Related papers: Exchange-correlation potentials for multi-orbital …
We construct a generalized-gradient approximation for the exchange-energy density of finite two-dimensional systems. Guided by non-empirical principles, we include the proper small-gradient limit and the proper tail for the exchange-hole…
We study the Kondo effect and related transport properties in orbitally degenerate vertical quantum dot systems with plural electrons. Applying the non-crossing approximation to the three-orbital Anderson impurity model with the finite…
We formulate a Hartree-Fock-LAPW method for electronic band structure calculations. The method is based on the Hartree-Fock-Roothaan approach for solids with extended electron states and closed core shells where the basis functions of…
Exchange interaction has been studied for electrons in coupled quantum dots (QD's) by a configuration interaction method using confinement potentials with different profiles. The confinement potential has been parametrized by a two-centre…
The exact exchange-correlation (xc) potential of time-dependent density functional theory has been shown to have striking features. For example, step and peak features are generically found when the system is far from its ground-state, and…
Numerical studies are presented to assess error estimates for a separable (Hartree) approximation for dynamically evolving composite quantum systems which exhibit distinct scales defined by their mass and frequency ratios. The relevant…
State-of-the-art simulation tools for non-equilibrium quantum transport systems typically take the current-carrier occupations to be described in terms of equilibrium distribution functions characterised by two different electro-chemical…
We study theoretically a double quantum dot hydrogen molecule in the GaAs conduction band as the basic elementary gate for a quantum computer with the electron spins in the dots serving as qubits. Such a two-dot system provides the…
The recent discovery of superconductivity under high pressure in the ladder compound BaFe$_2$S$_3$ has opened a new field of research in iron-based superconductors with focus on quasi one-dimensional geometries. In this publication, using…
We investigate the effect of Cooper pair injection in shifting biexciton energy level of low-symmetry (C2v) quantum dots (QDs) exhibiting nontrivial fine structure splitting. Coupling QDs to the superconducting coherent state forms extra…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…
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…
The possibility of a novel type of semiconductor quantum dots obtained by spatially modulating the spin-orbit coupling intensity in III-V heterostructures is discussed. Using the effective mass model we predict confined one-electron states…
We show that multi-orbital and density-induced tunneling have a significant impact on the phase diagram of bosonic atoms in optical lattices. Off-site interactions lead to density-induced hopping, the so-called bond-charge interactions,…
By using band structure calculations of quantum mechanical theory, some important peaks of DoS (Density of States) were obtained and classified based on crystal structure laws of cuprate superconductivity. In particular, the orbital…
Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analysing its peculiar features and comparing it with the response…
Predictions of the spectroscopic properties of low-lying states are critical for nuclear structure studies, but are problematic for nuclei with an odd nucleon due to the interplay of the unpaired single particle with nuclear collective…
We calculate the exchange energy in two dimensional laterally coupled quantum dots using Heitler-London, Hund-Mullikan and variational methods. We assess the quality of these approximations in zero and finite magnetic fields comparing…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density…