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We explore the collective electromagnetic response in atomic clusters of various sizes and geometries. Our aim is to understand, and hence to control, their dielectric response, based on a fully quantum-mechanical description which captures…
We investigate theoretically the formation of collective excitations in atomic scale quasi-one dimensional metallic nanostructures. The response of the system is calculated within the linear response theory and random phase approximation.…
Nano-plasmas produced, e.g. in clusters after short-pulse laser irradiation, can show collective excitations as derived from the time evolution of fluctuations in thermodynamic equilibrium. Molecular dynamical simulations are performed for…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
Understanding the electron dynamics and transport in metallic and semiconductor nanostructures -- such as metallic nanoparticles, thin films, quantum wells and quantum dots -- represents a considerable challenge for today's condensed matter…
The collective electronic excitation in planar sodium clusters is studied by time-dependent density functional theory calculations. The formation and development of the resonances in photoabsorption spectra are investigated in terms of the…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
We report a general macroscopic theory for the electrodynamic response of semi-infinite metals (SIMs). The theory includes the hitherto overlooked capacitive effects due to the finite spatial extension of a surface. The basic structure of…
We present results of ab initio theoretical investigations of the excitation spectra of correlated electrons in metals (Al, K, and Li) and their interplay with inelastic scattering experiments. We resolve various anomalies contained in the…
Dynamic heterogeneity as one of the most important properties in supercooled liquids has been found for several decades. However, its structural origin remains open for many systems. Here, we propose a new structural parameter to…
The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…
We present recent theoretical investigations on the dynamics of metal clusters in contact with an environment, deposited of embedded. This concerns soft deposition as well as irradiation of the deposited/embedded clusters by intense laser…
Electron energy loss spectroscopy (EELS) can be used to probe plasmon excitations in nanostructured materials with atomic-scale spatial resolution. For structures smaller than a few nanometers quantum effects are expected to be important,…
The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…
We investigate the effects of "dynamic structural disorder" (DSD) on the behavior of supported nano-scale catalysts. DSD refers to the intrinsic fluctuating, inhomogeneous structure of such nano-scale systems. In contrast to bulk materials,…
The effective response depends sensitively on composite microstructure due to large fluctuations in the local electric field. For metallic clusters embedded in a dielectric host, the local field distributions are extremely inhomogeneous in…
We present an analytic ansatz to find the effective electrostatic potential and Coulomb correlations in multicenter problems, specifically homogeneous and doped clusters of metal atoms. The approach is based on a quasi-classical…
We use the ``isoconfigurational ensemble'' [Phys. Rev. Lett. {\bf 93}, 135701 (2004)] to analyze both dynamical and structural properties in simulations of a glass forming molecular liquid. We show that spatially correlated clusters of low…