Related papers: Simple and accurate exchange energy for density fu…
We study Coulomb drag between an active layer with a clean electron liquid and a passive layer with a pinned electron lattice in the regime of fast intralayer equilibration. Such a two-fluid system offers an experimentally realizable way to…
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…
We reformulate and extend porous electrode theory for non-ideal active materials, including those capable of phase transformations. Using principles of non-equilibrium thermodynamics, we relate the cell voltage, ionic fluxes, and Faradaic…
Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functional of the electronic density. The functional is optimized…
The dynamical, long-wavelength longitudinal and transverse exchange-correlation potentials for a homogeneous electron gas are evaluated in a microscopic model based on an approximate decoupling of the equation of motion for the…
We calculate the short-range exchange-correlation energy of the uniform electron gas with two modified electron-electron interactions. While the short-range exchange functionals are calculated analytically, Coupled-Cluster and…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground state energies in finite cells are…
Semi-classical methods of statistical mechanics can incorporate essential quantum effects by using effective quantum potentials. An ideal Fermi gas interacting with an impurity is represented by a classical fluid with effective…
The analysis of correlation energy of the simplest first approximation of a variational method for the intrashell states of two-electron atoms is the purpose of the present work. This method allows to divide energy of atom on Coulomb and…
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…
In principle, many-electron correlation energy can be precisely computed from a reduced Wigner distribution function ($\mathcal{W}$) thanks to a universal functional transformation ($\mathcal{F}$), whose formal existence is akin to that of…
We investigate theoretically the energy exchange between electrons of two co-propagating, out-of-equilibrium edge states with opposite spin polarization in the integer quantum Hall regime. A quantum dot tunnel-coupled to one of the edge…
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…
The combination of a recently proposed linear interpolation method (LIM) [Senjean et al., Phys. Rev. A 92, 012518 (2015)], which enables the calculation of weight-independent excitation energies in range-separated ensemble…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
By extrapolating the energies of non-relativistic atoms and their ions with up to 3000 electrons within Kohn-Sham density functional theory, we find that the ionization potential remains finite and increases across a row, even as…
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…
A new method to determine electron correlation energy is described. This method is based on a better representation of the potential due to interacting electrons that is obtained by specifying both the average and standard deviation. The…
The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclear systems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock…