Related papers: Modeling Na clusters in Ar matrices
Scanning near-field optical imaging (SNOM) using local active probes provides in general images of the electric part of the photonic local density of states. However, certain atomic clusters can supply more information by simultaneously…
We propose a design concept for tailoring the local density of optical states (LDOS) in dielectric nanostructures, based on the phase distribution of the scattered optical fields induced by point-like emitters. First we demonstrate that the…
The features of delayed desorption from CH4-doped Ar matrices irradiated with an electron beam of subthreshold energy were studied. Radiolysis products were detected by emission spectroscopy. The total desorption yield was monitored by…
A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…
Calculations of the BaF-Ar triatomic system are performed with a relativistic Hamiltonian and coupled cluster theory at the CCSD(T) level for 1386 positions of the Ar atom relative to the BaF molecule. Calculations are repeated with…
A systematic analysis of defect textures in facetted nanoparticles with polygonal configurations embedded in a nematic matrix is performed using the Landau-de Gennes model, homeotropic strong anchoring in a square domain with uniform…
A computational approach via implementation of the Principle Component Analysis (PCA) and Gaussian Mixture (GM) clustering methods from Machine Learning (ML) algorithms to identify domain structures of supercooled liquids is developed. Raw…
We present a novel approach for finding and evaluating structural models of small metallic nanoparticles. Rather than fitting a single model with many degrees of freedom, the approach algorithmically builds libraries of nanoparticle…
We simulate the collision of atomic clusters with a weakly attractive surface using molecular dynamics in a regime between soft-landing and fragmentation, where the cluster undergoes large deformation but remains intact. As a function of…
Cluster expansions are commonly employed as surrogate models to link the electronic structure of an alloy to its finite-temperature properties. Using cluster expansions to model materials with several alloying elements is challenging due to…
We provide a self-consistent electromagnetic theory of the coupling between dipole emitters and dissipative nanoresonators. The theory that relies on the concept of quasi-normal modes with complex frequencies provides an accurate…
Rare-earth (RE) containing alkali aluminoborosilicate glasses find increasingly broad technological applications, with their further development only impeded by yet-poor understanding of coordination environment and structural role of RE…
We carry out first-principle calculations of scalar and tensor components of the static electric dipole polarizabilities of six low-lying states of lithium (Li), sodium (Na) and potassium (K) alkali atoms in the linear response approach.…
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…
A microscopic theory of linear response based on the Vlasov equation is extended to systems having spheroidal equilibrium shape. The solution of the linearized Vlasov equation, which gives a semiclassical version of the random phase…
We introduce and investigate a coarse-grained model for quasi one-dimensional ferrogels. In our description the magnetic particles are represented by hard spheres with a magnetic dipole moment in their centers. Harmonic springs connecting…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
Precise localization of nanoparticles within a cell is crucial to the understanding of cell-particle interactions and has broad applications in nanomedicine. Here, we report a proof-of-principle experiment for imaging individual…
We present a method to locally probe spatially varying chemical composition of soft matter systems by use of optically controlled and elastically self-assembled plasmonic nanoantennae. Disc-shaped metal particles with sharp irregular edges…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…