Search results for "Clusters"

Distance-constrained data clustering by combined k-means algorithms and opinion dynamics filters

2014

Data clustering algorithms represent mechanisms for partitioning huge arrays of multidimensional data into groups with small in–group and large out–group distances. Most of the existing algorithms fail when a lower bound for the distance among cluster centroids is specified, while this type of constraint can be of help in obtaining a better clustering. Traditional approaches require that the desired number of clusters are specified a priori, which requires either a subjective decision or global meta–information knowledge that is not easily obtainable. In this paper, an extension of the standard data clustering problem is addressed, including additional constraints on the cluster centroid di…

Comparison of Internal Clustering Validation Indices for Prototype-Based Clustering

2017

Clustering is an unsupervised machine learning and pattern recognition method. In general, in addition to revealing hidden groups of similar observations and clusters, their number needs to be determined. Internal clustering validation indices estimate this number without any external information. The purpose of this article is to evaluate, empirically, characteristics of a representative set of internal clustering validation indices with many datasets. The prototype-based clustering framework includes multiple, classical and robust, statistical estimates of cluster location so that the overall setting of the paper is novel. General observations on the quality of validation indices and on t…

VizieR Online Data Catalog: Gaia DR2 sources in GC and dSph (Gaia Collaboration+, 2018)

2018

The files contains lists of possible members of each of the objects (75 globular clusters, 9 dwarf spheroidal galaxies, the Bootes I UFD, the LMC and SMC). The stars in these lists have been selected and used to determine the astrometric parameters of the corresponding objects following either the procedures described in Sec. 2.1 (for the clusters and dwarfs) or in Sec. 2.2 (for the LMC and SMC). The first column is the "source_id" as given by Gaia, the ra and declination of the star in degrees, and its G-band magnitude (known as "photgmean_mag" in the Gaia archive). (2 data files).

Spatial Diagnostics of Hg/Ar and Hg/Xe Discharge Lamps by Means of Tomography

2011

In this work, the diagnostics using tomography in Hg/Xe and Hg/Ar capillary lamps is presented. First, the imaging of the lamps was performed using selected emission lines of mercury, argon and xenon in different operation conditions. Thus the tomographic reconstruction was made, to determine the spatial distribution of the emitting Hg and rare gas atoms. Significant differences of the distribution of the emitting atoms have been found in vertical and horizontal operation positions. The emitting mercury atoms in the state 73S1 were differently distributed within the lamp in the vertical and horizontal lamp positions. The radial profile has demonstrated a substantial depletion of the popula…

55-Atom clusters of silver and gold: Symmetry breaking by relativistic effects

2006

Abstract Anionic 55-atom clusters of gold and silver are studied using density functional theory, scalar relativistic ab initio pseudopotentials and self-consistent generalized gradient corrections. An almost perfect icosahedron is found to be the clear ground state of Ag 55 - , and its electronic density of states agrees almost perfectly with recently measured high-resolution photoelectron spectra, up to the magnitude of the splitting of the highest free-electron shells by the Ih crystal field. A comparison between theory and a recent experiment allows one to assign icosahedral-based structures also for the Ag 57 - cluster. On the other hand, the Au 55 - cluster has several close-lying low…

A comparative study of the atomic and electronic structure of F centers in ferroelectric KNbO3: Ab initio and semi-empirical calculations

1998

Abstract The linear muffin-tin-orbital method combined with density functional theory (in a local density approximation) and the semi-empirical method of the intermediate neglect of the differential overlap (INDO) based on the Hartree-Fock formalism are used for the supercell study of the F centers (O vacancy with two electrons) in cubic and orthorhombic ferroelectric KNbO3 crystals. The two electrons are found to be considerably delocalized even in the ground state of the defect. Their wave functions extend over the two Nb atoms closest to the O vacancy and over other nearby atoms. Thus, the F center in KNbO3 resembles much more electron defects in the partly covalent SiO2 crystal (the so-…

The Journal of Physical Chemistry C Virtual Special Issue on Metal Clusters, Nanoparticles, and the Physical Chemistry of Catalysis

2021

Can aromaticity be connected with molecular polarizability? A theoretical study of benzene isomers and five-membered heterocyclic molecules

2004

Extended calculations of molecular electric dipole polarizability tensor, at Hartree-Fock and correlated level of accuracy (MP2, CCS, CC2, CCSD, and CCSD(T)) have been carried out to investigate whether aromaticity could be related to the electric dipole polarizability of planar ring systems. The calculations prove the exaltation of the average property of conjugated molecules, which is possibly due to their easily polarizable π-electron cloud. On the other hand, theoretical out-of-plane polarizability components are smaller in benzene than in any other C$_6$H$_6$ isomer. The aromatic stabilization energies of monosubstituted five-membered conjugated cyclic molecules increase in the same di…

Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene

1996

Algorithms for calculating singlet excitation energies in the coupled cluster singles and doubles (CCSD) model are discussed and an implementation of an atomic-integral direct algorithm is presented. Each excitation energy is calculated at a cost comparable to that of the CCSD ground-state energy. Singlet excitation energies are calculated for benzene using up to 432 basis functions. Basis-set effects of the order of 0.2 eV are observed when the basis is increased from augmented polarized valence double-zeta (aug-cc-pVDZ) to augmented polarized valence triple-zeta (aug-cc-pVTZ) quality. The correlation problem is examined by performing calculations in the hierarchy of coupled cluster models…

Dynamical Casimir-Polder force between an excited atom and a conducting wall

2016

We consider the dynamical atom-surface Casimir-Polder force in the non-equilibrium configuration of an atom near a perfectly conducting wall, initially prepared in an excited state with the field in its vacuum state. We evaluate the time-dependent Casimir-Polder force on the atom, and find that it shows an oscillatory behavior from attractive to repulsive both in time and in space. We also investigate the asymptotic behavior in time of the dynamical force and of related local field quantities, showing that the static value of the force, as obtained by a time-independent approach, is recovered for times much larger than the timescale of the atomic self-dressing, but smaller than the atomic d…