Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria

We examine the real space structure and the electronic structure (particularly Ce4f electron localization) of oxygen vacancies in CeO2 (ceria) as a function of U in density functional theory studies with the rotationally invariant forms of the LDA+U and GGA+U functionals. The four nearest neighbor Ce ions always relax outwards, with those not carrying localized Ce4f charge moving furthest. Several quantification schemes show that the charge starts to become localized at U≈3eV and that the degree of localization reaches a maximum at ∼6eV for LDA+U or at ∼5.5eV for GGA+U. For higher U it decreases rapidly as charge is transferred onto second neighbor O ions and beyond. The localization is never into atomic corelike states; at maximum localization about 80–90% of the Ce4f charge is located on the two nearest neighboring Ce ions. However, if we look at the total atomic charge we find that the two ions only make a net gain of (0.2–0.4)e each, so localization is actually very incomplete, with localization of Ce4f electrons coming at the expense of moving other electrons off the Ce ions. We have also revisited some properties of defect-free ceria and find that with LDA+U the crystal structure is actually best described with U=3–4eV, while the experimental band structure is obtained with U=7–8eV. (For GGA+U the lattice parameters worsen for U>0eV, but the band structure is similar to LDA+U.) The best overall choice is U≈6eV with LDA+U and ≈5.5eV for GGA+U, since the localization is most important, but a consistent choice for both CeO2 and Ce2O3, with and without vacancies, is hard to find

Multiplicity fluctuations in relativistic nuclear collisions

Multiplicity distributions of hadrons produced in central nucleus-nucleus collisions are studied within the hadron-resonance gas model in the large volume limit. In the canonical ensemble conservation of three charges (baryon number, electric charge, and strangeness) is enforced. In addition, in the micro-canonical ensemble energy conservation is included. An analytical method is used to account for resonance decays. Multiplicity distributions and scaled variances for negatively charged hadrons are presented along the chemical freeze-out line of central Pb+Pb (Au+Au) collisions from SIS to LHC energies. Predictions obtained within different statistical ensembles are compared with preliminary NA49 experimental results on central Pb+Pb collisions in the SPS energy range. The measured fluctuations are significantly narrower than a Poisson reference distribution, and clearly favor expectations for the micro-canonical ensemble.Comment: 6 pages, 3 figure

Precise Measurement of Gravity Variations During a Total Solar Eclipse

The variations of gravity were measured with a high precision LaCoste-Romberg D gravimeter during a total solar eclipse to investigate the effect of solar eclipse on the gravitational field. The observed anomaly $(7.0 \pm 2.7) \times 10^{-8}$ m/s$^2$ during the eclipse implies that there may be a shielding property of gravitation

2-Methyl-1-phenyl­sulfonyl-1H-indole-3-carbaldehyde

In the title compound, C16H13NO3S, the sulfonyl-bound phenyl ring forms a dihedral angle of 84.17 (6)° with the indole ring system. An intra­molecular C—H⋯O hydrogen bond generates an S(6) ring motif. The crystal structure exhibits weak inter­molecular C—H⋯O hydrogen bonds and π–π inter­actions between the five- and six-membered rings of the indole group [centroid–centroid distance = 3.6871 (9) Å]

Rules for Computing Symmetry, Density and Stoichiometry in a Quasi-Unit-Cell Model of Quasicrystals

The quasi-unit cell picture describes the atomic structure of quasicrystals in terms of a single, repeating cluster which overlaps neighbors according to specific overlap rules. In this paper, we discuss the precise relationship between a general atomic decoration in the quasi-unit cell picture atomic decorations in the Penrose tiling and in related tiling pictures. Using these relations, we obtain a simple, practical method for determining the density, stoichiometry and symmetry of a quasicrystal based on the atomic decoration of the quasi-unit cell taking proper account of the sharing of atoms between clusters.Comment: 14 pages, 8 figure

Dynamic Structure Factor of Liquid and Amorphous Ge From Ab Initio Simulations

We calculate the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics. The electronic energy is computed using density-functional theory, primarily in the generalized gradient approximation, together with a plane wave representation of the wave functions and ultra-soft pseudopotentials. We use a 64-atom cell with periodic boundary conditions, and calculate averages over runs of up to 16 ps. The calculated liquid S(k,omega) agrees qualitatively with that obtained by Hosokawa et al, using inelastic X-ray scattering. In a-Ge, we find that the calculated S(k,omega) is in qualitative agreement with that obtained experimentally by Maley et al. Our results suggest that the ab initio approach is sufficient to allow approximate calculations of S(k,omega) in both liquid and amorphous materials.Comment: 31 pages and 8 figures. Accepted for Phys. Rev.

Nonclassical Fields and the Nonlinear Interferometer

We demonstrate several new results for the nonlinear interferometer, which emerge from a formalism which describes in an elegant way the output field of the nonlinear interferometer as two-mode entangled coherent states. We clarify the relationship between squeezing and entangled coherent states, since a weak nonlinear evolution produces a squeezed output, while a strong nonlinear evolution produces a two-mode, two-state entangled coherent state. In between these two extremes exist superpositions of two-mode coherent states manifesting varying degrees of entanglement for arbitrary values of the nonlinearity. The cardinality of the basis set of the entangled coherent states is finite when the ratio $\chi / \pi$ is rational, where $\chi$ is the nonlinear strength. We also show that entangled coherent states can be produced from product coherent states via a nonlinear medium without the need for the interferometric configuration. This provides an important experimental simplification in the process of creating entangled coherent states.Comment: 21 pages, 2 figure

Controllability and controller-observer design for a class of linear time-varying systems

“The final publication is available at Springer via http://dx.doi.org/10.1007/s10852-012-9212-6"In this paper a class of linear time-varying control systems is considered. The time variation consists of a scalar time-varying coefficient multiplying the state matrix of an otherwise time-invariant system. Under very weak assumptions of this coefficient, we show that the controllability can be assessed by an algebraic rank condition, Kalman canonical decomposition is possible, and we give a method for designing a linear state-feedback controller and Luenberger observer

A Hybrid Time-Scaling Transformation for Time-Delay Optimal Control Problems

In this paper, we consider a class of nonlinear time-delay optimal control problems with canonical equality and inequality constraints. We propose a new computational approach, which combines the control parameterization technique with a hybrid time-scaling strategy, for solving this class of optimal control problems. The proposed approach involves approximating the control variables by piecewise constant functions, whose heights and switching times are decision variables to be optimized. Then, the resulting problem with varying switching times is transformed, via a new hybrid time-scaling strategy, into an equivalent problem with fixed switching times, which is much preferred for numerical computation. Our new time-scaling strategy is hybrid in the sense that it is related to two coupled time-delay systems—one defined on the original time scale, in which the switching times are variable, the other defined on the new time scale, in which the switching times are fixed. This is different from the conventional time-scaling transformation widely used in the literature, which is not applicable to systems with time-delays. To demonstrate the effectiveness of the proposed approach, we solve four numerical examples. The results show that the costs obtained by our new approach are lower, when compared with those obtained by existing optimal control methods

Models for Enhanced Absorption in Inhomogeneous Superconductors

We discuss the low-frequency absorption arising from quenched inhomogeneity in the superfluid density rho_s of a model superconductor. Such inhomogeneities may arise in a high-T_c superconductor from a wide variety of sources, including quenched random disorder and static charge density waves such as stripes. Using standard classical methods for treating randomly inhomogeneous media, we show that both mechanisms produce additional absorption at finite frequencies. For a two-fluid model with weak mean-square fluctuations <(d rho_s)^2 > in rho_s and a frequency-independent quasiparticle conductivity, the extra absorption has oscillator strength proportional to the quantity <(d rho_s)^2>/rho_s, as observed in some experiments. Similar behavior is found in a two-fluid model with anticorrelated fluctuations in the superfluid and normal fluid densities. The extra absorption typically occurs as a Lorentzian centered at zero frequency. We present simple model calculations for this extra absorption under conditions of both weak and strong fluctuations. The relation between our results and other model calculations is briefly discussed