Related papers: Universal correction for the Becke-Johnson exchang…
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…
We show how to obtain a complete set of electromagnetic corrections to a given nonperturbative model of strong interactions based on integral equations. The gauge invariance of these corrections is a consequence of their completeness.
Density scaling has a rich history in density functional theory, providing exact conditions for use in the construction of ever more accurate approximations to the unknown exchange-correlation functional. We define a conjugate potential…
Electronic structures are fully determined by the exchange-correlation (XC) potential. In this work, we develop a new method to construct reliable XC potentials by properly mixing the exact exchange and the local density approximation…
Very recently, in the 2011 version of the Wien2K code, the long standing shortcome of the codes based on Density Functional Theory, namely, its impossibility to account for the experimental band gap value of semiconductors, was overcome.…
It is shown that field-theory based single boson exchange potentials cannot be identified to those of the Yukawa or Coulomb type that are currently inserted in the Schr\"odinger equation. The potential which is obtained rather corresponds…
Quantum-electrodynamical density-functional theory (QEDFT) provides a promising avenue for exploring complex light-matter interactions in optical cavities for real materials. Similar to conventional density-functional theory, the Kohn-Sham…
The exchange-correlation hole density of the infinitely stretched (dissociated) hydrogen molecule can be cast into a closed analytical form by using its exact wave function. This permits to obtain an explicit exchange-correlation energy…
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via…
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
We calculate the exact Kohn-Sham (KS) scalar and vector potentials that reproduce, within current-density functional theory, the steady-state density and current density corresponding to an electron quasiparticle added to the ground state…
In the search for an accurate and computationally efficient approximation to the exact exchange potential of Kohn-Sham density functional theory, we recently compared various semilocal exchange potentials to the exact one [F. Tran et al.,…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…
The nonrelativistic many-electron system in the forward, exchange and BCS approximation is considered. In this approximation, which is still quartic in the annihilation and creation operators, the model is explicitly solvable for arbitrary…
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…
In this work, we present expressions for the full effective potential corresponding to the one-photon exchange interaction within the framework of an effective Schr\"{o}dinger-like equation, which is derived exactly from the Bethe-Salpeter…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities…
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…