Related papers: Local-spin-density functional for multideterminant…
Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced density-matrix functional theory to become a widely used method in electronic structure calculations. Here we examine…
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…
We introduce a new paradigm for finite and infinite strict-one-dimensional uniform electron gases. In this model, $n$ electrons are confined to a ring and interact via a bare Coulomb operator. In the high-density limit (small-$r_s$, where…
We propose a simple and accurate model for the electron static structure factors (and corresponding pair-correlation functions) of the 3D unpolarized homogeneous electron gas. Our spin-resolved pair-correlation function is built up with a…
We analyze the various approaches to construct exchange-correlation functionals which are able to describe states of definite spin multiplicity in the DFT realm and outline the characteristics of possible functionals consistent with the…
The charge and spin response of a spin--polarized electron gas is investigated including terms beyond the random phase approximation. We evaluate the charge response, the longitudinal and transverse spin response, and the mixed spin--charge…
We present a general approach for the construction of the exact local-energy-density functionals for a uniform N-dimensional electronic system in a magnetic field. For arbitrary dimension, we obtain explicit expressions for the matter,…
Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…
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…
The most challenging scenario for Kohn-Sham density functional theory, that is when the electrons move relatively slowly trying to avoid each other as much as possible because of their repulsion (strong-interaction limit), is reformulated…
We have developed new methods to calculate dispersion curves (analytically in the simpler cases) from which we are able to derive the spatial distribution of electron and current densities. We investigate the case where the magnetic field…
We investigate whether the entropic regularisation of the strictly-correlated-electrons problem can be used to build approximations for the kinetic correlation energy functional at large coupling strengths and, more generally, to gain new…
We derive the density functional for the ground-state energy of a two-dimensional, spin-polarized gas of neutral fermionic atoms with magnetic-dipole interaction, in the Thomas-Fermi-Dirac approximation. For many atoms in a harmonic trap,…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
We study non-linear adiabatic connection paths in density-functional theory using modified electron-electron interactions that perform a long-range/short-range separation of the Coulomb interaction. These adiabatic connections allows to…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to…
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…
In a previous work [L.Delle Site, J.Phys.A 40, 2787 (2007)] the derivation of an analytic expression for the kinetic functional of a many-body electron system has been proposed. Though analytical, the formula is still non local…
We present an extensive comparative study of ground-state densities and pair distribution functions for electrons confined in two-dimensional parabolic quantum dots over a broad range of coupling strength and electron number. We first use…