Related papers: Understanding Trap States in InP and GaP Quantum D…
Gas phase density-functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are reported for a data base of 98 ruthenium(II) polypyridine complexes. Comparison with X-ray crystal geometries and with experimental absorption…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
Defect induced trap states are essential in determining the performance of semiconductor photodetectors. The de-trap time of carriers from a deep trap could be prolonged by several orders of magnitude as compared to shallow trap, resulting…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
Using spin-density-functional theory, we study the electronic states of a two-dimensional parabolic quantum dot with up to N=58 electrons. We observe a shell structure for the filling of the dot with electrons. Hund's rule determines the…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
A spherical quantum dot (QD) heterosystem CdS/SiO$_2$ has been studied. Each QD has a hydrogen-like impurity in its center. Besides that, it has been accounted that a polarization trap for electron exists at the interfaces due to the…
We benchmark the ground state energies and the density profiles of atomic repulsive Fermi gases in optical lattices computed via Density Functional Theory (DFT) against the results of diffusion Monte Carlo (DMC) simulations. The main focus…
Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are studied in detail. The asymptotic…
We analyze theoretically the effects of electron-phonon interaction in the dynamics of an electron that can be trapped to a localized state and detrapped to an extended band state of a small quantum dot (QD) using a simple model system. In…
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…
In quantum dot (QD) electron transport experiments additional features can appear in the differential conductance $dI/dV$ that do not originate from discrete states in the QD, but rather from a modulation of the density-of-states (DOS) in…
Density functional theory (DFT) can be quite advantageous in advancing the field of catalysis because of the microscopic insights it provides, and thus can guide experimental searches of novel catalysts. Several recent works have…
In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…
We apply wave packet methods to study an ion-trap system in the strong excitation regime imposing neither the rotating wave nor the Lamb-Dicke approximations. By this approach we show the existence of states with restricted phase space…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
The performance of many superconducting devices is degraded in presence of non-equilibrium quasiparticles in the superconducting part. One promising approach towards their evacuation is the use of normal-metal quasiparticle traps, where…
An oversight of several previous results from local density approximation (LDA) calculations appear to have led to an incomplete, and hence misleading, characterization of the capability of density functional theory (DFT) to describe…
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
We use spin-density-functional theory to study the spacing between conductance peaks and the ground-state spin of 2D model quantum dots with up to 200 electrons. Distributions for different ranges of electron number are obtained in both…