Related papers: Electronic Structure of Multiple Dots

We present a study of the electronic structure of two laterally coupled gaussian quantum dots filled with two particles. The exact diagonalization method has been used in order to inspect the spatial correlations and examine the particular…

We report a successful measurement of the magnetic field-induced spin singlet-triplet transition in silicon-based coupled dot systems. Our specific experimental scheme incorporates a lateral gate-controlled Coulomb-blockaded structure in Si…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…

Electronic structure of ferromagnetic half-metal CrO$_2$ was studied by means of 53Cr nuclear magnetic resonance (NMR) spectroscopy and density functional theory (DFT). The measured NMR spectrum consists of three distinct spectral lines and…

Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…

Electronic structure and transport characteristics of coupled CdS and ZnSe quantum dots are studied using density functional theory and non equilibrium Greens function method respectively. Our investigations show that in these novel coupled…

Starting with an accurate pseudopotential description of the single-particle states, and following by configuration-interaction treatment of correlated electrons in vertically coupled, self-assembled InAs/GaAs quantum dot-molecules, we show…

The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…

Energy spectra, spin configurations, and entanglement characteristics of a system of four electrons in lateral double quantum dots are investigated using exact diagonalization (EXD), as a function of interdot separation, applied magnetic…

The magnetic character of the ground-state of two electrons on a double quantum dot, connected in series to left and right single-channel leads, is considered. By solving exactly for the spectrum of the two interacting electrons, it is…

We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…

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…

Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…

We study the ground state properties of rectangular quantum dots by using the spin-density-functional theory and quantum Monte Carlo methods. The dot geometry is determined by an infinite hard-wall potential to enable comparison to…

We present a study of ground state energies and densities of quantum dots in a magnetic field, which takes into account correlation effects through the Current-density functional theory (CDFT). The method is first tested against exact…

We report first-principles calculations of the electronic structure, magnon excitations, and phonons in magnetite (Fe$_3$O$_4$), jacobsite (MnFe$_2$O$_4$), and mixed manganese-zinc ferrites (Mn$_{x}$,Zn$_{1-x}$)Fe$_2$O$_4$ for…

In exact density functional theory (DFT) the total ground-state energy is a series of linear segments between integer electron points, a condition known as "piecewise linearity". Deviation from this condition is indicative of poor…

The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…

We engineer a system of two strongly confined quantum dots to gain reproducible electrostatic control of the spin at zero magnetic field. Coupling the dots in a tight ring-shaped potential with two tunnel barriers, we demonstrate that an…