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The effective potential formalism is applied to glass forming liquids, choosing a coupling potential such that the "order parameter", conjugated to the coupling strength, is the mean square displacement of the particles from their position…
First-principles calculations were used to compute the dielectric permittivities of hypothetical [La,Sc]2O3 solid solutions in the cubic (bixbyite) and hexagonal La2O3 phases. Dielectric enhancement is predicted at small Sc concentrations…
The stability of possible termination structures for the (010) surface of forsterite, $ Mg_2SiO_4 $, is studied using a density functional theory (DFT) based thermodynamic approach. The DFT calculations are used to estimate the surface…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
Measurements of energy separations in highly charged ions can in many cases nowadays be performed with very high accuracy, an accuracy that sometimes cannot be matched by the corresponding theoretical calcula- tions. Furthermore, it has…
The charge and magnetic form factors of light nuclei, mainly for mass numbers A<=4, provide a sensitive test of our understanding of nuclei. A number of "exact" calculations of the wave functions starting from the nucleon-nucleon…
First principles FLAPW- GGA calculations have been performed to predict the structural, electronic, cohesive and magnetic properties for hexagonal WC doped with all 3d metals. The optimized lattice parameters, density of states, cohesive…
An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation…
The performance of many-body perturbation theory for calculating ground-state properties is investigated. We present fully numerical results for the electron gas in three and two dimensions in the framework of the GW approximation. The…
The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb…
Possible candidates for the Mg2B3Ox nanostructures observed in bulk of polycrystalline MgB2 (Ref.1) have been studied using a combination of Z-contrast imaging, electron energy loss spectroscopy (EELS) and first-principles calculations. The…
High-$\kappa$ metal oxides are a class of materials playing an increasingly important role in modern device physics and technology. Here we report theoretical investigations of the properties of structural and lattice dielectric constants…
In this paper we present a critical discussion of the algorithms commonly used in N-body simulations of Galaxy Formation to deal with the energy equation governing heating and cooling, to model star formation and the star formation rate,…
In the molecular dynamics calculations for the free energy of ions and ionic molecules, we often encounter wet charged molecular systems where electrical neutrality condition is broken. This causes a problem in the evaluation of…
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of…
The structural properties and the band structures of the charge-transfer insulating oxides SrO, MgO and SrTiO3 are computed both within density functional theory in the local density approximation (LDA) and in the Hedin's GW scheme for…
We demonstrate that the charge distributions in Hubbard-model representations of transition metal oxide heterojucntions can be described by a Thomas-Fermi theory in which the energy is approximated as the sum of the electrostatic energy and…
Differential energy structure of a micro multi-charged-particle system and the beam internal potential energy is derived with consequent property and ecessary inference. Then by combining the energy differential structure with differential…
The energy gap of QCD is now understood very well. There is no doubt that the expansion in powers of the two lightest quark masses does represent a very useful tool for the analysis of the low energy structure. Concerning the expansion in…
Precipitation in Mg-Zn alloys was analyzed by means of first principles calculations. Formation energies of symmetrically distinct hcp Mg1-xZnx (0 < x < 1) configurations were determined and potential candidates for Guinier-Preston zones…