Related papers: A hybrid functional for the exchange-correlation k…
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…
We formulate an adiabatic connection for the exchange-correlation energy in terms of pairing matrix fluctuation. This connection opens new channels for density functional approximations based on pairing interactions. Even the simplest…
The fundamental gap of an interacting many-electron system is given by the sum of the single-particle Kohn-Sham gap and the derivative discontinuity. The latter can be generated by advanced approximations to the exchange-correlation (XC)…
An alternative type of approximation for the exchange and correlation functional in density functional theory is proposed. This approximation depends on a variable $u$ that is able to detect inhomogeneities in the electron density $\rho$…
Time-dependent density functional theory is thought to work well for the test cases of He and Be atoms. We perform a quantum defect analysis of the s, p, and d Rydberg states of Be with accurate ground state Kohn-Sham potentials. The s- and…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
We study a model quantum dot system in an external magnetic field by using both the spin-density-functional theory and the current-spin-density-functional theory. The theories are used with local approximations for the spin-density and the…
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…
We introduce a short-range correlation density functional defined with respect to a multi-determinantal reference which is meant to be used in a multi-determinantal extension of the Kohn-Sham scheme of density functional theory based on a…
The large-$Z$ asymptotic expansion of atomic energies has been useful in determining exact conditions for corrections to the local density approximation in density functional theory. The correction for exchange is fit well with a leading $Z…
Current-density-functional theory is used to perturbatively calculate single-particle energies of open-shell atoms prepared in a current-carrying state. We focus on the highest occupied such energy, because its negative is, in principle,…
We construct the complementary short-range correlation relativistic local-density-approximation functional to be used in relativistic range-separated density-functional theory based on a Dirac-Coulomb Hamiltonian in the no-pair…
It is shown that the equation of motion of the one-particle Green function of an interacting many-electron system is governed by a multiplicative time-dependent exchange-correlation potential, which is the Coulomb potential of a…
We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…
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…
The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin-density functional theory. As a case study, a…
We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating…
I describe the Time-Dependent Superfluid Local Density Approximation, which is an adiabatic extension of the Density Functional Theory to superfluid Fermi systems and their real-time dynamics. This new theoretical framework has been applied…
The recent progress in the studies of nuclear charge-exchange excitations with localized covariant density functional theory is briefly presented, by taking the fine structure of spin-dipole excitations in 16O as an example. It is shown…
Exchange hole is the principle constituent in density functional theory, which can be used to accurately design exchange energy functional and range separated hybrid functionals coupled with some appropriate correlation. Recently, density…