Related papers: Exact and approximate Kohn-Sham potentials in ense…
The exact exchange-correlation (XC) potential in time-dependent density-functional theory (TDDFT) is known to develop steps and discontinuities upon change of the particle number in spatially confined regions or isolated subsystems. We…
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…
As density functional theory conventionally assumes that the density of a chosen model system (e.g., the Kohn-Sham system) is the same as the exact one, one might expect that approximations to the exact density introduce supplementary…
Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is the DFT analog of state-averaged wavefunction-based (SA-WF) methods. In GOK-DFT, the state-averaged (so-called ensemble) exchange-correlation (xc) energy is described…
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal functional of the density, through a local hybrid functional.…
Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Lett. 119, 243001 (2017); 123, 016401 (2019)] has shown that…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the Density Functional Theory framework, this surface barrier has two non-trivial components: exchange…
Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system. An important exact constraint for the construction of…
Frequency dependent exchange correlation kernels for time-dependent density functional theory can be used to construct approximate exchange-correlation potentials. The resulting potentials are usually not translationally covariant nor do…
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non- adiabatic approximations. The components are…
The inverse Kohn-Sham density-functional theory (inv-KS) for the electron density of the Hartree-Fock (HF) wave function was revisited within the context of the optimized effective potential (HF- OEP). First, it is proved that the exchange…
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)…
While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local density functional approximations curves upward and the…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
We analytically construct the wave function that, for a given initial state, produces a prescribed density for a quantum ring with two non-interacting particles in a singlet state. In this case the initial state is completely determined by…
While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…