Related papers: In search of a structural model for a thiolate-pro…
I present a critical overview of so-called "{\it ab initio}" DFT (density fuctional theory) based calculation schemes for the description of the electronic structure, energy spectrum, and optical response for strongly correlated 3$d$…
Four cluster models for a copper(I)oxide (111) surface have been designed, of which three were studied with respect to their applicability in density functional calculations in the general gradient approximation. Formic acid adsorption on…
Nanoflares in quiet-Sun regions during solar cycle 24 are studied with the best available plasma diagnostics to derive their energy distribution and contribution to coronal heating during different levels of solar activity. Extreme…
The size-dependent structures and optical properties of CdSeS nanoclusters in water medium are investigated. The stability of different size-dependent Cd$_n$Se$_m$S$_p$ nanoclusters (up to n=6) is studied using density functional…
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the…
Dimer models are well known as prototypes for locally constrained physics. They describe systems in which every site on a lattice must be attached to one dimer. Loop models are an extension of this idea, with the constraint that two dimers…
The electronic structure of the toroid D$_{6h}$-Au$_{42}$ is studied within the framework of the Hubbard Hamiltonian in the approximation of static fluctuations. An expression for the Fourier transform of the Green's function, the poles of…
Since graphene was synthesized the interest for building new 2D and 3D structures based on the carbon allotropes has been growing every day. One of these 3D structures is know as carbon schwarzites. Schwarzites consist of carbon…
Structural and electronic properties of ternary clusters AlkTilNim, where k, l, and m are integers and k + l + m = 4 are investigated. These clusters are generated and studied by performing a two-stage density functional theory (DFT)…
The crystal structure of Ba4NbRu3O12 is based on triangular planes of elongated Ru3O12 trimers oriented perpendicular to the plane. We report that it is semiconducting, that its Weiss temperature and effective magnetic moment are -155 K and…
We use the stacked gravitational lensing mass profile of four high-mass (M >~10^{15}Msun) galaxy clusters around z ~ 0.3 from Umetsu et al. to fit density profiles of phenomenological [Navarro-Frenk-White (NFW), Einasto, S\'ersic, Stadel,…
Spectral densities are calculated for the dimerized and frustrated S=1/2 chain using the method of continuous unitary transformations (CUTs). The transformation to an effective triplon model is realized in a perturbative fashion up to high…
We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…
An experimental and theoretical study on the structure and energetics of stellated gold clusters at several sizes is presented. Systematic molecular dynamics simulations on Kepler-Poisont classified clusters are performed based on…
AA Dor is an eclipsing, post common-envelope binary with an sdOB-type primary and a low-mass secondary. Eleven years ago, an NLTE spectral analysis showed a discrepancy in the surface gravity that was derived by radial-velocity and…
Four light-mass nuclei are considered by an effective two-body clusterisation method; $^6$Li as $^2$H$+^4$He, $^7$Li as $^3$H$+^4$He, $^7$Be as $^3$He$+^4$He, and $^8$Be as $^4$He$+^4$He. The low-energy spectrum of each is determined from…
The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO$_3$, SrFe$_{12}$O$_{19}$ and SrCoTiFe$_{10}$O$_{19}$) are studied using the density functional theory (DFT) methods.…
The local structure of the spinel LiRh$_2$O$_4$ has been studied using atomic pair distribution function (PDF) analysis of powder x-ray diffraction data. This measurement is sensitive to the presence of short Rh-Rh bonds that form due to…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…
Dispersion corrected density functional theory ($\omega$B97X-D DFT) method is used to study the molecular hydrogen adsorption in $Ni_nMg_m$ $(1\geq n\geq 3,1\geq m\geq9)$ clusters. All these clusters can effectively adsorb multiple $H_2$ in…