Related papers: Dependence of response functions and orbital funct…
A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…
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,…
Various orbital-dependent exchange-only potentials are studied which exhibit correct long-range asymptotic behaviour. We present the first application of these potentials for polymers and by one of these potentials for molecules. Kohn-Sham…
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…
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…
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 devise an efficient practical method for computing the Kohn-Sham exchange-correlation potential corresponding to a Hartree-Fock electron density. This potential is almost indistinguishable from the exact-exchange optimized effective…
We report equations of motion for the occupation numbers of natural spin orbitals and show that adiabatic extensions of common functionals employed in ground-state reduced-density-matrix-functional theory have the shortcoming of leading…
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…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…
Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…
Popular density functionals for the exchange-correlation energy typically fail to reproduce the degeneracy of different ground states of open-shell atoms. As a remedy, functionals which explicitly depend on the current density have been…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
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,…
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…