critical one-dimensional quantum systems -- e.g. a…
Transverse energy and charged particle pseudorapidity densities at midrapidity and their ratio, $dE_{T}/d\eta\mid_{mid} / dN_{ch}/d\eta|_{mid}$, are evaluated in a statistical model with longitudinal and transverse flows for the wide range…
A method for calculating the Kohn--Sham exchange-correlation potential, $v_\text{XC}(\mathbf{r})$, from a given electronic wavefunction is devised and implemented. It requires on input one- and two-electron density matrices and involves…
Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system. An important exact constraint for the construction of…
The State--Specific Kohn--Sham Density Functional Theory [arXiv:physics/0506037] is used to derive the Kohn-Sham exchange-correlation potential $\vxc$ and exchange-correlation energy $\Eco$ as explicit functionals of $v_s$ and $\phi_1$,…
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We…
An alternative type of approximation for the exchange and correlation functional in density functional theory is proposed. This approximation depends on a variable $u$ that is able to detect inhomogeneities in the electron density $\rho$…
The exchange and correlation $E_{xc}$ of strongly correlated electrons in 2D layers of finite width are studied as a function of the density parameter $r_s$, spin-polarization $\zeta$ and the temperature $T$. We explicitly treat…
We review the progress that has been recently made in the application of time-dependent density functional theory to thermoelectric phenomena. As the field is very young, we emphasize open problems and fundamental issues. We begin by…
In a recent Letter, Dornheim et al. [PRL 125, 085001 (2020)] have investigated the nonlinear density response of the uniform electron gas in the warm dense matter regime. More specifically, they have studied the cubic response function at…
Recent work showed that the exact exchange-correlation potential of time-dependent density functional theory generically displays dynamical step structures. These have a spatially non-local and time-non-local dependence on the density in…