Related papers: Assessment of density functional approximations: l…
The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively-charged…
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…
Inspired by earlier work on the band-gap problem in insulators, we reexamine the treatment of strongly correlated Hubbard-type models within density-functional theory. In contrast to previous studies, the density is fully parametrized by…
Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation…
The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS…
The State--Specific Kohn--Sham Density Functional Theory [arXiv:physics/0506037] is used to derive the Kohn-Sham exchange-correlation potential $\vxc$ and exchange-correlation energy $\Eco$ as explicit functionals of $v_s$ and $\phi_1$,…
We present two methods of calculating the spatial entanglement of an interacting electron system within the framework of density-functional theory. These methods are tested on the model system of Hooke's atom for which the spatial…
Two electron interference experiments which are far from each other are considered. They are irradiated with correlated nonclassical electromagnetic fields, produced by the same source. The phase factors are in this case operators, and…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…
We study the transport properties of two electrons in a quasi one-dimensional disordered wire. The electrons are subject to both, a disorder potential and a short range two-body interaction. Using the approach developed by Iida et al. […
In spin-density-functional theory for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well explored; in…
Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron…
Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…
We propose a simple analytic representation of the correlation energy for the two-dimensional electron gas, as a function of the density and the spin polarization. This new parametrization includes most of the known high- and low- density…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free…
The correlation energies of the helium isoelectronic sequence and of Hooke's atom isoelectronic sequence have been evaluated using an assortment of local, gradient and meta-gradient density functionals. The results are compared with the…
The nature of electron correlations in bilayer graphene has been investigated. An analytic expression for the radial distribution function is derived for an ideal electron gas and the corresponding static structure factor is evaluated. We…
It is shown that the DFT exchange and correlation functionals satisfy an expression that couples exchange and correlation functionals and functional derivatives evaluated at three different densities and for two particle numbers. This…