Related papers: On Exchange-Correlation Energy in DFT Scenarios
Motivated by the controversy between quantum chemists and solid-state physicists, and by recent experimental results, spin-polarized density-functional (DFT) calculations are used to probe electron correlation in the Si(100) reconstructed…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…
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…
Knowledge of the properties of the exchange-correlation functional in the form $\frac 1\lambda v_{xc}([\rho _\lambda ],\frac{{\bf r}}\lambda )$, where $\rho _\lambda ({\bf r})=$ $\lambda ^3\rho (\lambda {\bf r}),$ is important when…
It is shown that the Hartree-plus-exchange-correlation density functional potential for an integer N-electron system differs by a constant form the corresponding potential for an (N-1)-electron system if the densities are determined from…
We calculate the ground state energy of cold and dense spin polarized quark matter with corrections due to correlation energy $(E_{corr})$. Expressions for $E_{corr}$ both in the non-relativistic and ultra-relativistic regimes have been…
We study model one-dimensional chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electrons (SCE) functional, which, by construction, becomes asymptotically exact in the limit of infinite…
Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free energy functional accurate over a wide range of state conditions.…
Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
A new look at the structure of the electron diffusion region in collisionless magnetic reconnection is presented. The research is based on a particle-in-cell simulation of asymmetric magnetic reconnection, which include a temperature…
Ground and excited states of a confined negative Hydrogen ion has been pursued under Kohn-Sham density functional approach by invoking a physically motivated work-function-based exchange potential. The exchange-only results are of near…
Recent progress in the formulation of a fully dynamical local approximation to time-dependent Density Functional Theory appeals to the longitudinal and transverse components of the exchange and correlation kernel in the linear…
The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin-density functional theory. As a case study, a…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…
A curious behavior of electron correlation energy is explored. Namely, the correlation energy is the energy that tends to drive the system toward that of the uniform electron gas. As such, the energy assumes its maximum value when a…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…
Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…