Related papers: Orbital-dependent second-order scaled-opposite-spi…
For exchange-correlation functionals that depend explicitly on the Kohn-Sham orbitals, the potential $V_{\mathrm{xc}\sigma}(\re)$ must be obtained as the solution of the optimized effective potential (OEP) integral equation. This is very…
The optimized effective potential (OEP) is the exact Kohn-Sham potential for explicitly orbital-dependent energy functionals, e.g., the exact exchange energy. We give a proof for the OEP equation which does not depend on the chain rule for…
The accurate prediction of electronic response properties of extended molecular systems has been a challenge for conventional, explicit density functionals. We demonstrate that a self-interaction correction implemented rigorously within…
Explicitly orbital-dependent approximations to the exchange-correlation energy functional of density functional theory typically not only depend on the single-particle Kohn-Sham orbitals but also on their occupation numbers in the ground…
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
The optimized effective potential (OEP) method presents an unambiguous way to construct the Kohn-Sham potential corresponding to a given diagrammatic approximation for the exchange-correlation functional. The OEP from the random-phase…
The optimized effective potential (OEP) method is a promising technique for calculating the ground state properties of a system within the density functional theory. However, it is not widely used as its computational cost is rather high…
The optimized effective potential (OEP) method allows for calculation of the local, effective single particle potential of density functional theory for explicitly orbital-dependent approximations to the exchange-correlation energy…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…
A description of non-collinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-component spinor orbitals. The equations for the effective…
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…
We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…
We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons. The (time non-local) optimized effective potential (OEP) equation for…
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment…
We review and expand on our work to impose constraints on the effective Kohn Sham (KS) potential of local and semi-local density functional approximations. In this work, we relax a previously imposed positivity constraint, which increased…
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…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
The concept of the effective one-electron potentials (OEP) has been useful for many decades in efficient description of electronic structure of chemical systems, especially extended molecular aggregates such as interacting molecules in…