Related papers: Laplacian-level density functionals for the exchan…
A rigorous derivation of the density functional in the Hohenberg-Kohn theory is presented. With no assumption regarding the magnitude of the electric coupling constant $e^2$ (or correlation), this work provides a firm basis for…
Deorbitalization of a conventional meta-generalized-gradient exchange-correlation approximation replaces its dependence upon the Kohn-Sham kinetic energy density with a dependence on the density gradient and Laplacian. In principle, that…
We report measurements of the spin susceptibility in dilute (rs up to 10) AlAs two-dimensional (2D) electrons occupying a single conduction-band valley with an anisotropic in-plane Fermi contour, characterized by longitudinal and transverse…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
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…
We have investigated the dipole charge- and spin-density response of few-electron two-dimensional concentric nanorings as a function of the intensity of a perpendicularly applied magnetic field. We show that the dipole response displays…
The formalism of Kohn and Sham uses a specific (model) hamiltonian which highly simplifies the many-electron problem to that of noninteracting fermions. The theorem of Hohenberg and Kohn tells us that, for a given ground state density, this…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
We use spin-density functional theory to obtain novel expressions for the charge and spin local-field factors of an electron gas in terms of its electron-pair structure factors. These expressions (i) satisfy the compressibility and spin…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
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…
In this paper, we analyze several experiments that address the effects of electron-electron interactions in 2D electron (hole) systems in the regime of low carrier density. The interaction effects result in renormalization of the effective…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-)two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…