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Low-temperature scanning tunneling microscopy is used here to study dynamic bonding of gold atoms on surfaces under low coordination conditions. In the experiments, using an atomically-sharp gold tip, a gold adatom is deposited onto a gold…
The electronic structures of a variety of experimentally identified gold and silver nanoclusters from 20 to 246 atoms, either unprotected or protected by several types of ligands, are characterized by using point group specific symmetry…
The static response properties and the structural stability of silver clusters in the size range $1\le n \le 23$ have been studied using a linear combination of atomic Gaussian-type orbitals within the density functional theory in the…
The effect of smooth shape changes of metallic nanoparticles on localized surface plasmon resonances is assessed with a boundary integral equation method. The boundary integral equation method allows compact expressions of nanoparticle…
We have investigated the role of localized {\it d} bands in the dynamical response of Au, on the basis of {\it ab initio} pseudopotential calculations. The density-response function has been evaluated in the random-phase approximation. For…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Elastic electromagnetic form factors of nucleons are investigated both for the time-like and the space-like momentums under the condition that the QCD constraints are satisfied asymptotically. The unsubtracted dispersion relation with the…
In this review, we discuss the electronic structure of finite quantal systems on the nanoscale. After a few general remarks on the many-particle physics of the harmonic oscillator -- likely being the most studied example for the many-body…
The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=<N=<75. A remarkable similarity is observed between the…
We theoretically analyze dissociation of a harmonically trapped Bose-Einstein condensate of molecular dimers and examine how the spatial inhomogeneity of the molecular condensate affects the conversion dynamics and the atom-atom pair…
Computer simulations are used to investigate the response of a charged colloid and its surrounding microion cloud to an external electric field. Both static fields (DC) and alternating fields (AC) are considered. A mesoscopic simulation…
Structural, vibrational and thermal properties of densified sodium silicate (NS2) are investigated with classical molecular dynamics simulations of the glass and the liquid state. A systematic investigation of the glass structure with…
Systems of closely-spaced resonators can be strongly coupled by interactions mediated by scattered electromagnetic fields. In large systems the resulting response has been shown to be more sensitive to these collective interactions than to…
A spatial stochastic model is developed which describes the 3D nanomorphology of composite materials, being blends of two different (organic and inorganic) solid phases. Such materials are used, for example, in photoactive layers of hybrid…
Thermal stability properties and the melting-like transition of Na_n, n=13-147, clusters are studied through microcanonical molecular dynamics simulations. The metallic bonding in the sodium clusters is mimicked by a many-body Gupta…
Relativistic molecular dynamics are described in ultra-high temperature and MeV energy behaviors. In strongly-coupled systems, the Coulomb electrostatic field is collected in the infinite space, and the electromagnetic fields are added in…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
The glass is a disordered solid that processes distinct dynamical and elastic properties compared with crystal. How heterogeneous glassy materials can be and to what extent dynamics is encoded with structure and elasticity are long-standing…
Selected results of a classical simulation of N bodies in strong interaction are presented. The static properties of such classical systems are qualitatively similar to the known properties of atomic nuclei. The simulations of collisions…
We theoretically study physical properties of one-dimensionally and regularly placed solutes. The solute is rigid-body, has arrow-like shape, and changes its direction up or down. If the solutes are immersed in continuum solvent, nothing…