The exact ground-state exchange-correlation functional of Kohn-Sham density functional theory yields the exact transmission through an Anderson junction at zero bias and temperature. The exact impurity charge susceptibility is used to construct the exact exchange-correlation potential. We analyze the successes and limitations of various types of approximations, including smooth and discontinuou...

The electronic structure of the zincblende (ZB) phase of AlN, GaN and InN has been investigated by using the exact-exchange (EXX) Kohn–Sham density functional theory, with the Ga 3d and In 4d electrons treated both as valence states and as part of the frozen core. Our EXX bandgaps for AlN and GaN (obtained with the semicore Ga 3d electrons included as core states) are found to be in good agreem...

A system of N vortices in a two-dimensional harmonic trap is considered. The vortices are treated as Yukawa bosons. The problem is solved using the Density functional theory within Kohn-Sham scheme.

The properties of many materials at the atomic scale depend on the electronic structure, which requires a quantum mechanical treatment. The most widely used approach to make such a treatment feasible is density functional theory (DFT), the advances in which were presented and discussed during the DFT conference in Debrecen. Some of these issues are presented in this Special Issue.

For the first time, a complete implementation of coupled perturbed density functional theory ~CPDFT! for the calculation of NMR spin–spin coupling constants ~SSCCs! with pure and hybrid DFT is presented. By applying this method to several hydrides, hydrocarbons, and molecules with multiple bonds, the performance of DFT for the calculation of SSCCs is analyzed in dependence of the XC functional ...

In this paper, using the concept of measure of noncompactness, which is a very useful and powerful tools in nonlinear functional analysis, metric fixed point theory and integral equations, we introduce a new contraction on a Banach space. For this purpose by using of a measure of noncompactness on a finite product space, we obtain some generalizations of Darbo’s fixed-point theorem. Then, with ...

In this paper, we study the existence of generalized solutions for the infinite dimensional nonlinear stochastic differential inclusions $dx(t) in F(t,x(t))dt +G(t,x(t))dW_t$ in which the multifunction $F$ is semimonotone and hemicontinuous and the operator-valued multifunction $G$ satisfies a Lipschitz condition. We define the It^{o} stochastic integral of operator set-valued stochastic pr...