Related papers: Electron correlations and silicon nanocluster ener…
Cubic hafnia (HfO$_2$) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the…
Using density functional theory (DFT), Hartree-Fock, exact diagonalization, and numerical renormalization group methods we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and…
In principle, many-electron correlation energy can be precisely computed from a reduced Wigner distribution function ($\mathcal{W}$) thanks to a universal functional transformation ($\mathcal{F}$), whose formal existence is akin to that of…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
The electronic structure of nanocylinder without and with a small perturbation is investigated with the help of calculation of the local density of states. A continuum gauge field-theory model is used for this purpose. In this model, Dirac…
In the last decade, a large number of studies at the experimental level in electrochemical systems for energy storage devices have been performed. However, theoretical approaches are highly desirable to understand the physicochemical…
Silicon nanoparticles are widely used in the medical area and until now they have not manifested toxicological effects in humans beings. In order to understand the physical properties that determine their low-toxicity, we perform ab initio…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
Because it is easily switched from insulator to metal either via chemical doping or electrical gating, silicon is at the core of modern information technology and remains a candidate platform for quantum computing. The metal-to-insulator…
Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…
We study the correlation energy, the effective anisotropy parameter, and quantum fluctuations of the pseudospin magnetization in bilayer quantum Hall systems at total filling factor nu=1 by means of exact diagonalizations of the Hamiltonian…
Using density functional theory (DFT) and quantum Monte Carlo (QMC) calculations we show that the B12Hn and B12Fn (n = 0-4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we…
The effect of hydrogen adsorption on the magnetic properties of an Fe$_3$ cluster immersed in a Cu(111) surface has been calculated using densifty functional theory and the results used to parametrize an Alexander-Anderson model which takes…
The dynamical conductivity $\sigma (\omega)$, reflectivity $R(\omega)$, and tunneling density of states $N(\omega)$ of strongly correlated systems (like heavy fermions) with a spin-density wave (SDW) magnetic order are studied as a function…
We discuss the role of dynamical many-electron effects in the physics of iron and iron-rich solid alloys under applied pressure on the basis of recent ab initio studies employing the dynamical mean-field theory (DMFT). Electronic…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
Rare-earth nickelates exhibit a metal-insulator transition accompanied by a structural distortion that breaks the symmetry between formerly equivalent Ni sites. The quantitative theoretical description of this coupled electronic-structural…
Characterizing the electronic structure of the iron--sulfur clusters in nitrogenase is necessary to understand their role in the nitrogen fixation process. One challenging task is to determine the protonation state of the intermediates in…
Modern nanotechnology allows producing, depending on application, various quantum nanostructures with the desired properties. These properties are strongly influenced by the confinement potential which can be modified, e.g., by electrical…
It is shown theoretically that the confinement of an electron at a repulsive potential can exist in nanostructures subjected to a strong high-frequency electromagnetic field. As a result of the confinement, the metastable bound electron…