Related papers: Evaluation of Exchange-Correlation Energy, Potenti…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
We model the exchange-correlation (XC) energy density of the Si crystal and atom as calculated by variational Monte Carlo (VMC) methods with a gradient analysis beyond the local density approximation (LDA). We find the Laplacian of the…
In the previous paper of this series [JCTC 2020, 16, 3757], we presented a theoretical and algorithmic framework based on a localized representation of the occupied space that exploits the inherent sparsity in the real-space evaluation of…
We have calculated the frequency-dependent exact exchange (EXX) kernel of time-dependent (TD) density functional theory employing our recently proposed computational method based on cubic splines. With this kernel we have calculated the…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…
We show that the energy functional of ensemble Density Functional Theory (DFT) [Perdew et al., Phys. Rev. Lett. 49, 1691 (1982)] in systems with attractive interactions is a convex function of the fractional particle number N and is given…
We discuss a general form of the exchange energy for a homogeneous system of interacting electrons in two spatial dimensions which is particularly suited in the presence of a generic spin-orbit interaction. The theory is best formulated in…
Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: $E_{\rm xc}[\rho,{\bf m}]$. However, it is also correct to define the functional in terms of the curl of ${\bf…
A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…
Commonly used semilocal density functional approximations for the exchange-correlation energy fail badly when the true two dimensional limit is approached. We show, using a quasi-two-dimensional uniform electron gas in the infinite barrier…
Most of the density-to-potential inversion methods developed over the years follow a general algorithm $ v_{xc}^{i+1}(\textbf{r}) = v_{xc}^{i}(\textbf{r}) + \Delta v_{xc}(\textbf{r})$, where $\Delta v_{xc}(\textbf{r}) = \frac{\delta…
The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional within density-functional theory (DFT). However, the standard…
We show that the expression of the high-density (i.e small-$r_s$) correlation energy per electron for the one-dimensional uniform electron gas can be obtained by conventional perturbation theory and is of the form $\Ec(r_s) = -\pi^2/360 +…
The electronic structure of noble-gas solids is calculated within density functional theory's exact-exchange method (EXX) and compared with the results from the local-density approximation (LDA). It is shown that the EXX method does not…
We investigate the effect of exchange and correlation (xc) on the plasmon spectrum and the Coulomb drag between spatially separated low-density two-dimensional electron layers. We adopt a new approach, which employs dynamic xc kernels in…
We discuss some formal and practical aspects related to the replacement of Integral Dispersion Relations (IDR) by derivative forms, without high-energy approximations. We first demonstrate that, for a class of functions with physical…
Statistically studied are the equilibrium characteristics of a subsystem of mobile charges of one sort, taking into account the subsystem of fixed charges of the opposite sign creating a compensating electric background. The distribution of…
In this article we build a metric for a classical general relativistic electron model with QED corrections. We calculate the stress-energy tensor for the radiative corrections to the Coulomb potential in both the near-field and far-field…
It is well understood that various alternatives are available within EM theory for the definitions of energy density, momentum transfer, EM stress-energy tensor, and so forth. Although the various options are all compatible with the basic…
There has been an enduring interest and controversy about whether or not one can define physically meaningful energy density and stress fields, $e(\bf{r})$ and $\sigma_{\alpha \beta}(\bf{r})$, since the two forms of the kinetic energy,…