Related papers: Studies on Size Dependent Structures and Optical P…
The separation dependence of the interaction between two resonant groups of CdSe/ZnS nanocrystallite quantum dots is studied at room temperature. A near-field scanning optical microscope is used to bring a group of mono-disperse ~6.5 nm…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…
The cluster size dependence of superconductivity in the conventional two-dimensional Hubbard model, commonly believed to describe high-temperature superconductors, is systematically studied using the Dynamical Cluster Approximation and…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
The systematic investigation of the ground state and fission properties of even-even actinides and superheavy nuclei with $Z=90-120$ from the two-proton up to two-neutron drip lines with proper assessment of systematic theoretical…
Multipolar plasmon oscillation frequencies and corresponding damping rates for nanospheres formed of the simplest free-electron metals are studied. The possibility of controlling plasmon features by choosing the size and dielectric…
We investigate the large-scale distribution of galaxy clusters taken from several X-ray catalogs. Different statistics of clustering like the conditional correlation function (CCF) and the minimal spanning tree (MST) as well as void…
The localized surface-plasmon resonances (LSPRs) of coinage-metal clusters and nanoparticles provide the basis for a great number of applications, the conception and necessary optimization of which require precise theoretical description…
The first-principle prediction of nanocluster stable structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects going…
The static electric dipole polarizability of $\mathrm{Na_N}$ clusters with even N has been calculated in a collective, axially averaged and a three-dimensional, finite-field approach for $2\le N \le 20$, including the ionic structure of the…
The quantum size effect (QSE) studies of metallic and semiconductor nanoparticles have received considerable attention for their applications in superconductivity, visible light emission, quantum dot devices and industrial catalysts. The…
Recent transient absorption experiments on CdS nanorods suggest that photoexcited holes rapidly trap to the surface of these particles and then undergo diffusion along the rod surface. In this paper, we present a semiperiodic DFT model for…
Two simple kinetic models of Quantum Size Effect-directed nanocluster self-assembly in circular atomic corrals are discussed. The models correspond to an adsorption (either a physisorption or a chemisorption) and an adsorption-diffusion…
We investigate the clustering of galaxy groups and clusters in the SDSS using the Berlind et al. (2006) group sample, which is designed to identify galaxy systems that each occupy a single dark matter halo. We estimate group masses from…
(abridged) We analyse the clustering features of Large Scale Structures (LSS) in the presence of massive neutrinos, employing a set of large-volume, high-resolution cosmological N-body simulations, where neutrinos are treated as a separate…
Colloidal core/shell nanocrystals are key materials for optoelectronics, enabling control over essential properties via precise engineering of the shape, thickness, and crystal lattice structure of their shell. Here, we apply the growth…
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…
We present results of a study of small stoichiometric $Cd_{n}Te_{n}$ ($1{\leq}n{\leq}6$) clusters and few medium sized non-stoichiometric $Cd_{m}Te_{n}$ [($m,n= 13, 16, 19$); ($m{\neq}n$)] clusters using the Density Functional formalism and…
Theory of electronic and optical properties of exciton and bi-exciton complexes confined in CdSe spherical nanocrystals is presented. The electron and hole states are computed using atomistic $sp^3d^5s^*$ tight binding Hamiltonian including…