Augmented space recursion for partially disordered systems

Off-stoichiometric alloys exhibit partial disorder, in the sense that only some of the sublattices of the stoichiometric ordered alloy become disordered. This paper puts forward a generalization of the augmented space recursion (ASR) (introduced earlier by one of us (Mookerjee et al 1997(*))) for systems with many atoms per unit cell. In order to justify the convergence properties of ASR we have studied the convergence of various moments of local density of states and other physical quantities like Fermi energy and band energy. We have also looked at the convergence of the magnetic moment of Ni, which is very sensitive to numerical approximations towards the k-space value 0.6 $\mu_{B}$ with the number of recursion steps prior to termination.Comment: Latex 2e, 21 Pages, 13 Figures, iopb style file attache

An analysis of mixed integer linear sets based on lattice point free convex sets

Split cuts are cutting planes for mixed integer programs whose validity is derived from maximal lattice point free polyhedra of the form $S:=\{x : \pi_0 \leq \pi^T x \leq \pi_0+1 \}$ called split sets. The set obtained by adding all split cuts is called the split closure, and the split closure is known to be a polyhedron. A split set $S$ has max-facet-width equal to one in the sense that $\max\{\pi^T x : x \in S \}-\min\{\pi^T x : x \in S \} \leq 1$. In this paper we consider using general lattice point free rational polyhedra to derive valid cuts for mixed integer linear sets. We say that lattice point free polyhedra with max-facet-width equal to $w$ have width size $w$. A split cut of width size $w$ is then a valid inequality whose validity follows from a lattice point free rational polyhedron of width size $w$. The $w$-th split closure is the set obtained by adding all valid inequalities of width size at most $w$. Our main result is a sufficient condition for the addition of a family of rational inequalities to result in a polyhedral relaxation. We then show that a corollary is that the $w$-th split closure is a polyhedron. Given this result, a natural question is which width size $w^*$ is required to design a finite cutting plane proof for the validity of an inequality. Specifically, for this value $w^*$, a finite cutting plane proof exists that uses lattice point free rational polyhedra of width size at most $w^*$, but no finite cutting plane proof that only uses lattice point free rational polyhedra of width size smaller than $w^*$. We characterize $w^*$ based on the faces of the linear relaxation

Correlation effects on the electronic structure of TiOCl: a NMTO+DMFT study

Using the recently developed N-th order muffin-tin orbital-based downfolding technique in combination with the Dynamical Mean Field theory, we investigate the electronic properties of the much discussed Mott insulator TiOCl in the undimerized phase. Inclusion of correlation effects through this approach provides a description of the spectral function into an upper and a lower Hubbard band with broad valence states formed out of the orbitally polarized, lower Hubbard band. We find that these results are in good agreement with recent photo-emission spectra.Comment: 4 pages, 3 figure

Accuracy control in ultra-large-scale electronic structure calculation

Numerical aspects are investigated in ultra-large-scale electronic structure calculation. Accuracy control methods in process (molecular-dynamics) calculation are focused. Flexible control methods are proposed so as to control variational freedoms, automatically at each time step, within the framework of generalized Wannier state theory. The method is demonstrated in silicon cleavage simulation with 10^2-10^5 atoms. The idea is of general importance among process calculations and is also used in Krylov subspace theory, another large-scale-calculation theory.Comment: 8 pages, 3 figures. To appear in J.Phys. Condens. Matter. A preprint PDF file in better graphics is available at http://fujimac.t.u-tokyo.ac.jp/lses/index_e.htm

The Reionization History and Early Metal Enrichment inferred from the Gamma-Ray Burst Rate

Based on the gamma-ray burst (GRB) event rate at redshifts of $4 \leq z \leq 12$, which is assessed by the spectral peak energy-to-luminosity relation recently found by Yonetoku et al., we observationally derive the star formation rate (SFR) for Pop III stars in a high redshift universe. As a result, we find that Pop III stars could form continuously at $4 \leq z \leq 12$. Using the derived Pop III SFR, we attempt to estimate the ultraviolet (UV) photon emission rate at $7 \leq z \leq 12$ in which redshift range no observational information has been hitherto obtained on ionizing radiation intensity. We find that the UV emissivity at $7 \leq z \leq 12$ can make a noticeable contribution to the early reionization. The maximal emissivity is higher than the level required to keep ionizing the intergalactic matter at $7 \leq z \leq 12$. However, if the escape fraction of ionizing photons from Pop III objects is smaller than 10%, then the IGM can be neutralized at some redshift, which may lead to the double reionization. As for the enrichment, the ejection of all metals synthesized in Pop III objects is marginally consistent with the IGM metallicity, although the confinement of metals in Pop III objects can reduce the enrichment significantly.Comment: 12 pages, 2 figures, ApJL accepte

W Plus Multiple Jets at the LHC with High Energy Jets

We study the production of a W boson in association with n hard QCD jets (for n>=2), with a particular emphasis on results relevant for the Large Hadron Collider (7 TeV and 8 TeV). We present predictions for this process from High Energy Jets, a framework for all-order resummation of the dominant contributions from wide-angle QCD emissions. We first compare predictions against recent ATLAS data and then shift focus to observables and regions of phase space where effects beyond NLO are expected to be large.Comment: 19 pages, 9 figure

Discovery of Broad Molecular lines and of Shocked Molecular Hydrogen from the Supernova Remnant G357.7+0.3: HHSMT, APEX, Spitzer and SOFIA Observations

We report a discovery of shocked gas from the supernova remnant (SNR) G357.7+0.3. Our millimeter and submillimeter observations reveal broad molecular lines of CO(2-1), CO(3-2), CO(4-3), 13CO (2-1) and 13CO (3-2), HCO^+ and HCN using HHSMT, Arizona 12-Meter Telescope, APEX and MOPRA Telescope. The widths of the broad lines are 15-30 kms, and the detection of such broad lines is unambiguous, dynamic evidence showing that the SNR G357.7+0.3 is interacting with molecular clouds. The broad lines appear in extended regions (>4.5'x5'). We also present detection of shocked H2 emission in mid-infrared but lacking ionic lines using the Spitzer IRS observations to map a few arcmin area. The H2 excitation diagram shows a best-fit with a two-temperature LTE model with the temperatures of ~200 and 660 K. We observed [C II] at 158um and high-J CO(11-10) with the GREAT on SOFIA. The GREAT spectrum of [C II], a 3 sigma detection, shows a broad line profile with a width of 15.7 km/s that is similar to those of broad CO molecular lines. The line width of [C~II] implies that ionic lines can come from a low-velocity C-shock. Comparison of H2 emission with shock models shows that a combination of two C-shock models is favored over a combination of C- and J-shocks or a single shock. We estimate the CO density, column density, and temperature using a RADEX model. The best-fit model with n(H2) = 1.7x10^{4} cm^{-3}, N(CO) = 5.6x10^{16} cm^{-2}, and T = 75 K can reproduce the observed millimeter CO brightnesses.Comment: 19 pages, 22 figure

Experimental investigation of the Landau-Pomeranchuk-Migdal effect in low-Z targets

In the CERN NA63 collaboration we have addressed the question of the potential inadequacy of the commonly used Migdal formulation of the Landau-Pomeranchuk-Migdal (LPM) effect by measuring the photon emission by 20 and 178 GeV electrons in the range 100 MeV - 4 GeV, in targets of LowDensityPolyEthylene (LDPE), C, Al, Ti, Fe, Cu, Mo and, as a reference target, Ta. For each target and energy, a comparison between simulated values based on the LPM suppression of incoherent bremsstrahlung is shown, taking multi-photon effects into account. For these targets and energies, we find that Migdal's theoretical formulation is adequate to a precision of better than about 5%, irrespective of the target substance.Comment: 8 pages, 13 figure