<Emphasis Type="Italic">Ab initio</Emphasis> theory of the electronic structure and spectra of impurity <Emphasis Type="Italic">nl</Emphasis> ions

The fundamentals of the theory of the electronic structure of impurity clusters and the results of numerical calculations for the iron-, lanthanum-, and actinium-group ions in Me⁺ⁿ: [L]_k clusters are presented. The effects of the interionic distance and ligands in the Me⁺ⁿ: [L]_k clusters on the electronic structure of the nl ^N and nl^N?1n′l′ configurations of the 3d, 4f, and 5f ions are considered. The correspondence between the optical and x-ray spectra of different impurity crystals is also analyzed.     

<Emphasis Type="Italic">Ab initio</Emphasis> study of the aromaticity of hydrogenated fullerenes

An analysis of the global and local aromaticity was made for a series of hydrogenated fullerenes of the type C₆₀H_2n (n=1–6) at the ab initio HF(Hartree-Fock)/3–21G level of theory, the isomers considered being obtained with an octahedral addition pattern. The relation between this addition pattern and the magnetic properties was established, showing low aromatic regions to be preferred for addition. These results show that local aromaticity, as shown in the nucleus-independent chemical shift, can be used to predict addition sites in these systems.     

Effect of vanadium doping on the structure of TiAl: <Emphasis Type="Italic">Ab initio</Emphasis> calculations

The degree of tetragonality of TiAl and the effect of vanadium doping on it are studied theoretically in the framework of the coherent-potential approximation using ab initio potentials. It is shown that substitution of vanadium for Ti increases the degree of tetragonality, whereas substitution of vanadium for aluminum decreases the degree of tetragonality of the TiAl: V alloy and the lattice becomes virtually cubic when the vanadium content is about 8 at. %; this, in turn, can increase the plasticity of TiAl, which is brittle at low temperatures.     

<Emphasis Type="Italic">Ab initio</Emphasis> calculations of the equation of state and elastic constants of aluminum in the region of negative pressures

The results of ab initio calculations are presented for the specific energy, pressure, and elastic constants of an aluminum fcc single crystal with subnormal densities at T=0. Kinks in the elastic constant vs. density curves are revealed which are caused by the electronic topological transitions. An analysis of the mechanical stability of aluminum fcc crystal at negative pressures suggests that the polymorphic transition to a noncubic structure is possible. A method is suggested for taking into account the thermal nuclear excitation and the influence of zero-point vibrations on the pressure dependence of crystal density.     

<Emphasis Type="Italic">Ab initio</Emphasis> calculation of band absolute intensities in IR spectra

Ab initio calculations in a harmonic approximation of absorption band absolute intensities in infrared spectra were carried out for 3 hydrocarbons and 14 halogenated hydrocarbons. The calculated data were compared with experimental values of the absolute absorption intensities. It is shown that a Hartree–Fock calculation method overestimates significantly (by an average of 66%) the integrated absolute intensities of the fundamental bands in the region 575–4000 cm^–1. The deviation is reduced to 32% in the case of the MP2 method of accounting for electron correlations. Most of the overestimation occurs for bands corresponding to vibrations involving halogen atoms.     

<Emphasis Type="Italic">f</Emphasis>(<Emphasis Type="Italic">R</Emphasis>) Cosmology from <Emphasis Type="Italic">q</Emphasis>-theory

From a macroscopic theory of the quantum vacuum in terms of conserved relativistic charges (generically denoted by q ^(a) with label a), we have obtained, in the low-energy limit, a particular type of f(R) model relevant to cosmology. The macroscopic quantum-vacuum theory allows us to distinguish between different phenomenological f(R) models on physical grounds. The text was submitted by the authors in English.     

Light nuclei in <Emphasis Type="Italic">ab initio</Emphasis> approach with realistic inverse scattering <Emphasis Type="Italic">NN</Emphasis>-interaction

We discuss the studies of light nuclei in ab initio No-core Full Configuration approach based on extrapolations to the infinite model space of large-scale No-core Shell Model calculations on supercomputers. The convergence at the end of p shell and beginning of the sd shell can be achieved if only reasonable soft enough NN interactions are used. In particular, good predictions are obtained with a realistic JISP16 NN interaction obtained in J-matrix inverse scattering approach and fitted to reproduce light nuclei observables without three-nucleon forces. We discuss the current status of this NN interaction and its recent development.     

Non-vacuum Bianchi types <Emphasis Type="Italic">I</Emphasis> and <Emphasis Type="Italic">V</Emphasis> in <Emphasis Type="Italic">f</Emphasis> (<Emphasis Type="Italic">R</Emphasis>) gravity

In a recent paper (Sharif and Shamir in Class. Quantum Grav. 26:235020, 2009), we have studied the vacuum solutions of Bianchi types I and V spacetimes in the framework of metric f (R) gravity. Here we extend this work to perfect fluid solutions. For this purpose, we take stiff matter to find energy density and pressure of the universe. In particular, we find two exact solutions in each case which correspond to two models of the universe. The first solution gives a singular model while the second solution provides a non-singular model. The physical behavior of these models has been discussed using some physical quantities. Also, the function of the Ricci scalar is evaluated.     

Multiple two-variable <Emphasis Type="Italic">p</Emphasis>-adic <Emphasis Type="Italic">q-L</Emphasis>-function and its behavior at <Emphasis Type="Italic">s</Emphasis> = 0

The objective of this paper is to construct a multiple p-adic q-L-function of two variables which interpolates multiple generalized q-Bernoulli polynomials. By using this function, we solve a question of Kim and Cho. We also define a multiple partial q-zeta function which is related to the multiple q-L-function of two variables. Finally, we give a finite-sum representation of the multiple p-adic q-L-function of two variables and prove a multiple q-extension of the generalized formula of Diamond and Ferrero-Greenberg.     

Energy dependence of Cronin momentum in saturation model for <Emphasis Type="Italic">p</Emphasis> + <Emphasis Type="Italic">A</Emphasis> and <Emphasis Type="Italic">A</Emphasis> + <Emphasis Type="Italic">A</Emphasis> collisions

The energy dependence of the Cronin momentum for p + A and A + A collisions in the saturation model are calculated. This dependence is consistent with simple dimensional considerations and can be used to test the validity of the saturation model. It gives the possibility to distinguish the different variants of the saturation model with precise experimental data and to measure the x dependence of the saturation momentum.     

Ferromagnetism and ferroelectricity in Eu<Emphasis Type="Italic">X</Emphasis> (<Emphasis Type="Italic">X</Emphasis> = <Emphasis Type="Italic">O</Emphasis>, <Emphasis Type="Italic">S</Emphasis>): pressure effects

Ferromagnetism and ferroelectricity in Eu monochalcogenides have been investigated by ab initio density functional theory in the DFT+U approach. Exchange interaction parameters and Curie temperatures under pressure are studied and discussed using Heisenberg Hamiltonian with first and second-nearest-neighbor interactions. The calculations showed that the hydrostatic pressure perfectly improves the Curie temperature (EuO: T _C = 175 K; EuS: T _C = 33.8 K) and in the other hand it cannot induce the spontaneous polarization (P _s ). The effect of uniaxial and biaxial pressure is also studied. Although the uniaxial strains slightly increases the Curie temperature, it ensures the ferrolectricity in these systems by producing a spontaneous polarization of the order of P _s (EuO) = 57.50 μC/cm² and P _s (EuS) = 42.86 μC/cm² with pressures of 5% and 4%, respectively. The search for new model systems is a necessity to better understand the physics related to multiferroïc materials and to consider possible applications.     

Reconstruction of some cosmological models in <Emphasis Type="Italic">f</Emphasis>(<Emphasis Type="Italic">R</Emphasis>,<Emphasis Type="Italic">T</Emphasis>) cosmology

In this paper, we reconstruct cosmological models in the framework of f(R,T) gravity, where R is the Ricci scalar and T is the trace of the stress-energy tensor. We show that the dust fluid reproduces ΛCDM, phantom–non-phantom era and phantom cosmology. Further, we reconstruct different cosmological models, including the Chaplygin gas, and scalar field with some specific forms of f(R,T). Our numerical simulation for the Hubble parameter shows good agreement with the BAO observational data for low redshifts, z<2.     

<Emphasis Type="Italic">V</Emphasis>-<Emphasis Type="Italic">A</Emphasis> sum rules with <Emphasis Type="Italic">D</Emphasis> = 10 operators

The difference of vector and axial-vector charged current correlators is analyzed by means of QCD sum rules. The contribution of 10-dimensional 4-quark condensates is calculated and its value is estimated within the framework of the factorization hypothesis. It is compared to the result obtained from an operator fit of Borel sum rules in the complex q ²-plane, calculated from experimental data on hadronic -decays. This fit gives accurate values of the light quark condensate and the quark-gluon mixed condensate. The size of the high-order operators and the convergence of the operator series are discussed.Received: 10 May 2004, Revised: 7 September 2004, Published online: 18 November 2004     

A reanalysis of finite temperature <Emphasis Type="Italic">SU</Emphasis>(<Emphasis Type="Italic">N</Emphasis>) gauge theory

We revise the SU(N _c ), N _c =3,4,6, lattice data on pure gauge theories at finite temperature by means of a quasi-particle approach. In particular, we focus on the relation between the effective mass of the quasi-particle and the order of the deconfinement transition, the scaling of the interaction measure with N²_c -1N^{2}_{c} -1, the role of gluon condensate, and the screening mass.     

<Emphasis Type="Italic">O</Emphasis>(1) eV sterile neutrino in <Emphasis Type="Italic">f</Emphasis>(<Emphasis Type="Italic">R</Emphasis>) gravity

We refer [1] to the role of an additional O(1) eV sterile neutrino in modified gravity models. We find parameter constraints in particular f(R) gravity model using following up-to-dated cosmological data: measurements of the cosmic microwave background (CMB) anisotropy, the CMB lensing potential, the baryon acoustic oscillations (BAO), the cluster mass function and the Hubble constant. It was obtained for the sterile neutrino mass 0.47 eV < m _ν,sterile < 1 eV (2σ) assuming that the sterile neutrinos are thermalized and the active neutrinos are massless, not significantly larger than in the standard cosmology model within the same data set: 0.45 eV < m _ν,sterile < 0.92 eV (2σ). But, if the mass of sterile neutrino is fixed and equals ≈ 1.5 eV according to various anomalies in neutrino oscillation experiments, f(R) gravity is much more consistent with observation data than the CDM model.     

Spherical Symmetric Perfect Fluid Collapse in <Emphasis Type="Italic">f</Emphasis>(<Emphasis Type="Italic">R</Emphasis>, <Emphasis Type="Italic">T</Emphasis>) Gravity

This paper contains the study of spherically symmetric perfect fluid collapse in the frame work of f(R, T) modified theory of gravity. We proceed our work by considering the non-static spherically symmetric background in the interior and static spherically symmetric background in the exterior regions of the star. The junction conditions between exterior and interior regions are presented by matching the exterior and interior regions. The field equations are solved by taking the assumptions that the Ricci scalar as well as the trace of energy-momentum tensor are to be constant, for a particular f(R, T) model. By inserting the solution of the field equations in junction conditions, we evaluate the gravitational mass of the collapsing system. Also, we discuss the apparent horizons and their time formation for different possible cases. It is concluded that the term f(R ₀, T ₀) behaves as a source of repulsive force and that’s why it slowdowns the collapse of the matter.     

Exact Results for Topological Strings on Resolved <Emphasis Type="Italic">Y</Emphasis><Superscript><Emphasis Type="Italic"> p</Emphasis>,<Emphasis Type="Italic">q</Emphasis></Superscript> Singularities

We obtain exact results in α′ for open and closed A-model topological string amplitudes on a large class of toric Calabi-Yau threefolds by using their correspondence with five dimensional gauge theories. The toric Calabi-Yaus that we analyze are obtained as minimal resolution of cones over Y ^p,q manifolds and give rise via M-theory compactification to SU(p) gauge theories on . As an application we present a detailed study of the local case and compute open and closed genus zero Gromov-Witten invariants of the orbifold. We also display the modular structure of the topological wave function and give predictions for higher genus amplitudes. The mirror curve in this case is the spectral curve of the relativistic A ₁ Toda chain. Our results also indicate the existence of a wider class of relativistic integrable systems associated to generic Y ^p,q geometries.     

Top-quark <Emphasis Type="Italic">p</Emphasis><Subscript><Emphasis Type="Italic">T</Emphasis></Subscript>-spectra at CMS and flavor independence of <Emphasis Type="Italic">z</Emphasis>-scaling

We present new results of analysis of top-quark differential cross sections obtained by the CMS Collaboration in pp collisions in the framework of the z-scaling approach. The spectra are measured over a wide range of collision energy \(\sqrt s = 7,8,13TeV\) and transverse momentum p _T = 30?500 GeV/c of top-quark using leptonic and jet decay modes. Flavor independence of the scaling function ψ(z) is verified in the new kinematic range. The results of analysis of the top-quark spectra obtained at the LHC are compared with similar spectra measured in \(\overline p p\) collisions at the Tevatron energy \(\sqrt s = 1.96TeV\). A tendency to saturation of ψ(z) for the process at low z and a power-law behavior of ψ(z) at high z is observed. The measurements of high-p _T is observed. The measurements of highspectra of the top-quark production at highest LHC energy is of interest for verification of self-similarity of particle production, understanding flavor origin and search for new physics symmetries with top-quark probe.     

<Emphasis Type="Italic">f</Emphasis> (<Emphasis Type="Italic">R</Emphasis>) black holes

We study the f (R)-Maxwell black hole imposed by constant curvature and its all thermodynamic quantities, which may lead to the Reissner-Nordström-AdS black hole by redefining Newtonian constant and charge. Further, we obtain the f (R)-Yang-Mills black hole imposed by constant curvature, which is related to the Einstein-Yang-Mills black hole in AdS space. Since there is no analytic black hole solution in the presence of Yang-Mills field, we obtain asymptotic solutions. Then, we confirm the presence of these solutions in a numerical way.