Related papers: Local density approximations from finite systems
For closed-shell systems, the local density approximation (LDA) and the LYP, BLYP, and B3LYP functionals are shown to be compatible with reference-state one-particle density-matrix theory, where this recently introduced formalism is based…
A simple optimization scheme is used to compute the density-density response function of an electron liquid. Higher order terms in the perturbation expansion beyond the random phase approximation are summed approximately by enforcing the…
We use variational quantum Monte Carlo to calculate the density-functional exchange-correlation hole n_{xc}, the exchange-correlation energy density e_{xc}, and the total exchange-correlation energy E_{xc}, of several electron gas systems…
We obtain the conductance of a system of electrons connected to leads, within time-dependent density-functional theory, using a direct relation between the conductance and the density response function. Corrections to the non-interacting…
We have calculated the exchange, correlation, and total electronic energy of a realistic InAs self-assembled quantum dot embedded in a GaAs matrix as a function of the number of electrons in the dot. The many-body interactions have been…
We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
Density functional methods were developed, in which the Coulomb electron-electron interaction is split into a long- and a short-range part. In such methods, one term is calculated using traditional density functional approximations, like…
State-of-the-art simulation tools for non-equilibrium quantum transport systems typically take the current-carrier occupations to be described in terms of equilibrium distribution functions characterised by two different electro-chemical…
Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved…
The force-balance equation of time-dependent density-functional theory presents a promising route towards obtaining approximate functionals, however, so far, no practical correlation functionals have been derived this way. In this work,…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism.…
We derive an approximate local density functional for the exchange-correlation energy to be used in density-functional calculations of two-dimensional systems. In the derivation we employ the Colle-Salvetti wave function within the scheme…
We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation…
The functional-renormalization-group aided density-functional theory (FRG-DFT) is applied to the two-dimensional homogeneous electron gas (2DHEG). The correlation energy of the 2DHEG is derived as a function of the Wigner-Seitz radius $…
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,…
The ground states of the homogeneous electron gas and the homogeneous electron liquid are cornerstones in quantum physics and chemistry. They are archetypal systems in the regime of slowly varying densities in which the exchange-correlation…
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…