3,692 research outputs found

    A novel multigrid method for electronic structure calculations

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    A general real-space multigrid algorithm for the self-consistent solution of the Kohn-Sham equations appearing in the state-of-the-art electronic-structure calculations is described. The most important part of the method is the multigrid solver for the Schroedinger equation. Our choice is the Rayleigh quotient multigrid method (RQMG), which applies directly to the minimization of the Rayleigh quotient on the finest level. Very coarse correction grids can be used, because there is no need to be able to represent the states on the coarse levels. The RQMG method is generalized for the simultaneous solution of all the states of the system using a penalty functional to keep the states orthogonal. The performance of the scheme is demonstrated by applying it in a few molecular and solid-state systems described by non-local norm-conserving pseudopotentials.Comment: 9 pages, 3 figure

    The Physical Basis for Long-lived Electronic Coherence in Photosynthetic Light Harvesting Systems

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    The physical basis for observed long-lived electronic coherence in photosynthetic light-harvesting systems is identified using an analytically soluble model. Three physical features are found to be responsible for their long coherence lifetimes: i) the small energy gap between excitonic states, ii) the small ratio of the energy gap to the coupling between excitonic states, and iii) the fact that the molecular characteristics place the system in an effective low temperature regime, even at ambient conditions. Using this approach, we obtain decoherence times for a dimer model with FMO parameters of \approx 160 fs at 77 K and \approx 80 fs at 277 K. As such, significant oscillations are found to persist for 600 fs and 300 fs, respectively, in accord with the experiment and with previous computations. Similar good agreement is found for PC645 at room temperature, with oscillations persisting for 400 fs. The analytic expressions obtained provide direct insight into the parameter dependence of the decoherence time scales.Comment: 5 figures; J. Phys. Chem. Lett. (2011

    XMM-Newton investigations of the Lambda Orionis star-forming region (XILO). I. The young cluster Collinder 69

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    This is the first paper of a series devoted to the Lambda Orionis star-forming region, from the X-ray perspective, which will provide a comprehensive view of this complex region. In this paper we focus in uncovering the population of the central, young cluster Collinder 69 (C69), and in particular those diskless members not identified by previous near- and mid-infrared surveys, and to establish the X-ray luminosity function for the association. We have combined two exposures taken with the XMM-Newton satellite with an exhaustive data set of optical, near- and mid-infrared photometry to assess the membership of the X-ray sources based on color-color and color-magnitude diagrams, as well as other properties, such as effective temperatures, masses and bolometric luminosities. We detected a total of 164 X-ray sources, of which 66 are probable and possible cluster members. A total of 16 are newly identified probable members. The two XMM-Newton pointings east and west of the cluster center have allowed us to verify the heterogeneous spatial distribution of young stars, probably related to the large scale structure of the region. The disk fraction of the X-ray detected cluster sample is very low, close to 10%, in remarkable contrast to the low-mass stellar and substellar population (mostly undetected in X-rays) where the disk fraction reaches about 50%. The X-ray luminosity function of C69 provides support for an age of several Myr when compared with other well known young associations. With our improved cluster census we confirm previous reports on the untypically low disk fraction compared to other clusters of several Myr age. The different disk fractions of X-ray detected (essentially solar-like) and undetected (mostly low-mass stars and brown dwarfs) members can be understood as a consequence of a mass-dependence of the time-scale for disk evolution.Comment: 38 pages, 16 figure

    A collimated, ionized bipolar structure and a high density torus in the young planetary nebula IRAS 17347-3139

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    We present observations of continuum (lambda = 0.7, 1.3, 3.6 and 18 cm) and OH maser (lambda = 18 cm) emission toward the young planetary nebula IRAS 17347-3139, which is one of the three planetary nebulae that are known to harbor water maser emission. From the continuum observations we show that the ionized shell of IRAS 17347-3139 consists of two main structures: one extended (size ~1". 5) with bipolar morphology along PA=-30 degrees, elongated in the same direction as the lobes observed in the near-infrared images, and a central compact structure (size ~0". 25) elongated in the direction perpendicular to the bipolar axis, coinciding with the equatorial dark lane observed in the near-infrared images. Our image at 1.3 cm suggests the presence of dense walls in the ionized bipolar lobes. We estimate for the central compact structure a value of the electron density at least ~5 times higher than in the lobes. A high resolution image of this structure at 0.7 cm shows two peaks separated by about 0". 13 (corresponding to 100-780 AU, using a distance range of 0.8-6 kpc). This emission is interpreted as originating in an ionized equatorial torus-like structure, from whose edges the water maser emission might be arising. We have detected weak OH 1612 MHz maser emission at VLSR ~ -70 km/s associated with IRAS 17347-3139. We derive a 3 sigma upper limit of < 35% for the percentage of circularly polarized emission. Within our primary beam, we detected additional OH 1612 MHz maser emission in the LSR velocity ranges -5 to -24 and -90 to -123 km/s, associated with the sources 2MASS J17380406-3138387 and OH 356.65-0.15, respectively.Comment: 26 pages, 8 figures. Accepted for publication in Ap

    An AUC-based Permutation Variable Importance Measure for Random Forests

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    The random forest (RF) method is a commonly used tool for classification with high dimensional data as well as for ranking candidate predictors based on the so-called random forest variable importance measures (VIMs). However the classification performance of RF is known to be suboptimal in case of strongly unbalanced data, i.e. data where response class sizes differ considerably. Suggestions were made to obtain better classification performance based either on sampling procedures or on cost sensitivity analyses. However to our knowledge the performance of the VIMs has not yet been examined in the case of unbalanced response classes. In this paper we explore the performance of the permutation VIM for unbalanced data settings and introduce an alternative permutation VIM based on the area under the curve (AUC) that is expected to be more robust towards class imbalance. We investigated the performance of the standard permutation VIM and of our novel AUC-based permutation VIM for different class imbalance levels using simulated data and real data. The results suggest that the standard permutation VIM loses its ability to discriminate between associated predictors and predictors not associated with the response for increasing class imbalance. It is outperformed by our new AUC-based permutation VIM for unbalanced data settings, while the performance of both VIMs is very similar in the case of balanced classes. The new AUC-based VIM is implemented in the R package party for the unbiased RF variant based on conditional inference trees. The codes implementing our study are available from the companion website: http://www.ibe.med.uni-muenchen.de/organisation/mitarbeiter/070_drittmittel/janitza/index.html

    Invaded cluster algorithm for critical properties of periodic and aperiodic planar Ising models

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    We demonstrate that the invaded cluster algorithm, recently introduced by Machta et al, is a fast and reliable tool for determining the critical temperature and the magnetic critical exponent of periodic and aperiodic ferromagnetic Ising models in two dimensions. The algorithm is shown to reproduce the known values of the critical temperature on various periodic and quasiperiodic graphs with an accuracy of more than three significant digits. On two quasiperiodic graphs which were not investigated in this respect before, the twelvefold symmetric square-triangle tiling and the tenfold symmetric T\"ubingen triangle tiling, we determine the critical temperature. Furthermore, a generalization of the algorithm to non-identical coupling strengths is presented and applied to a class of Ising models on the Labyrinth tiling. For generic cases in which the heuristic Harris-Luck criterion predicts deviations from the Onsager universality class, we find a magnetic critical exponent different from the Onsager value. But also notable exceptions to the criterion are found which consist not only of the exactly solvable cases, in agreement with a recent exact result, but also of the self-dual ones and maybe more.Comment: 15 pages, 5 figures; v2: Fig. 5b replaced, minor change

    A Search for OH Megamasers at z > 0.1. III. The Complete Survey

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    We present the final results from the Arecibo Observatory OH megamaser survey. We discuss in detail the properties of the remaining 18 OH megamasers detected in the survey, including 3 redetections. We place upper limits on the OH emission from 85 nondetections and examine the properties of 25 ambiguous cases for which the presence or absence of OH emission could not be determined. The complete survey has discovered 50 new OH megamasers (OHMs) in (ultra)luminous infrared galaxies ([U]LIRGs) which doubles the sample of known OHMs and increases the sample at z>0.1 sevenfold. The Arecibo OH megamaser survey indicates that the OHM fraction in LIRGs is an increasing function of the far-IR luminosity (L_{FIR}) and far-IR color, reaching a fraction of roughly one third in the warmest ULIRGs. Significant relationships between OHMs and their hosts are few, primarily due to a mismatch in size scales of measured properties and an intrinsic scatter in OHM properties roughly equal to the span of the dataset. We investigate relationships between OHMs and their hosts with a variety of statistical tools including survival analysis, partial correlation coefficients, and a principal component analysis. There is no apparent OH megamaser ``fundamental plane.'' We compile data on all previously known OHMs and evaluate the possible mechanisms and relationships responsible for OHM production in merging systems. The OH-FIR relationship is reexamined using the doubled OHM sample and found to be significantly flatter than previously thought: L_{OH} ~ L_{FIR}^{1.2 +/- 0.1}. This near-linear dependence suggests a mixture of saturated and unsaturated masers, either within individual galaxies or across the sample.Comment: 28 pages, 14 figures, accepted by AJ. (AASTeX, includes emulateapj5 and onecolfloat5

    Real-space local polynomial basis for solid-state electronic-structure calculations: A finite-element approach

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    We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the method is completely general and its convergence can be controlled systematically. Because the basis functions are strictly local in real space, the method allows for variable resolution in real space; produces sparse, structured matrices, enabling the effective use of iterative solution methods; and is well suited to parallel implementation. The method thus combines the significant advantages of both real-space-grid and basis-oriented approaches and so promises to be particularly well suited for large, accurate ab initio calculations. We develop the theory of our approach in detail, discuss advantages and disadvantages, and report initial results, including the first fully three-dimensional electronic band structures calculated by the method.Comment: replacement: single spaced, included figures, added journal referenc

    Influence of parallel magnetic fields on a single-layer two-dimensional electron system with a hopping mechanism of conductivity

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    Large positive (P) magnetoresistance (MR) has been observed in parallel magnetic fields in a single 2D layer in a delta-doped GaAs/AlGaAs heterostructure with a variable-range-hopping (VRH) mechanism of conductivity. Effect of large PMR is accompanied in strong magnetic fields by a substantial change in the character of the temperature dependence of the conductivity. This implies that spins play an important role in 2D VRH conductivity because the processes of orbital origin are not relevant to the observed effect. A possible explanation involves hopping via double occupied states in the upper Hubbard band, where the intra-state correlation of spins is important.Comment: 10 pages, 4 jpeg figure

    Large-qq expansion of the specific heat for the two-dimensional qq-state Potts model

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    We have calculated the large-qq expansion for the specific heat at the phase transition point in the two-dimensional qq-state Potts model to the 23rd order in 1/q1/\sqrt{q} using the finite lattice method. The obtained series allows us to give highly convergent estimates of the specific heat for q>4q>4 on the first order transition point. The result confirm us the correctness of the conjecture by Bhattacharya et al. on the asymptotic behavior of the specific heat for q4+q \to 4_+.Comment: 7 pages, LaTeX, 2 postscript figure
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