Related papers: Local-density approximation for exchange energy fu…
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…
We propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional, we introduce an efficient ansatz…
We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead it is based on…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…
Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…
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.…
This chapter provides a basic introduction to excited-state extensions of density functional theory (DFT), including time-dependent (TD-)DFT in both its linear-response and its explicitly time-dependent formulations. As applied to the…
With the eigenfunctional theory, we study a general interacting electron system, and give a rigorous expression of its ground state energy which is composed of two parts, one part is contributed by the non-interacting electrons, and another…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
Recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states are reviewed. Both Gross-Oliveira-Kohn (GOK) and $N$-centered ensemble formalisms, which are mathematically very similar and…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by a fictitious XC density, which is in turn a…
By introducing a phase field and solving the eigen-functional equation of particles, we obtain the exact expressions of the ground state energy as a functional of the particle density for interacting electron/boson systems, and a…
Implicit and explicit density functionals for the exchange energy in finite two-dimensional systems are developed following the approach of Becke and Roussel [Phys. Rev. A 39, 3761 (1989)]. Excellent agreement for the exchange-hole…
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…
Time-dependent density-functional theory (TDDFT) is an extension of ground-state density-functional theory which allows the treatment of electronic excited states and a wide range of time-dependent phenomena in the linear and nonlinear…
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are…
Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-\textit{independent} extension of density-functional theory (DFT) which allows to compute excited-state energies via the derivatives of the ensemble energy…
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the…