Related papers: Local Spin-density Approximation Exchange-correlat…
The recently introduced local moment approach (LMA) is extended to encompass single-particle dynamics and transport properties of the Anderson impurity model at finite-temperature, T. While applicable to arbitrary interaction strengths,…
In this work we have studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory (TDDFT). Correlation energies have been calculated for a number of…
Using the Singwi-Tosi-Land-Sjolander theory we have studied the many-body effects in the two-dimensional electron gas with arbitrary polarization at finite temperatures. We have calculated the structure factors, pair correlation functions,…
For a fermion gas with equally spaced energy levels, the density and the pair correlation function are obtained. The derivation is based on the path integral approach for identical particles and the inversion of the generating functions for…
The spin and density correlation functions of the two-dimensional Hubbard model at low electronic density $<n>$ are calculated in the ground state by using the power method, and at finite temperatures by using the quantum Monte Carlo…
We use the now well known spin-unpolarized exchange-correlation energy E_{xc} of the uniform electron gas as the basic ``many-body'' input to determine the temperature T_q of a classical Coulomb fluid having the same correlation energy as…
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…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
Recently, Tao and Mo proposed an accurate meta-generalized gradient approximation for the exchange-correlation energy. The exchange part is derived from the density matrix expansion, while the correlation part is obtained by improving the…
We present a local density approximation (LDA) for one-dimensional (1D) systems interacting via the soft-Coulomb interaction based on quantum Monte-Carlo calculations. Results for the ground-state energies and ionization potentials of…
The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional…
Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in…
We derive approximate expressions for the static local field factors of a spin polarized two-dimensional electron gas which smoothly interpolate between their small- and large-wavevector asymptotic limits. For the unpolarized electron gas,…
A systematic way of improving exchange-correlation energy functionals of density functional theory has been to make them satisfy more and more exact relations. Starting from the initial GGA functionals, this has culminated into the recently…
The recent major modification, r$^2$SCAN, of the SCAN (strongly constrained and appropriately normed) meta-GGA exchange-correlation functional is shown to give substantially better spin-crossover electronic energies (high spin minus low…
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 have developed an ensemble density functional theory which includes spin degrees of freedom for nonuniform quantum Hall systems. We have applied this theory using a local-spin-density approximation to study the edge reconstruction of…
The adiabatic connection fluctuation-dissipation theorem with the random phase approximation (RPA) has recently been applied with success to obtain correlation energies of a variety of chemical and solid state systems. The main merit of…