Related papers: Optical response of small closed-shell sodium clus…
The adsorption of ethylene molecule on neutral, anionic and cationic gold clusters consisting of up to 10 atoms has been investigated using density-functional theory. It is demonstrated that C2H4 can be adsorbed on small gold clusters in…
Linear clusters made by tightly connecting two or more metallic nanoparticles have new types of surface plasmon resonances as compared to isolated nanoparticles. These new resonances are related to the size of the junction and to the number…
We present the first successful application of the coupled cluster approach to simulate the X-ray absorption (XA) spectrum of liquid water. The system size limitations of standard coupled cluster theory are overcome by employing a newly…
Ab initio molecular dynamics is used to study deformations of sodium clusters at temperatures $500\cdots 1100$ K. Open-shell Na$_{14}$ cluster has two shape isomers, prolate and oblate, in the liquid state. The deformation is stabilized by…
We report detailed results on ionization in metallic quantum--dot (QD) nanorings described by the extended Hubbard model at half filling obtained by exact numerical diagonalization. In spite of very strong electron correlations, the…
Despite tremendous potential of highly sensitive electronic detection of bio-molecules by nanoscale biosensors for genomics and proteomic applications, many aspects of experimentally observed sensor response (S) are unexplained within…
A major obstacle for computing optical spectra of solids is the lack of reliable approximations for capturing excitonic effects within time-dependent density-functional theory. We show that the trustful prediction of strongly bound…
We have experimentally studied the electronic $3p\leftarrow 3s$ excitation of Na atoms attached to $^3$He droplets by means of laser-induced fluorescence as well as beam depletion spectroscopy. From the similarities of the spectra…
We review the recent progress made in the computation of electromagnetic response functions in light and medium-mass nuclei using coupled-cluster theory. We show how a many-body formulation of the Lorentz integral transform method allows to…
The electron-hole correlation length serves as an intrinsic length scale for analyzing excitonic interactions in semiconductor nanoparticles. In this work, the derivation of electron-hole correlation length using the two-particle reduced…
It is shown that the errors of present-day exchange-correlation (xc) functionals are rather short ranged. For extended systems the correction can therefore be evaluated by analyzing properly chosen clusters and employing highest-quality…
As part of the ongoing NUCLEI-PACK project, this study presents a semi-classical framework for exploring the microscopic geometry of light and exotic nuclei based on optimized sphere packing of nucleons and clusters. Starting from explicit…
In this review, we discuss recent applications of the ab initio symmetry-adapted no-core shell-model (SA-NCSM) theory for study and prediction of structure and reactions of stable and unstable nuclei from light to medium mass range. We…
Measurements of polarization-dependent soft x-ray absorption reveal that the electronic states determining the low-energy excitations of Na$_{x}$CoO$_2$ have predominantly $a_{1g}$ symmetry with significant O $2p$ character. A large…
To understand the electronic shell- and supershell-structure in large metal clusters we have performed self-consistent calculations in the homogeneous, spherical jellium model for a variety of different materials. A scaling analysis of the…
We examine the validity of the spherical approximation $\gamma_{s}=(2\gamma_{2}+3\gamma_{3})/5$ in the Luttinger-Kohn Hamiltonian in calculating the subband dispersions of the hole gas. We calculate the realistic hole subband dispersions…
We describe techniques for comparing spectra extracted from cosmological simulations and observational data, using the same methodology to link Lyman-alpha properties derived from the simulations with properties derived from observational…
Recently, novel imaging techniques based on the 'memory-effect' speckle-correlations have enabled diffraction-limited imaging through scattering layers and around corners. These techniques, however, are currently limited to imaging only…
The observed clustering of Lyman-$\alpha$ lines is reviewed and compared with the clustering of CIV systems. We argue that a continuity of properties exists between Lyman-$\alpha$ and metal systems and show that the small-scale clustering…
The influence of electrostatic interactions on the ordering of sodium ions in Na$_x$CoO$_2$ is studied theoretically through Monte-Carlo simulations. For large $x$ small di- or tri-vacancy clusters are stable with respect to isolated Na…