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Sample records for correlation function method

  1. The discrete correlation function - A new method for analyzing unevenly sampled variability data

    NASA Technical Reports Server (NTRS)

    Edelson, R. A.; Krolik, J. H.

    1988-01-01

    A method for measuring correlation functions without interpolating in the temporal domain is proposed which provides an assumption-free representation of the correlation measured in the data and allows meaningful error estimates. Physical interpretation of the cross-correlation function of two series believed to be related by a convolution is shown to require knowledge of the input function's fluctuation power spectrum. Application of the method to two systems reveals no correlation for the optical data of Akn 120, but a strong correlation for the UV data of NGC 4151, placing bounds of between 1.2 and 20 light days on the size of the line-emitting region.

  2. The discrete correlation function: A new method for analyzing unevenly sampled variability data. [IUE

    NASA Technical Reports Server (NTRS)

    Edelson, R. A.; Krolik, J. H.

    1988-01-01

    A method of measuring correlation functions without interpolating in the temporal domain, the discrete correlation function, is introduced. It provides an assumption-free representation of the correlation measured in the data, and allows meaningful error estimates. This method does not produce spurious correlations at zero lag due to correlated errors. It is shown that physical interpretation of active galactic nuclei cross-correlation functions requires knowledge of the input function's fluctuation power spectrum, involves model-dependence in the form of symmetry assumptions, and must take into account intrinsic scale bias. This technique was used to find a correlation in published IUE data for NGC 4151, which indicates that the broad C IV feature emanates from a shell 15 to 75 light-days in radius, assuming spherical symmetry.

  3. Quantifying the connectivity of a network: The network correlation function method

    NASA Astrophysics Data System (ADS)

    Barzel, Baruch; Biham, Ofer

    2009-10-01

    Networks are useful for describing systems of interacting objects, where the nodes represent the objects and the edges represent the interactions between them. The applications include chemical and metabolic systems, food webs as well as social networks. Lately, it was found that many of these networks display some common topological features, such as high clustering, small average path length (small-world networks), and a power-law degree distribution (scale-free networks). The topological features of a network are commonly related to the network’s functionality. However, the topology alone does not account for the nature of the interactions in the network and their strength. Here, we present a method for evaluating the correlations between pairs of nodes in the network. These correlations depend both on the topology and on the functionality of the network. A network with high connectivity displays strong correlations between its interacting nodes and thus features small-world functionality. We quantify the correlations between all pairs of nodes in the network, and express them as matrix elements in the correlation matrix. From this information, one can plot the correlation function for the network and to extract the correlation length. The connectivity of a network is then defined as the ratio between this correlation length and the average path length of the network. Using this method, we distinguish between a topological small world and a functional small world, where the latter is characterized by long-range correlations and high connectivity. Clearly, networks that share the same topology may have different connectivities, based on the nature and strength of their interactions. The method is demonstrated on metabolic networks, but can be readily generalized to other types of networks.

  4. A bridge-functional-based classical mapping method for predicting the correlation functions of uniform electron gases at finite temperature

    SciTech Connect

    Liu, Yu; Wu, Jianzhong

    2014-02-28

    Efficient and accurate prediction of the correlation functions of uniform electron gases is of great importance for both practical and theoretical applications. This paper presents a bridge-functional-based classical mapping method for calculating the correlation functions of uniform spin-unpolarized electron gases at finite temperature. The bridge functional is formulated by following Rosenfeld's universality ansatz in combination with the modified fundamental measure theory. The theoretical predictions are in good agreement with recent quantum Monte Carlo results but with negligible computational cost, and the accuracy is better than a previous attempt based on the hypernetted-chain approximation. We find that the classical mapping method is most accurate if the effective mass of electrons increases as the density falls.

  5. A novel joint sparse partial correlation method for estimating group functional networks.

    PubMed

    Liang, Xiaoyun; Connelly, Alan; Calamante, Fernando

    2016-03-01

    Advances in graph theory have provided a powerful tool to characterize brain networks. In particular, functional networks at group-level have great appeal to gain further insight into complex brain function, and to assess changes across disease conditions. These group networks, however, often have two main limitations. First, they are popularly estimated by directly averaging individual networks that are compromised by confounding variations. Secondly, functional networks have been estimated mainly through Pearson cross-correlation, without taking into account the influence of other regions. In this study, we propose a sparse group partial correlation method for robust estimation of functional networks based on a joint graphical models approach. To circumvent the issue of choosing the optimal regularization parameters, a stability selection method is employed to extract networks. The proposed method is, therefore, denoted as JGMSS. By applying JGMSS across simulated datasets, the resulting networks show consistently higher accuracy and sensitivity than those estimated using an alternative approach (the elastic-net regularization with stability selection, ENSS). The robustness of the JGMSS is evidenced by the independence of the estimated networks to choices of the initial set of regularization parameters. The performance of JGMSS in estimating group networks is further demonstrated with in vivo fMRI data (ASL and BOLD), which show that JGMSS can more robustly estimate brain hub regions at group-level and can better control intersubject variability than it is achieved using ENSS. PMID:26859311

  6. Using modulation transfer function for estimate measurement errors of the digital image correlation method

    NASA Astrophysics Data System (ADS)

    Wang, Wei-Chung; Hwang, Chi Hung; Chen, Yung-Hsiang; Chuang, Tzu-Hung

    2013-06-01

    The digital image correlation (DIC) method has been well recognized as a simple, accurate and efficient method for mechanical behavior evaluation. However, very few researches have concentrated on the relationship between the characteristics of the camera lens and the measurement error of the DIC method. The modulation transfer function (MTF) has commonly used for evaluation of the resolution capability of camera lens. In practice, when the DIC method is used, it is possible that the captured images become too blur to analyze when the object is out of the focus of the camera lens or the object deviates from the line-of-view of the camera. In this paper, the traditional MTF calibration specimen was replaced by a pre-arranged speckle pattern on the specimen. For DIC images grabbed from several selected locations both approaching and departing from the focus of the camera lens, corresponding MTF curves were obtained from the pre-arranged speckle pattern. The displacement measurement errors of the DIC method were then estimated by those obtained MTF curves.

  7. Finite-element-method expectation values for correlated two-electron wave functions

    SciTech Connect

    Ackermann, J.

    1995-09-01

    The Schroedinger equation for the ground state of correlated two-electron atoms is treated by an accurate finite-element method (FEM) yielding energy eigenvalues of {minus}2.903 724 377 021 a.u. for the helium atom and {minus}0.527 751 016 532 a.u. for the hydrogen ion H{sup {minus}}. By means of an adaptive multilevel grid refinement the FEM energy eigenvalue is improved to a precision of 1{times}10{sup {minus}11} a.u., which is comparable to results obtained with sophisticated global basis sets. The local and overall precision of the FEM wave function approximation is studied and discussed. Benchmark values for the expectation values {l_angle}{ital r}{sup 2}{r_angle}, {l_angle}{ital r}{r_angle}, {l_angle}1/{ital r}{r_angle}, and {l_angle}1/{ital r}{sub 12}{r_angle} are presented.

  8. Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods.

    PubMed

    Kesharwani, Manoj K; Karton, Amir; Martin, Jan M L

    2016-01-12

    The relative energies of the YMPJ conformer database of the 20 proteinogenic amino acids, with N- and C-termination, have been re-evaluated using explicitly correlated coupled cluster methods. Lower-cost ab initio methods such as MP2-F12 and CCSD-F12b actually are outperformed by double-hybrid DFT functionals; in particular, the DSD-PBEP86-NL double hybrid performs well enough to serve as a secondary standard. Among range-separated hybrids, ωB97X-V performs well, while B3LYP-D3BJ does surprisingly well among traditional DFT functionals. Treatment of dispersion is important for the DFT functionals; for the YMPJ set, D3BJ generally works as well as the NL nonlocal dispersion functional. Basis set sensitivity for DFT calculations on these conformers is weak enough that def2-TZVP is generally adequate. For conformer corrections to heats of formation, B3LYP-D3BJ and especially DSD-PBEP86-D3BJ or DSD-PBEP86-NL are adequate for all but the most exacting applications. The revised geometries and energetics for the YMPJ database have been made available as Supporting Information and should be useful in the parametrization and validation of molecular mechanics force fields and other low-cost methods. The very recent dRPA75 method yields good performance, without resorting to an empirical dispersion correction, but is still outperformed by DSD-PBEP86-D3BJ and particularly DSD-PBEP86-NL. Core-valence corrections are comparable in importance to improvements beyond CCSD(T*)/cc-pVDZ-F12 in the valence treatment. PMID:26653705

  9. Multireference electron correlation methods with density matrix renormalisation group reference functions

    NASA Astrophysics Data System (ADS)

    Kurashige, Yuki

    2014-06-01

    Recent advances in quantum chemical density matrix renormalisation group (DMRG) theory are presented. The DMRG, originally devised as an alternative to the exact diagonalisation in condensed matter physics, has become a powerful quantum chemical method for molecular systems that exhibit a multireference character, e.g., excited states, π-conjugated systems, transition metal complexes, and in particular for large systems by combining it with conventional multireference electron correlation methods. The capability of the current quantum chemical DMRG is demonstrated for an application involving the potential energy curve of the chromium dimer, which is one of the most demanding multireference systems and thus requires the best electronic structure treatment for non-dynamical and dynamical correlation as well as large basis sets.

  10. Temperature Dependence of Radiative and Nonradiative Rates from Time-Dependent Correlation Function Methods.

    PubMed

    Banerjee, Shiladitya; Baiardi, Alberto; Bloino, Julien; Barone, Vincenzo

    2016-02-01

    The temperature dependence of the rate constants in radiative and nonradiative decays from excited electronic states has been studied using a time-dependent correlation function approach in the framework of the adiabatic representation and the harmonic oscillator approximation. The present work analyzes the vibrational aspect of the processes, which gives rise to the temperature dependence, with the inclusion of mode-mixing, as well as of frequency change effects. The temperature dependence of the rate constants shows a contrasting nature, depending on whether the process has been addressed within the Franck-Condon approximation or beyond it. The calculation of the Duschinsky matrix and the shift vector between the normal modes of the two states can be done in Cartesian and/or internal coordinates, depending on the flexibility of the investigated molecule. A new computational code has been developed to calculate the rates of intersystem crossing, internal conversion, and fluorescence for selected molecules as functions of temperature. PMID:26683207

  11. An Efficient and Reliable Statistical Method for Estimating Functional Connectivity in Large Scale Brain Networks Using Partial Correlation

    PubMed Central

    Wang, Yikai; Kang, Jian; Kemmer, Phebe B.; Guo, Ying

    2016-01-01

    Currently, network-oriented analysis of fMRI data has become an important tool for understanding brain organization and brain networks. Among the range of network modeling methods, partial correlation has shown great promises in accurately detecting true brain network connections. However, the application of partial correlation in investigating brain connectivity, especially in large-scale brain networks, has been limited so far due to the technical challenges in its estimation. In this paper, we propose an efficient and reliable statistical method for estimating partial correlation in large-scale brain network modeling. Our method derives partial correlation based on the precision matrix estimated via Constrained L1-minimization Approach (CLIME), which is a recently developed statistical method that is more efficient and demonstrates better performance than the existing methods. To help select an appropriate tuning parameter for sparsity control in the network estimation, we propose a new Dens-based selection method that provides a more informative and flexible tool to allow the users to select the tuning parameter based on the desired sparsity level. Another appealing feature of the Dens-based method is that it is much faster than the existing methods, which provides an important advantage in neuroimaging applications. Simulation studies show that the Dens-based method demonstrates comparable or better performance with respect to the existing methods in network estimation. We applied the proposed partial correlation method to investigate resting state functional connectivity using rs-fMRI data from the Philadelphia Neurodevelopmental Cohort (PNC) study. Our results show that partial correlation analysis removed considerable between-module marginal connections identified by full correlation analysis, suggesting these connections were likely caused by global effects or common connection to other nodes. Based on partial correlation, we find that the most significant

  12. Multiscale roughness analysis of engineering surfaces: A comparison of methods for the investigation of functional correlations

    NASA Astrophysics Data System (ADS)

    Goïc, Gaëtan Le; Bigerelle, Maxence; Samper, Serge; Favrelière, Hugues; Pillet, Maurice

    2016-01-01

    This study investigates the correlations between the topography of different damaged rough surfaces and process conditions. Several surfaces are measured and compared to determine if they can be discriminated. The analysis is performed by using Gaussian Filtering, Wavelet Transform and a more recent approach named Discrete Modal Decomposition. Standardized 3D roughness parameters are computed for each multiscale method, filter (e.g., high-pass, low-pass and band-pass) and available scale. The relevance (i.e., the ability to discriminate surface topographies corresponding to different process conditions) is then investigated using a statistical analysis based on the MesRugTM expert system. The results indicate clear differences between the multiscale methods and show that the Wavelet approach is useful when characterizing localized surface defects while Gaussian Filtering is more appropriate for highly periodic morphological structures. For more complex topographies, this study also clearly shows that the Discrete Modal Decomposition exhibits compelling abilities that fall between those of the Gaussian and Wavelet approaches; this method is clearly more relevant than the Gaussian method in the case of localized defects and less relevant in the case of highly periodical structures and fractal surfaces (1 /fα spectrum). This can be explained by the modulated frequency/amplitude descriptors generated via the modal basis.

  13. Applications of methods beyond density functional theory to the study of correlated electron systems

    NASA Astrophysics Data System (ADS)

    Sims, Hunter Robert

    The difficulty in accurately treating systems in which electron-electron interactions are the dominant physics has plagued condensed matter physics for decades. Currently, there exist many different computational techniques designed to improve upon density functional theory to varying degrees of accuracy. To date, no unified, parameter-free method exists that is guaranteed to yield the correct answer for all materials. Consequently, proper treatment of such systems often requires a combination of several methods, allowing one to check them against one another when their regions of validity overlap and to expand one's reach when a single method cannot reliably describe all of the physics at work. In this dissertation, I present discussion and, when appropriate, brief derivations of several of the most prominent electronic structure methods currently in use---from the local density approximation through LDA+DMFT. I then present several investigations into the electronic and magnetic structure of materials of potential interest for information technology that also illustrate the current state of affairs in computational condensed matter physics. I explore the intersite exchange interactions in CrO2 within density functional theory (with and without Hubbard "+U" corrections) and evaluate these results through analytic and numerical means. I study the dependence of the mysterious magnetization of Fe16N2 on crystal and electronic structure and employ a wide range of techniques in an attempt to bring greater rigor and deeper understanding to the widely-varying reports on this material. In conjunction with others' careful experimental analysis, I provide a picture of the band structure of the magnetic insulator NiFe2O4 that reveals a novel hierarchy in its band gaps and suggests applications in spintronics and possibly other areas. Finally, I employ dynamical mean-field theory to study the behavior of impurity states in elemental semiconductors, using H impurities in Ge as

  14. Classical density functional theory and the phase-field crystal method using a rational function to describe the two-body direct correlation function.

    PubMed

    Pisutha-Arnond, N; Chan, V W L; Iyer, M; Gavini, V; Thornton, K

    2013-01-01

    We introduce a new approach to represent a two-body direct correlation function (DCF) in order to alleviate the computational demand of classical density functional theory (CDFT) and enhance the predictive capability of the phase-field crystal (PFC) method. The approach utilizes a rational function fit (RFF) to approximate the two-body DCF in Fourier space. We use the RFF to show that short-wavelength contributions of the two-body DCF play an important role in determining the thermodynamic properties of materials. We further show that using the RFF to empirically parametrize the two-body DCF allows us to obtain the thermodynamic properties of solids and liquids that agree with the results of CDFT simulations with the full two-body DCF without incurring significant computational costs. In addition, the RFF can also be used to improve the representation of the two-body DCF in the PFC method. Last, the RFF allows for a real-space reformulation of the CDFT and PFC method, which enables descriptions of nonperiodic systems and the use of nonuniform and adaptive grids. PMID:23410466

  15. Functional Multiple-Set Canonical Correlation Analysis

    ERIC Educational Resources Information Center

    Hwang, Heungsun; Jung, Kwanghee; Takane, Yoshio; Woodward, Todd S.

    2012-01-01

    We propose functional multiple-set canonical correlation analysis for exploring associations among multiple sets of functions. The proposed method includes functional canonical correlation analysis as a special case when only two sets of functions are considered. As in classical multiple-set canonical correlation analysis, computationally, the…

  16. Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes

    NASA Astrophysics Data System (ADS)

    Goodpaster, Jason D.; Barnes, Taylor A.; Manby, Frederick R.; Miller, Thomas F.

    2012-12-01

    Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the accuracy and stability of WFT-in-DFT embedding calculations. In particular, we develop spin-dependent embedding potentials in both restricted and unrestricted orbital formulations to enable WFT-in-DFT embedding for open-shell systems, and develop an orbital-occupation-freezing technique to improve the convergence of optimized effective potential calculations that arise in the evaluation of the embedding potential. The new techniques are demonstrated in applications to the van-der-Waals-bound ethylene-propylene dimer and to the hexa-aquairon(II) transition-metal cation. Calculation of the dissociation curve for the ethylene-propylene dimer reveals that WFT-in-DFT embedding reproduces full CCSD(T) energies to within 0.1 kcal/mol at all distances, eliminating errors in the dispersion interactions due to conventional exchange-correlation (XC) functionals while simultaneously avoiding errors due to subsystem partitioning across covalent bonds. Application of WFT-in-DFT embedding to the calculation of the low-spin/high-spin splitting energy in the hexaaquairon(II) cation reveals that the majority of the dependence on the DFT XC functional can be eliminated by treating only the single transition-metal atom at the WFT level; furthermore, these calculations demonstrate the substantial effects of open-shell contributions to the embedding potential, and they suggest that restricted open-shell WFT-in-DFT embedding provides better accuracy than unrestricted open-shell WFT-in-DFT embedding due to the removal of spin contamination.

  17. Iterative method for generating correlated binary sequences

    NASA Astrophysics Data System (ADS)

    Usatenko, O. V.; Melnik, S. S.; Apostolov, S. S.; Makarov, N. M.; Krokhin, A. A.

    2014-11-01

    We propose an efficient iterative method for generating random correlated binary sequences with a prescribed correlation function. The method is based on consecutive linear modulations of an initially uncorrelated sequence into a correlated one. Each step of modulation increases the correlations until the desired level has been reached. The robustness and efficiency of the proposed algorithm are tested by generating sequences with inverse power-law correlations. The substantial increase in the strength of correlation in the iterative method with respect to single-step filtering generation is shown for all studied correlation functions. Our results can be used for design of disordered superlattices, waveguides, and surfaces with selective transport properties.

  18. The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory.

    PubMed

    Brauer, Brina; Kesharwani, Manoj K; Kozuch, Sebastian; Martin, Jan M L

    2016-08-01

    The S66x8 dataset for noncovalent interactions of biochemical relevance has been re-examined by means of MP2-F12 and CCSD(F12*)(T) methods. We deem our revised benchmark data to be reliable to about 0.05 kcal mol(-1) RMS. Most levels of DFT perform quite poorly in the absence of dispersion corrections: somewhat surprisingly, that is even the case for the double hybrids and for dRPA75. Analysis of optimized D3BJ parameters reveals that the main benefit of dRPA75 and DSD double hybrids alike is the treatment of midrange dispersion. dRPA75-D3BJ is the best performer overall at RMSD = 0.10 kcal mol(-1). The nonlocal VV10 dispersion functional is especially beneficial for the double hybrids, particularly in DSD-PBEP86-NL (RMSD = 0.12 kcal mol(-1)). Other recommended dispersion-corrected functionals with favorable price/performance ratios are ωB97X-V, and, surprisingly, B3LYP-D3BJ and BLYP-D3BJ (RMSDs of 0.23, 0.20 and 0.23 kcal mol(-1), respectively). Without dispersion correction (but parametrized for midrange interactions) M06-2X has the lead (RMSD = 0.45 kcal mol(-1)). A collection of three energy-based diagnostics yields similar information to an SAPT analysis about the nature of the noncovalent interaction. Two of those are the percentages of Hartree-Fock and of post-MP2 correlation effects in the interaction energy; the third, CSPI = [IE - IE]/[IE + IE] or its derived quantity DEBC = CSPI/(1 + CSPI(2))(1/2), describes the character of the MP2 correlation contribution, ranging from 0 (purely dispersion) to 1 (purely other effects). In addition, we propose an improved, parameter-free scaling for the (T) contribution based on the Ecorr[CCSD-F12b]/Ecorr[CCSD] and Ecorr[CCSD(F12*)]/Ecorr[CCSD] ratios. For Hartree-Fock and conventional DFT calculations, full counterpoise generally yields the fastest basis set convergence, while for double hybrids, half-counterpoise yields faster convergence, as previously established for correlated ab initio methods. PMID:26950084

  19. Development and Application of Explicitly Correlated Wave Function Based Methods for the Investigation of Optical Properties of Semiconductor Nanomaterials

    NASA Astrophysics Data System (ADS)

    Elward, Jennifer Mary

    Semiconductor nanoparticles, or quantum dots (QDs), are well known to have very unique optical and electronic properties. These properties can be controlled and tailored as a function of several influential factors, including but not limited to the particle size and shape, effect of composition and heterojunction as well as the effect of ligand on the particle surface. This customizable nature leads to extensive experimental and theoretical research on the capabilities of these quantum dots for many application purposes. However, in order to be able to understand and thus further the development of these materials, one must first understand the fundamental interaction within these nanoparticles. In this thesis, I have developed a theoretical method which is called electron-hole explicitly correlated Hartee-Fock (eh-XCHF). It is a variational method for solving the electron-hole Schrodinger equation and has been used in this work to study electron-hole interaction in semiconductor quantum dots. The method was benchmarked with respect to a parabolic quantum dot system, and ground state energy and electron-hole recombination probability were computed. Both of these properties were found to be in good agreement with expected results. Upon successful benchmarking, I have applied the eh-XCHF method to study optical properties of several quantum dot systems including the effect of dot size on exciton binding energy and recombination probability in a CdSe quantum dot, the effect of shape on a CdSe quantum dot, the effect of heterojunction on a CdSe/ZnS quantum dot and the effect of quantum dot-biomolecule interaction within a CdSe-firefly Luciferase protein conjugate system. As metrics for assessing the effect of these influencers on the electron-hole interaction, the exciton binding energy, electron-hole recombination probability and the average electron-hole separation distance have been computed. These excitonic properties have been found to be strongly infuenced by the

  20. Homogeneous Ni catalysts for H2 Oxidation and Production: An Assessment of Theoretical Methods, from Density Functional Theory to Post Hartree-Fock Correlated Wave-Function Theory

    SciTech Connect

    Chen, Shentan; Raugei, Simone; Rousseau, Roger J.; Dupuis, Michel; Bullock, R. Morris

    2010-12-09

    A systematic assessment of theoretical methods applicable to the accurate characterization of catalytic cycles of homogeneous catalysts for H2 oxidation and evolution is reported. For these catalysts, H2 bond breaking or formation involve di-hydrogen, di-hydride, hydride-proton, and di-proton complexes. The key elementary steps have heterolytic character. In the context of Density Functional Theory (DFT) we investigated the use of functionals in the generalized gradient approximation (GGA) as well as hybrid functionals. We compared the results with wavefunction theories based on perturbation theory (MP2 and MP4) and on coupled-cluster expansions (CCSD and CCSD(T)). Our findings suggest that DFT results based on Perdew functionals are in semi-quantitative agreement with the CCSD(T) results, with deviations of a few kcal/mol only. On the other hand, the B3LYP functional is not even in qualitative agreement with CCSD[T]. Surprisingly the MP2 results are found to be extremely poor, a finding that we attribute to the limited treatment in MP2 theory of dynamic electron correlation effects in Ni(0) oxidation state. This material is based upon work supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences.

  1. Homogeneous Ni catalysts for H2 oxidation and production: an assessment of theoretical methods, from density functional theory to post Hartree-Fock correlated wave-function theory.

    PubMed

    Chen, Shentan; Raugei, Simone; Rousseau, Roger; Dupuis, Michel; Bullock, R Morris

    2010-12-01

    A systematic assessment of theoretical methods applicable to the accurate characterization of catalytic cycles of homogeneous catalysts for H(2) oxidation and evolution is reported. The key elementary steps involve heterolytic cleavage of the H-H bond and formation/cleavage of Ni-H and N-H bonds. In the context of density functional theory (DFT), we investigated the use of functionals in the generalized gradient approximation (GGA) as well as hybrid functionals. We compared the results with wave-function theories based on perturbation theory (MP2 and MP4) and on coupled-cluster expansions [CCD, CCSD, and CCSD(T)]. Our findings indicate that DFT results based on Perdew correlation functionals are in semiquantitative agreement with the CCSD(T) results, with deviations of only a few kilocalories/mole. On the other hand, the B3LYP functional is not even in qualitative agreement with CCSD(T). Surprisingly, the MP2 results are found to be extremely poor, in particular for the diproton Ni(0) and dihydride Ni(IV) species on the reaction potential energy surface. The Hartree-Fock reference wave function in MP2 theory gives a poor reference state description for these states that are electron rich on Ni, giving rise to erroneous MP2 energies. We present a detailed potential-energy diagram for the oxidation of H(2) by these catalysts after accounting for the effects of solvation, as modeled by a polarizable continuum, and of free energy estimated at the harmonic level of theory. PMID:21070021

  2. Ways to improve your correlation functions

    NASA Technical Reports Server (NTRS)

    Hamilton, A. J. S.

    1993-01-01

    This paper describes a number of ways to improve on the standard method for measuring the two-point correlation function of large scale structure in the Universe. Issues addressed are: (1) the problem of the mean density, and how to solve it; (2) how to estimate the uncertainty in a measured correlation function; (3) minimum variance pair weighting; (4) unbiased estimation of the selection function when magnitudes are discrete; and (5) analytic computation of angular integrals in background pair counts.

  3. Correlation method of electrocardiogram analysis

    NASA Astrophysics Data System (ADS)

    Strinadko, Marina M.; Timochko, Katerina B.

    2002-02-01

    The electrocardiograph method is the informational source for functional heart state characteristics. The electrocardiogram parameters are the integrated map of many component characteristics of the heart system and depend on disturbance requirements of each device. In the research work the attempt of making the skeleton diagram of perturbation of the heart system is made by the characteristic description of its basic components and connections between them through transition functions, which are written down by the differential equations of the first and second order with the purpose to build-up and analyze electrocardiogram. Noting the vector character of perturbation and the various position of heart in each organism, we offer own coordinate system connected with heart. The comparative analysis of electrocardiogram was conducted with the usage of correlation method.

  4. Electron correlation and dimerization in trans-polyacetylene: Many-body perturbation theory versus density-functional methods

    NASA Astrophysics Data System (ADS)

    Suhai, Sándor

    1995-06-01

    Structural and energetic aspects of the Peierls-type lattice dimerization were investigated in infinite, one-dimensional, periodic trans-polyacetylene (t-PA) using many-body perturbation theory (MBPT) and density-functional theory (DFT). Cohesive properties and dimerization parameters were obtained first for the classical Coulomb potential in the Hartree approximation and then by gradually turning on exchange and correlation potentials. Besides the nonlocal Hartree-Fock exchange, several other exchange functionals were used incorporating gradient corrections as well. For MBPT, electron correlation was included up to the fourth order of the Mo/ller-Plesset scheme and the behavior of lattice sums for different PT terms was analyzed in detail. The electrostatic part of the infinite lattice sums was computed by the multipole expansion technique. In solving the polymer Kohn-Sham equations, the performance of several different correlation potentials was studied again including different gradient corrections. Atomic basis sets of systematically increasing size, in the range of double-zeta to triple-zeta (TZ) up to TZ (3df,3p2d), were used in all calculations to construct the symmetry-adapted (Bloch-type) polymer wave functions, to fully optimize the structures, and to extrapolate different physical quantities to the limit of a hypothetical infinite basis set. Comparison of the different DFT results with MBPT and with experiments demonstrated the importance of gradient terms both for exchange and correlation. On the other hand, the best DFT functional, using a medium-size atomic basis set, excellently reproduced the cohesive and dimerization energies obtained for infinite t-PA at the MP4/TZ(3d2f,3p2d) level and provided dimerization parameters close to experiment. The experimentally observed lattice spacing of 2.46+/-0.01 Å will be correctly predicted both at the MBPT and DFT levels with 2.48 and 2.44 Å, respectively.

  5. Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method

    SciTech Connect

    Grabowski, Ireneusz Śmiga, Szymon; Buksztel, Adam; Fabiano, Eduardo; Teale, Andrew M.; Sala, Fabio Della

    2014-07-14

    The performance of correlated optimized effective potential (OEP) functionals based on the spin-resolved second-order correlation energy is analysed. The relative importance of singly- and doubly- excited contributions as well as the effect of scaling the same- and opposite- spin components is investigated in detail comparing OEP results with Kohn–Sham (KS) quantities determined via an inversion procedure using accurate ab initio electronic densities. Special attention is dedicated in particular to the recently proposed scaled-opposite–spin OEP functional [I. Grabowski, E. Fabiano, and F. Della Sala, Phys. Rev. B 87, 075103 (2013)] which is the most advantageous from a computational point of view. We find that for high accuracy, a careful, system dependent, selection of the scaling coefficient is required. We analyse several size-extensive approaches for this selection. Finally, we find that a composite approach, named OEP2-SOSh, based on a post-SCF rescaling of the correlation energy can yield high accuracy for many properties, being comparable with the most accurate OEP procedures previously reported in the literature but at substantially reduced computational effort.

  6. Pair correlation function integrals: Computation and use

    NASA Astrophysics Data System (ADS)

    Wedberg, Rasmus; O'Connell, John P.; Peters, Günther H.; Abildskov, Jens

    2011-08-01

    We describe a method for extending radial distribution functions obtained from molecular simulations of pure and mixed molecular fluids to arbitrary distances. The method allows total correlation function integrals to be reliably calculated from simulations of relatively small systems. The long-distance behavior of radial distribution functions is determined by requiring that the corresponding direct correlation functions follow certain approximations at long distances. We have briefly described the method and tested its performance in previous communications [R. Wedberg, J. P. O'Connell, G. H. Peters, and J. Abildskov, Mol. Simul. 36, 1243 (2010);, 10.1080/08927020903536366 Fluid Phase Equilib. 302, 32 (2011)], 10.1016/j.fluid.2010.10.004, but describe here its theoretical basis more thoroughly and derive long-distance approximations for the direct correlation functions. We describe the numerical implementation of the method in detail, and report numerical tests complementing previous results. Pure molecular fluids are here studied in the isothermal-isobaric ensemble with isothermal compressibilities evaluated from the total correlation function integrals and compared with values derived from volume fluctuations. For systems where the radial distribution function has structure beyond the sampling limit imposed by the system size, the integration is more reliable, and usually more accurate, than simple integral truncation.

  7. Multitime correlation functions in nonclassical stochastic processes

    NASA Astrophysics Data System (ADS)

    Krumm, F.; Sperling, J.; Vogel, W.

    2016-06-01

    A general method is introduced for verifying multitime quantum correlations through the characteristic function of the time-dependent P functional that generalizes the Glauber-Sudarshan P function. Quantum correlation criteria are derived which identify quantum effects for an arbitrary number of points in time. The Magnus expansion is used to visualize the impact of the required time ordering, which becomes crucial in situations when the interaction problem is explicitly time dependent. We show that the latter affects the multi-time-characteristic function and, therefore, the temporal evolution of the nonclassicality. As an example, we apply our technique to an optical parametric process with a frequency mismatch. The resulting two-time-characteristic function yields full insight into the two-time quantum correlation properties of such a system.

  8. Correlation, functional analysis and optical pattern recognition

    SciTech Connect

    Dickey, F.M.; Lee, M.L.; Stalker, K.T.

    1994-03-01

    Correlation integrals have played a central role in optical pattern recognition. The success of correlation, however, has been limited. What is needed is a mathematical operation more complex than correlation. Suitably complex operations are the functionals defined on the Hilbert space of Lebesgue square integrable functions. Correlation is a linear functional of a parameter. In this paper, we develop a representation of functionals in terms of inner products or equivalently correlation functions. We also discuss the role of functionals in neutral networks. Having established a broad relation of correlation to pattern recognition, we discuss the computation of correlation functions using acousto-optics.

  9. Boundary anomalies and correlation functions

    NASA Astrophysics Data System (ADS)

    Huang, Kuo-Wei

    2016-08-01

    It was shown recently that boundary terms of conformal anomalies recover the universal contribution to the entanglement entropy and also play an important role in the boundary monotonicity theorem of odd-dimensional quantum field theories. Motivated by these results, we investigate relationships between boundary anomalies and the stress tensor correlation functions in conformal field theories. In particular, we focus on how the conformal Ward identity and the renormalization group equation are modified by boundary central charges. Renormalized stress tensors induced by boundary Weyl invariants are also discussed, with examples in spherical and cylindrical geometries.

  10. Ab initio-driven nuclear energy density functional method. A proposal for safe/correlated/improvable parametrizations of the off-diagonal EDF kernels

    NASA Astrophysics Data System (ADS)

    Duguet, T.; Bender, M.; Ebran, J.-P.; Lesinski, T.; Somà, V.

    2015-12-01

    This programmatic paper lays down the possibility to reconcile the necessity to resum many-body correlations into the energy kernel with the fact that safe multi-reference energy density functional (EDF) calculations cannot be achieved whenever the Pauli principle is not enforced, as is for example the case when many-body correlations are parametrized under the form of empirical density dependencies. Our proposal is to exploit a newly developed ab initio many-body formalism to guide the construction of safe, explicitly correlated and systematically improvable parametrizations of the off-diagonal energy and norm kernels that lie at the heart of the nuclear EDF method. The many-body formalism of interest relies on the concepts of symmetry breaking and restoration that have made the fortune of the nuclear EDF method and is, as such, amenable to this guidance. After elaborating on our proposal, we briefly outline the project we plan to execute in the years to come.

  11. Correlation functions in stochastic inflation

    NASA Astrophysics Data System (ADS)

    Vennin, Vincent; Starobinsky, Alexei A.

    2015-09-01

    Combining the stochastic and formalisms, we derive non-perturbative analytical expressions for all correlation functions of scalar perturbations in single-field, slow-roll inflation. The standard, classical formulas are recovered as saddle-point limits of the full results. This yields a classicality criterion that shows that stochastic effects are small only if the potential is sub-Planckian and not too flat. The saddle-point approximation also provides an expansion scheme for calculating stochastic corrections to observable quantities perturbatively in this regime. In the opposite regime, we show that a strong suppression in the power spectrum is generically obtained, and we comment on the physical implications of this effect.

  12. Speeding up local correlation methods

    NASA Astrophysics Data System (ADS)

    Kats, Daniel

    2014-12-01

    We present two techniques that can substantially speed up the local correlation methods. The first one allows one to avoid the expensive transformation of the electron-repulsion integrals from atomic orbitals to virtual space. The second one introduces an algorithm for the residual equations in the local perturbative treatment that, in contrast to the standard scheme, does not require holding the amplitudes or residuals in memory. It is shown that even an interpreter-based implementation of the proposed algorithm in the context of local MP2 method is faster and requires less memory than the highly optimized variants of conventional algorithms.

  13. Speeding up local correlation methods

    SciTech Connect

    Kats, Daniel

    2014-12-28

    We present two techniques that can substantially speed up the local correlation methods. The first one allows one to avoid the expensive transformation of the electron-repulsion integrals from atomic orbitals to virtual space. The second one introduces an algorithm for the residual equations in the local perturbative treatment that, in contrast to the standard scheme, does not require holding the amplitudes or residuals in memory. It is shown that even an interpreter-based implementation of the proposed algorithm in the context of local MP2 method is faster and requires less memory than the highly optimized variants of conventional algorithms.

  14. Density gradient expansion of correlation functions

    NASA Astrophysics Data System (ADS)

    van Leeuwen, Robert

    2013-04-01

    We present a general scheme based on nonlinear response theory to calculate the expansion of correlation functions such as the pair-correlation function or the exchange-correlation hole of an inhomogeneous many-particle system in terms of density derivatives of arbitrary order. We further derive a consistency condition that is necessary for the existence of the gradient expansion. This condition is used to carry out an infinite summation of terms involving response functions up to infinite order from which it follows that the coefficient functions of the gradient expansion can be expressed in terms of the local density profile rather than the background density around which the expansion is carried out. We apply the method to the calculation of the gradient expansion of the one-particle density matrix to second order in the density gradients and recover in an alternative manner the result of Gross and Dreizler [Gross and Dreizler, Z. Phys. AZPAADB0340-219310.1007/BF01413038 302, 103 (1981)], which was derived using the Kirzhnits method. The nonlinear response method is more general and avoids the turning point problem of the Kirzhnits expansion. We further give a description of the exchange hole in momentum space and confirm the wave vector analysis of Langreth and Perdew [Langreth and Perdew, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.21.5469 21, 5469 (1980)] for this case. This is used to derive that the second-order gradient expansion of the system averaged exchange hole satisfies the hole sum rule and to calculate the gradient coefficient of the exchange energy without the need to regularize divergent integrals.

  15. Correlation functions for glass-forming systems

    PubMed

    Jacobs

    2000-07-01

    We present a simple, linear, partial-differential equation for the density-density correlation function in a glass-forming system. The equation is written down on the basis of fundamental and general considerations of linearity, symmetry, stability, thermodynamic irreversibility and consistency with the equation of continuity (i.e. , conservation of matter). The dynamical properties of the solutions show a change in behavior characteristic of the liquid-glass transition as a function of one of the parameters (temperature). The equation can be shown to lead to the simplest mode-coupling theory of glasses and provides a partial justification of this simplest theory. It provides also a method for calculating the space dependence of the correlation functions not available otherwise. The results suggest certain differences in behavior between glassy solids and glass-forming liquids which may be accessible to experiment. A brief discussion is presented of how the method can be applied to other systems such as sandpiles and vortex glasses in type II superconductors. PMID:11088609

  16. Nuclear correlation functions in lattice QCD

    SciTech Connect

    Detmold, William; Orginos, Konstantinos

    2013-06-01

    We consider the problem of calculating the large number of Wick contractions necessary to compute states with the quantum numbers of many baryons in lattice QCD. We consider a constructive approach and a determinant-based approach and show that these methods allow the required contractions to be performed for certain choices of interpolating operators. Examples of correlation functions computed using these techniques are shown for the quantum numbers of the light nuclei, $^4$He, $^8$Be, $^{12}$C, $^{16}$O and $^{28}$Si.

  17. RECONSTRUCTING THE SHAPE OF THE CORRELATION FUNCTION

    SciTech Connect

    Huffenberger, K. M.; Galeazzi, M.; Ursino, E.

    2013-06-01

    We develop an estimator for the correlation function which, in the ensemble average, returns the shape of the correlation function, even for signals that have significant correlations on the scale of the survey region. Our estimator is general and works in any number of dimensions. We develop versions of the estimator for both diffuse and discrete signals. As an application, we apply them to Monte Carlo simulations of X-ray background measurements. These include a realistic, spatially inhomogeneous population of spurious detector events. We discuss applying the estimator to the averaging of correlation functions evaluated on several small fields, and to other cosmological applications.

  18. The transcorrelated method for accurate correlation energies using gaussian-type functions: examples on He, H 2 , LiH and H 2 O

    NASA Astrophysics Data System (ADS)

    Handy, N. C.

    2002-01-01

    The first transcorrelated calculations for correlated wavefuPinctions C Φwhich use purely analytical integration methods are presented. If we write C = ɛi>j where G T is a linear combination of functions like exp (-ari 2 j) and exp (-br 2 B), and Φis a Slater determinant whose orbital basis set is the usual gaussians, then Boys showed that all the integrals of the transcorrelated method could be evaluated. These are the bases used here. However, the use of a limited gaussian orbital basis set makes Φa bad approximation to the best determinant. The results in atomic units are (giving the S.C.F. energy W SCF = < Φ|H| Φ>/< Φ| Φ> and the correlation energy W c , with their exact values in parenthesis): He: W SCF =-2.710 (-2.862), W c =-0.0399 (-0.0420), H 2 : W SCF =-0.976 (-1.133), W c =-0.0419 (-0.0405), LiH: W SCF =-7.589 (-7.987), W c =-0.0759 (-0.082), H 2 O: W SCF =-64.23 (-76.07), W c =-0.254 (-0.364). Calculations were performed at the experimental geometry. A few three-electron integrals used in the determination of parameters, but not in the determination of energies, were ignored in LiH and H 2 O, but this is not thought to affect the nature of the results. The reason why the convergence of the energy in these calculations is much closer to variational-type convergence than in previous transcorrelated calculations is explained. These results give great potentiality for the method when bigger orbital basis sets are used, which is already possible with the faster computers now available.

  19. Detecting correlations among functional-sequence motifs

    NASA Astrophysics Data System (ADS)

    Pirino, Davide; Rigosa, Jacopo; Ledda, Alice; Ferretti, Luca

    2012-06-01

    Sequence motifs are words of nucleotides in DNA with biological functions, e.g., gene regulation. Identification of such words proceeds through rejection of Markov models on the expected motif frequency along the genome. Additional biological information can be extracted from the correlation structure among patterns of motif occurrences. In this paper a log-linear multivariate intensity Poisson model is estimated via expectation maximization on a set of motifs along the genome of E. coli K12. The proposed approach allows for excitatory as well as inhibitory interactions among motifs and between motifs and other genomic features like gene occurrences. Our findings confirm previous stylized facts about such types of interactions and shed new light on genome-maintenance functions of some particular motifs. We expect these methods to be applicable to a wider set of genomic features.

  20. Detecting correlations among functional-sequence motifs.

    PubMed

    Pirino, Davide; Rigosa, Jacopo; Ledda, Alice; Ferretti, Luca

    2012-06-01

    Sequence motifs are words of nucleotides in DNA with biological functions, e.g., gene regulation. Identification of such words proceeds through rejection of Markov models on the expected motif frequency along the genome. Additional biological information can be extracted from the correlation structure among patterns of motif occurrences. In this paper a log-linear multivariate intensity Poisson model is estimated via expectation maximization on a set of motifs along the genome of E. coli K12. The proposed approach allows for excitatory as well as inhibitory interactions among motifs and between motifs and other genomic features like gene occurrences. Our findings confirm previous stylized facts about such types of interactions and shed new light on genome-maintenance functions of some particular motifs. We expect these methods to be applicable to a wider set of genomic features. PMID:23005179

  1. Dynamic functional network connectivity using distance correlation

    NASA Astrophysics Data System (ADS)

    Rudas, Jorge; Guaje, Javier; Demertzi, Athena; Heine, Lizette; Tshibanda, Luaba; Soddu, Andrea; Laureys, Steven; Gómez, Francisco

    2015-01-01

    Investigations about the intrinsic brain organization in resting-state are critical for the understanding of healthy, pathological and pharmacological cerebral states. Recent studies on fMRI suggest that resting state activity is organized on large scale networks of coordinated activity, in the so called, Resting State Networks (RSNs). The assessment of the interactions among these functional networks plays an important role for the understanding of different brain pathologies. Current methods to quantify these interactions commonly assume that the underlying coordination mechanisms are stationary and linear through the whole recording of the resting state phenomena. Nevertheless, recent evidence suggests that rather than stationary, these mechanisms may exhibit a rich set of time-varying repertoires. In addition, these approaches do not consider possible non-linear relationships maybe linked to feed-back communication mechanisms between RSNs. In this work, we introduce a novel approach for dynamical functional network connectivity for functional magnetic resonance imaging (fMRI) resting activity, which accounts for non-linear dynamic relationships between RSNs. The proposed method is based on a windowed distance correlations computed on resting state time-courses extracted at single subject level. We showed that this strategy is complementary to the current approaches for dynamic functional connectivity and will help to enhance the discrimination capacity of patients with disorder of consciousness.

  2. Correlation function studies for snow and ice

    NASA Technical Reports Server (NTRS)

    Vallese, F.; Kong, J. A.

    1981-01-01

    The random medium model is used to characterize snow and ice fields in the interpretation of active and passive microwave remote sensing data. A correlation function is used to describe the random permittivity fluctuations with the associated mean and variance and correlation lengths; and several samples are investigated to determine typical correlation functions for snow and ice. It is shown that correlation functions are extracted directly from appropriate ground truth data, and an exponential correlation function is observed for snow and ice with lengths corresponding to the actual size of ice particles or air bubbles. Thus, given that a medium has spatially stationary statistics and a small medium, the random medium model can interpret remote sensing data where theoretical parameters correspond to actual physical parameters of the terrain.

  3. Bootstrapping correlation functions in {N}=4 SYM

    NASA Astrophysics Data System (ADS)

    Chicherin, Dmitry; Doobary, Reza; Eden, Burkhard; Heslop, Paul; Korchemsky, Gregory P.; Sokatchev, Emery

    2016-03-01

    We describe a new approach to computing the chiral part of correlation functions of stress-tensor supermultiplets in {N}=4 SYM that relies on symmetries, analytic properties and the structure of the OPE only. We demonstrate that the correlation functions are given by a linear combination of chiral {N}=4 superconformal invariants accompanied by coefficient functions depending on the space-time coordinates only. We present the explicit construction of these invariants and show that the six-point correlation function is fixed in the Born approximation up to four constant coefficients by its symmetries. In addition, the known asymptotic structure of the correlation function in the light-like limit fixes unambiguously these coefficients up to an overall normalization. We demonstrate that the same approach can be applied to obtain a representation for the six-point NMHV amplitude that is free from any auxiliary gauge fixing parameters, does not involve spurious poles and manifests half of the dual superconformal symmetry.

  4. Correlation functions for extended mass galaxy clusters

    NASA Astrophysics Data System (ADS)

    Iqbal, Naseer; Ahmad, Naveel; Hamid, Mubashir; Masood, Tabasum

    2012-07-01

    The phenomenon of clustering of galaxies on the basis of correlation functions in an expanding Universe is studied by using equation of state, taking gravitational interaction between galaxies of extended nature into consideration. The partial differential equation for the extended mass structures of a two-point correlation function developed earlier by Iqbal, Ahmad & Khan is studied on the basis of assigned boundary conditions. The solution for the correlation function for extended structures satisfies the basic boundary conditions, which seem to be sufficient for understanding the phenomena, and provides a new insight into the gravitational clustering problem for extended mass structures.

  5. Off-forward quark-quark correlation function

    SciTech Connect

    Casanova, Sabrina

    2006-09-01

    The properties of the nonforward quark-quark correlation function are examined. We derive constraints on the correlation function from the transformation properties of the fundamental fields of QCD occurring in its definition. We further develop a method to construct an Ansatz for this correlator. We present the complete leading order set of generalized parton distributions in terms of the amplitudes of the Ansatz. Finally we conclude that the number of independent generalized parton helicity changing distributions is four.

  6. On the measurability of quantum correlation functions

    SciTech Connect

    Lima Bernardo, Bertúlio de Azevedo, Sérgio; Rosas, Alexandre

    2015-05-15

    The concept of correlation function is widely used in classical statistical mechanics to characterize how two or more variables depend on each other. In quantum mechanics, on the other hand, there are observables that cannot be measured at the same time; the so-called incompatible observables. This prospect imposes a limitation on the definition of a quantum analog for the correlation function in terms of a sequence of measurements. Here, based on the notion of sequential weak measurements, we circumvent this limitation by introducing a framework to measure general quantum correlation functions, in principle, independently of the state of the system and the operators involved. To illustrate, we propose an experimental configuration to obtain explicitly the quantum correlation function between two Pauli operators, in which the input state is an arbitrary mixed qubit state encoded on the polarization of photons.

  7. Generalized hydrodynamic correlations and fractional memory functions

    NASA Astrophysics Data System (ADS)

    Rodríguez, Rosalio F.; Fujioka, Jorge

    2015-12-01

    A fractional generalized hydrodynamic (GH) model of the longitudinal velocity fluctuations correlation, and its associated memory function, for a complex fluid is analyzed. The adiabatic elimination of fast variables introduces memory effects in the transport equations, and the dynamic of the fluctuations is described by a generalized Langevin equation with long-range noise correlations. These features motivate the introduction of Caputo time fractional derivatives and allows us to calculate analytic expressions for the fractional longitudinal velocity correlation function and its associated memory function. Our analysis eliminates a spurious constant term in the non-fractional memory function found in the non-fractional description. It also produces a significantly slower power-law decay of the memory function in the GH regime that reduces to the well-known exponential decay in the non-fractional Navier-Stokes limit.

  8. Problems with the Method of Correlated Vectors

    ERIC Educational Resources Information Center

    Ashton, M.C.; Lee, K.

    2005-01-01

    The method of correlated vectors has been used widely to identify variables that are associated with general intelligence (g). Briefly, this method involves finding the correlation between the vector of intelligence subtests' g-loadings and the vector of those subtests' correlations with the variable in question. We describe two major problems…

  9. Triplet correlation functions in liquid water

    NASA Astrophysics Data System (ADS)

    Dhabal, Debdas; Singh, Murari; Wikfeldt, Kjartan Thor; Chakravarty, Charusita

    2014-11-01

    Triplet correlations have been shown to play a crucial role in the transformation of simple liquids to anomalous tetrahedral fluids [M. Singh, D. Dhabal, A. H. Nguyen, V. Molinero, and C. Chakravarty, Phys. Rev. Lett. 112, 147801 (2014)]. Here we examine triplet correlation functions for water, arguably the most important tetrahedral liquid, under ambient conditions, using configurational ensembles derived from molecular dynamics (MD) simulations and reverse Monte Carlo (RMC) datasets fitted to experimental scattering data. Four different RMC data sets with widely varying hydrogen-bond topologies fitted to neutron and x-ray scattering data are considered [K. T. Wikfeldt, M. Leetmaa, M. P. Ljungberg, A. Nilsson, and L. G. M. Pettersson, J. Phys. Chem. B 113, 6246 (2009)]. Molecular dynamics simulations are performed for two rigid-body effective pair potentials (SPC/E and TIP4P/2005) and the monatomic water (mW) model. Triplet correlation functions are compared with other structural measures for tetrahedrality, such as the O-O-O angular distribution function and the local tetrahedral order distributions. In contrast to the pair correlation functions, which are identical for all the RMC ensembles, the O-O-O triplet correlation function can discriminate between ensembles with different degrees of tetrahedral network formation with the maximally symmetric, tetrahedral SYM dataset displaying distinct signatures of tetrahedrality similar to those obtained from atomistic simulations of the SPC/E model. Triplet correlations from the RMC datasets conform closely to the Kirkwood superposition approximation, while those from MD simulations show deviations within the first two neighbour shells. The possibilities for experimental estimation of triplet correlations of water and other tetrahedral liquids are discussed.

  10. Triplet correlation functions in liquid water

    SciTech Connect

    Dhabal, Debdas; Chakravarty, Charusita; Singh, Murari; Wikfeldt, Kjartan Thor

    2014-11-07

    Triplet correlations have been shown to play a crucial role in the transformation of simple liquids to anomalous tetrahedral fluids [M. Singh, D. Dhabal, A. H. Nguyen, V. Molinero, and C. Chakravarty, Phys. Rev. Lett. 112, 147801 (2014)]. Here we examine triplet correlation functions for water, arguably the most important tetrahedral liquid, under ambient conditions, using configurational ensembles derived from molecular dynamics (MD) simulations and reverse Monte Carlo (RMC) datasets fitted to experimental scattering data. Four different RMC data sets with widely varying hydrogen-bond topologies fitted to neutron and x-ray scattering data are considered [K. T. Wikfeldt, M. Leetmaa, M. P. Ljungberg, A. Nilsson, and L. G. M. Pettersson, J. Phys. Chem. B 113, 6246 (2009)]. Molecular dynamics simulations are performed for two rigid-body effective pair potentials (SPC/E and TIP4P/2005) and the monatomic water (mW) model. Triplet correlation functions are compared with other structural measures for tetrahedrality, such as the O–O–O angular distribution function and the local tetrahedral order distributions. In contrast to the pair correlation functions, which are identical for all the RMC ensembles, the O–O–O triplet correlation function can discriminate between ensembles with different degrees of tetrahedral network formation with the maximally symmetric, tetrahedral SYM dataset displaying distinct signatures of tetrahedrality similar to those obtained from atomistic simulations of the SPC/E model. Triplet correlations from the RMC datasets conform closely to the Kirkwood superposition approximation, while those from MD simulations show deviations within the first two neighbour shells. The possibilities for experimental estimation of triplet correlations of water and other tetrahedral liquids are discussed.

  11. Long-time limit of correlation functions

    NASA Astrophysics Data System (ADS)

    Franosch, Thomas

    2014-08-01

    Auto-correlation functions in an equilibrium stochastic process are well-characterized by Bochner's theorem as Fourier transforms of a finite symmetric Borel measure. The existence of a long-time limit of these correlation functions depends on the spectral properties of the measure. Here we provide conditions applicable to a wide class of dynamical theories guaranteeing the existence of the long-time limit. We discuss the implications in the context of the mode-coupling theory of the glass transition where a non-trivial long-time limit signals an idealized glass state.

  12. Locality of correlation in density functional theory

    NASA Astrophysics Data System (ADS)

    Burke, Kieron; Cancio, Antonio; Gould, Tim; Pittalis, Stefano

    2016-08-01

    The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant to atoms. We illustrate how expansions around a large particle number are equivalent to local density approximations and their strong relevance to density functional approximations. Analyzing highly accurate atomic correlation energies, we show that EC → -AC ZlnZ + BCZ as Z → ∞, where Z is the atomic number, AC is known, and we estimate BC to be about 37 mhartree. The local density approximation yields AC exactly, but a very incorrect value for BC, showing that the local approximation is less relevant for the correlation alone. This limit is a benchmark for the non-empirical construction of density functional approximations. We conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with BC a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.

  13. Locality of correlation in density functional theory.

    PubMed

    Burke, Kieron; Cancio, Antonio; Gould, Tim; Pittalis, Stefano

    2016-08-01

    The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant to atoms. We illustrate how expansions around a large particle number are equivalent to local density approximations and their strong relevance to density functional approximations. Analyzing highly accurate atomic correlation energies, we show that EC → -AC ZlnZ + BCZ as Z → ∞, where Z is the atomic number, AC is known, and we estimate BC to be about 37 mhartree. The local density approximation yields AC exactly, but a very incorrect value for BC, showing that the local approximation is less relevant for the correlation alone. This limit is a benchmark for the non-empirical construction of density functional approximations. We conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with BC a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed. PMID:27497544

  14. Evaluation of the performance of information theory-based methods and cross-correlation to estimate the functional connectivity in cortical networks.

    PubMed

    Garofalo, Matteo; Nieus, Thierry; Massobrio, Paolo; Martinoia, Sergio

    2009-01-01

    Functional connectivity of in vitro neuronal networks was estimated by applying different statistical algorithms on data collected by Micro-Electrode Arrays (MEAs). First we tested these "connectivity methods" on neuronal network models at an increasing level of complexity and evaluated the performance in terms of ROC (Receiver Operating Characteristic) and PPC (Positive Precision Curve), a new defined complementary method specifically developed for functional links identification. Then, the algorithms better estimated the actual connectivity of the network models, were used to extract functional connectivity from cultured cortical networks coupled to MEAs. Among the proposed approaches, Transfer Entropy and Joint-Entropy showed the best results suggesting those methods as good candidates to extract functional links in actual neuronal networks from multi-site recordings. PMID:19652720

  15. Pade spectroscopy of structural correlation functions: Application to liquid gallium

    NASA Astrophysics Data System (ADS)

    Chtchelkatchev, N. M.; Klumov, B. A.; Ryltsev, R. E.; Khusnutdinoff, R. M.; Mokshin, A. V.

    2016-03-01

    We propose the new method of fluid structure investigation based on numerical analytic continuation of structural correlation functions with Pade approximants. The method particularly allows extracting hidden structural features of disordered condensed matter systems from experimental diffraction data. The method has been applied to investigate the local order of liquid gallium, which has a non-trivial structure in both the liquid and solid states. Processing the correlation functions obtained from molecular dynamic simulations, we show the method proposed reveals non-trivial structural features of liquid gallium such as the spectrum of length-scales and the existence of different types of local clusters in the liquid.

  16. Homogeneous Ni Catalysts for H2 Oxidation and Production: An Assessment of Theoretical Methods, from Density Functional Theory to Post Hartree-Fock Correlated Wave-Function Theory

    SciTech Connect

    Chen, Shentan; Raugei, Simone; Rousseau, Roger; Dupuis, Michel; Bullock, R. Morris

    2010-12-09

    A systematic assessment of theoretical methods applicable to the accurate characterization of catalytic cycles of homogeneous catalysts for H2 oxidation and evolution is reported. The key elementary steps involve heterolytic cleavage of the H-H bond and formation/cleavage of Ni-H and N-H bonds. In the context of density functional theory (DFT), we investigated the use of functionals in the generalized gradient approximation (GGA) as well as hybrid functionals. We compared the results with wave-function theories based on perturbation theory (MP2 and MP4) and on coupled-cluster expansions [CCD, CCSD, and CCSD(T)]. Our findings indicate that DFT results based on Perdew correlation functionals are in semiquantitative agreement with the CCSD(T) results, with deviations of only a few kilocalories/mole. On the other hand, the B3LYP functional is not even in qualitative agreement with CCSD(T). Surprisingly, the MP2 results are found to be extremely poor, in particular for the diproton Ni(0) and dihydride Ni(IV) species on the reaction potential energy surface. The Hartree-Fock reference wave function in MP2 theory gives a poor reference state description for these states that are electron rich on Ni, giving rise to erroneous MP2 energies. Finally, we present a detailed potential-energy diagram for the oxidation of H2 by these catalysts after accounting for the effects of solvation, as modeled by a polarizable continuum, and of free energy estimated at the harmonic level of theory.

  17. Correlation Functions Aid Analyses Of Spectra

    NASA Technical Reports Server (NTRS)

    Beer, Reinhard; Norton, Robert H., Jr.

    1989-01-01

    New uses found for correlation functions in analyses of spectra. In approach combining elements of both pattern-recognition and traditional spectral-analysis techniques, spectral lines identified in data appear useless at first glance because they are dominated by noise. New approach particularly useful in measurement of concentrations of rare species of molecules in atmosphere.

  18. Correlated Strength in the Nuclear Spectral Function

    SciTech Connect

    D. Rohe; C. S. Armstrong; R. Asaturyan; O. K. Baker; S. Bueltmann; C. Carasco; D. Day; R. Ent; H. C. Fenker; K. Garrow; A. Gasparian; P. Gueye; M. Hauger; A. Honegger; J. Jourdan; C. E. Keppel; G. Kubon; R. Lindgren; A. Lung; D. J. Mack; J. H. Mitchell; H. Mkrtchyan; D. Mocelj; K. Normand; T. Petitjean; O. Rondon; E. Segbefia; I. Sick; S. Stepanyan; L. Tang; F. Tiefenbacher; W. F. Vulcan; G. Warren; S. A. Wood; L. Yuan; M. Zeier; H. Zhu; B. Zihlmann

    2004-10-01

    We have carried out an (e,ep) experiment at high momentum transfer and in parallel kinematics to measure the strength of the nuclear spectral function S(k,E) at high nucleon momenta k and large removal energies E. This strength is related to the presence of short-range and tensor correlations, and was known hitherto only indirectly and with considerable uncertainty from the lack of strength in the independent-particle region. This experiment locates by direct measurement the correlated strength predicted by theory.

  19. Image correlation method for DNA sequence alignment.

    PubMed

    Curilem Saldías, Millaray; Villarroel Sassarini, Felipe; Muñoz Poblete, Carlos; Vargas Vásquez, Asticio; Maureira Butler, Iván

    2012-01-01

    The complexity of searches and the volume of genomic data make sequence alignment one of bioinformatics most active research areas. New alignment approaches have incorporated digital signal processing techniques. Among these, correlation methods are highly sensitive. This paper proposes a novel sequence alignment method based on 2-dimensional images, where each nucleic acid base is represented as a fixed gray intensity pixel. Query and known database sequences are coded to their pixel representation and sequence alignment is handled as object recognition in a scene problem. Query and database become object and scene, respectively. An image correlation process is carried out in order to search for the best match between them. Given that this procedure can be implemented in an optical correlator, the correlation could eventually be accomplished at light speed. This paper shows an initial research stage where results were "digitally" obtained by simulating an optical correlation of DNA sequences represented as images. A total of 303 queries (variable lengths from 50 to 4500 base pairs) and 100 scenes represented by 100 x 100 images each (in total, one million base pair database) were considered for the image correlation analysis. The results showed that correlations reached very high sensitivity (99.01%), specificity (98.99%) and outperformed BLAST when mutation numbers increased. However, digital correlation processes were hundred times slower than BLAST. We are currently starting an initiative to evaluate the correlation speed process of a real experimental optical correlator. By doing this, we expect to fully exploit optical correlation light properties. As the optical correlator works jointly with the computer, digital algorithms should also be optimized. The results presented in this paper are encouraging and support the study of image correlation methods on sequence alignment. PMID:22761742

  20. IMPROVING CORRELATION FUNCTION FITTING WITH RIDGE REGRESSION: APPLICATION TO CROSS-CORRELATION RECONSTRUCTION

    SciTech Connect

    Matthews, Daniel J.; Newman, Jeffrey A. E-mail: janewman@pitt.edu

    2012-02-01

    Cross-correlation techniques provide a promising avenue for calibrating photometric redshifts and determining redshift distributions using spectroscopy which is systematically incomplete (e.g., current deep spectroscopic surveys fail to obtain secure redshifts for 30%-50% or more of the galaxies targeted). In this paper, we improve on the redshift distribution reconstruction methods from our previous work by incorporating full covariance information into our correlation function fits. Correlation function measurements are strongly covariant between angular or spatial bins, and accounting for this in fitting can yield substantial reduction in errors. However, frequently the covariance matrices used in these calculations are determined from a relatively small set (dozens rather than hundreds) of subsamples or mock catalogs, resulting in noisy covariance matrices whose inversion is ill-conditioned and numerically unstable. We present here a method of conditioning the covariance matrix known as ridge regression which results in a more well behaved inversion than other techniques common in large-scale structure studies. We demonstrate that ridge regression significantly improves the determination of correlation function parameters. We then apply these improved techniques to the problem of reconstructing redshift distributions. By incorporating full covariance information, applying ridge regression, and changing the weighting of fields in obtaining average correlation functions, we obtain reductions in the mean redshift distribution reconstruction error of as much as {approx}40% compared to previous methods. We provide a description of POWERFIT, an IDL code for performing power-law fits to correlation functions with ridge regression conditioning that we are making publicly available.

  1. A Kinematically Consistent Two-Point Correlation Function

    NASA Technical Reports Server (NTRS)

    Ristorcelli, J. R.

    1998-01-01

    A simple kinematically consistent expression for the longitudinal two-point correlation function related to both the integral length scale and the Taylor microscale is obtained. On the inner scale, in a region of width inversely proportional to the turbulent Reynolds number, the function has the appropriate curvature at the origin. The expression for two-point correlation is related to the nonlinear cascade rate, or dissipation epsilon, a quantity that is carried as part of a typical single-point turbulence closure simulation. Constructing an expression for the two-point correlation whose curvature at the origin is the Taylor microscale incorporates one of the fundamental quantities characterizing turbulence, epsilon, into a model for the two-point correlation function. The integral of the function also gives, as is required, an outer integral length scale of the turbulence independent of viscosity. The proposed expression is obtained by kinematic arguments; the intention is to produce a practically applicable expression in terms of simple elementary functions that allow an analytical evaluation, by asymptotic methods, of diverse functionals relevant to single-point turbulence closures. Using the expression devised an example of the asymptotic method by which functionals of the two-point correlation can be evaluated is given.

  2. Multiple soft limits of cosmological correlation functions

    SciTech Connect

    Joyce, Austin; Khoury, Justin; Simonović, Marko E-mail: jkhoury@sas.upenn.edu

    2015-01-01

    We derive novel identities satisfied by inflationary correlation functions in the limit where two external momenta are taken to be small. We derive these statements in two ways: using background-wave arguments and as Ward identities following from the fixed-time path integral. Interestingly, these identities allow us to constrain some of the O(q{sup 2}) components of the soft limit, in contrast to their single-soft analogues. We provide several nontrivial checks of our identities both in the context of resonant non-Gaussianities and in small sound speed models. Additionally, we extend the relation at lowest order in external momenta to arbitrarily many soft legs, and comment on the many-soft extension at higher orders in the soft momentum. Finally, we consider how higher soft limits lead to identities satisfied by correlation functions in large-scale structure.

  3. Redshift distortions of galaxy correlation functions

    NASA Technical Reports Server (NTRS)

    Fry, J. N.; Gaztanaga, Enrique

    1994-01-01

    To examine how peculiar velocities can affect the two-, three-, and four-point redshift correlation functions, we evaluate volume-average correlations for configurations that emphasize and minimize redshift distortions for four different volume-limited samples from each of the CfA, SSRS, and IRAS redshift catalogs. We present the results as the correlation length r(sub 0) and power index gamma of the two-point correlations, bar-xi(sub 0) = (r(sub 0)/r)(exp gamma), and as the hierarchical amplitudes of the three- and four-point functions, S(sub 3) = bar-xi(sub 3)/bar-xi(exp 2)(sub 2) and S(sub 4) = bar-xi(sub 4)/bar-xi(exp 3)(sub 2). We find a characteristic distortion for bar-xi(sub 2), the slope gamma is flatter and the correlation length is larger in redshift space than in real space; that is, redshift distortions 'move' correlations from small to large scales. At the largest scales (up to 12 Mpc), the extra power in the redshift distribution is compatible with Omega(exp 4/7)/b approximately equal to 1. We estimate Omega(exp 4/7)/b to be 0.53 +/- 0.15, 1.10 +/- 0.16, and 0.84 +/- 0.45 for the CfA, SSRS, and IRAS catalogs. Higher order correlations bar-xi(sub 3) and bar-xi(sub 4) suffer similar redshift distortions but in such a way that, within the accuracy of our ananlysis, the normalized amplitudes S(sub 3) and S(sub 4) are insensitive to this effect. The hierarchical amplitudes S(sub 3) and S(sub 4) are constant as a function of scale between 1 and 12 Mpc and have similar values in all samples and catalogs, S(sub 3) approximately equal to 2 and S(sub 4) approximately equal to 6, despite the fact that bar-xi(sub 2), bar-xi(sub 3), and bar-xi(sub 4) differ from one sample to another by large factors (up to a factor of 4 in bar-xi(sub 2), 8 for bar-xi(sub 3), and 12 for bar-xi(sub 4)). The agreement between the independent estimations of S(sub 3) and S(sub 4) is remarkable given the different criteria in the selection of galaxies and also the difference in the

  4. Correlation functions for describing and reconstructing soil microstructure: the use of directional correlation functions

    NASA Astrophysics Data System (ADS)

    Karsanina, Marina; Gerke, Kirill; Skvortsova, Elena; Mallants, Dirk

    2015-04-01

    Structural features of porous materials define the majority of its physical properties, including water infiltration and redistribution, multi-phase flow (e.g. simultaneous water/air flow, gas exchange between biologically active soil root zone and atmosphere, etc.) and solute transport. To characterize soil microstructure, conventional soil science uses such metrics as pore size and grain-size distributions and thin section-derived morphological indicators. However, these descriptors provide only limited amount of information about the complex arrangement of soil structure and have limited capability to reconstruct structural features or predict physical properties. We introduce three different spatial correlation functions as a comprehensive tool to characterize soil microstructure: (i) two-point probability functions, (ii) linear functions, and (iii) two-point cluster functions. This novel approach was tested on thin-sections (2.21×2.21 cm2) representing eight soils with different pore space configurations. The two-point probability and linear correlation functions were subsequently used as a part of simulated annealing optimization procedures to reconstruct soil structure. Comparison of original and reconstructed images was based on morphological characteristics, cluster correlation functions, total number of pores and pore-size distribution. Results showed excellent agreement for soils with isolated pores, but relatively poor correspondence for soils exhibiting dual-porosity (i.e. superpositions of pores and microcracks). Insufficient information content in the correlation function sets used for reconstruction may have contributed to the observed discrepancies. Improved reconstructions may be obtained by adding cluster and other correlation functions into reconstruction sets. Correlation functions and the associated stochastic reconstruction algorithms introduced here are universally applicable in soil science, including for soil classification, pore

  5. Significance of Input Correlations in Striatal Function

    PubMed Central

    Yim, Man Yi; Aertsen, Ad; Kumar, Arvind

    2011-01-01

    The striatum is the main input station of the basal ganglia and is strongly associated with motor and cognitive functions. Anatomical evidence suggests that individual striatal neurons are unlikely to share their inputs from the cortex. Using a biologically realistic large-scale network model of striatum and cortico-striatal projections, we provide a functional interpretation of the special anatomical structure of these projections. Specifically, we show that weak pairwise correlation within the pool of inputs to individual striatal neurons enhances the saliency of signal representation in the striatum. By contrast, correlations among the input pools of different striatal neurons render the signal representation less distinct from background activity. We suggest that for the network architecture of the striatum, there is a preferred cortico-striatal input configuration for optimal signal representation. It is further enhanced by the low-rate asynchronous background activity in striatum, supported by the balance between feedforward and feedback inhibitions in the striatal network. Thus, an appropriate combination of rates and correlations in the striatal input sets the stage for action selection presumably implemented in the basal ganglia. PMID:22125480

  6. Long-time tails of correlation and memory functions

    NASA Astrophysics Data System (ADS)

    Sawada, Isao

    2002-11-01

    We review the generalized Langevin equation, which is a transformation and reformulation of equation of motion, from the two viewpoints: the projection operator method developed by Mori and the recurrence relations method developed by Lee. The fluctuating forces acting on the Bloch electrons’ current are clarified the strongly colored quantum fluctuations with the spontaneous interband transitions leading to a long-time tail of 1/ t for the envelope of the memory function. The velocity autocorrelation functions in the coupled harmonic oscillator on the Bethe lattice have a long-time tail of 1/t t. The oscillation and the form of decay found in correlation functions affect transport coefficients given by the integrated intensity up to infinity. We also study the force-force correlation functions often used as an approximation to the memory function.

  7. Implementation and extension of the impulse transfer function method for future application to the space shuttle project. Volume 1: Analysis and correlation studies

    NASA Technical Reports Server (NTRS)

    Mantus, M.; Pardo, H.

    1973-01-01

    Computer programming, data processing, and a correlation study that employed data collected in the first phase test were used to demonstrate that standard test procedures and equipment could be used to collect a significant number of transfer functions from tests of the Lunar Module test article LTA-11. The testing consisted of suspending the vehicle from the apex fittings of the outrigger trusses through a set of air springs to simulate the free-free state. Impulsive loadings were delivered, one at a time, at each of the landing gear's attachment points, in three mutually perpendicular directions; thus a total of 36 impulses were applied to the vehicle. Time histories of each pulse were recorded on magnetic tape along with 40 channels of strain gage response and 28 channels of accelerometer response. Since an automated data processing system was not available, oscillograph playbacks were made of all 2400 time histories as a check on the validity of the data taken. In addition, one channel of instrumentation was processed to determine its response to a set of forcing functions from a prior LTA-11 drop test. This prediction was compared with drop test results as a first measure of accuracy.

  8. Effective theory of squeezed correlation functions

    NASA Astrophysics Data System (ADS)

    Mirbabayi, Mehrdad; Simonović, Marko

    2016-03-01

    Various inflationary scenarios can often be distinguished from one another by looking at the squeezed limit behavior of correlation functions. Therefore, it is useful to have a framework designed to study this limit in a more systematic and efficient way. We propose using an expansion in terms of weakly coupled super-horizon degrees of freedom, which is argued to generically exist in a near de Sitter space-time. The modes have a simple factorized form which leads to factorization of the squeezed-limit correlation functions with power-law behavior in klong/kshort. This approach reproduces the known results in single-, quasi-single-, and multi-field inflationary models. However, it is applicable even if, unlike the above examples, the additional degrees of freedom are not weakly coupled at sub-horizon scales. Stronger results are derived in two-field (or sufficiently symmetric multi-field) inflationary models. We discuss the observability of the non-Gaussian 3-point function in the large-scale structure surveys, and argue that the squeezed limit behavior has a higher detectability chance than equilateral behavior when it scales as (klong/kshort)Δ with Δ < 1—where local non-Gaussianity corresponds to Δ = 0.

  9. Coverage of dynamic correlation effects by density functional theory functionals: density-based analysis for neon.

    PubMed

    Jankowski, K; Nowakowski, K; Grabowski, I; Wasilewski, J

    2009-04-28

    The problem of linking the dynamic electron correlation effects defined in traditional ab initio methods [or wave function theories (WFTs)] with the structure of the individual density functional theory (DFT) exchange and correlation functionals has been analyzed for the Ne atom, for which nondynamic correlation effects play a negligible role. A density-based approach directly hinged on difference radial-density (DRD) distributions defined with respect the Hartree-Fock radial density has been employed for analyzing the impact of dynamic correlation effects on the density. Attention has been paid to the elimination of basis-set incompleteness errors. The DRD distributions calculated by several ab initio methods have been compared to their DFT counterparts generated for representatives of several generations of broadly used exchange-correlation functionals and for the recently developed orbital-dependent OEP2 exchange-correlation functional [Bartlett et al., J. Chem. Phys. 122, 034104 (2005)]. For the local, generalized-gradient, and hybrid functionals it has been found that the dynamic correlation effects are to a large extend accounted for by densities resulting from exchange-only calculations. Additional calculations with self-interaction corrected exchange potentials indicate that this finding cannot be explained as an artifact caused by the self-interaction error. It has been demonstrated that the VWN5 and LYP correlation functionals do not represent any substantial dynamical correlation effects on the electron density, whereas these effects are well represented by the orbital-dependent OEP2 correlation functional. Critical comparison of the present results with their counterparts reported in literature has been made. Some attention has been paid to demonstrating the differences between the energy- and density-based perspectives. They indicate the usefulness of density-based criteria for developing new exchange-correlation functionals. PMID:19405556

  10. Coverage of dynamic correlation effects by density functional theory functionals: Density-based analysis for neon

    NASA Astrophysics Data System (ADS)

    Jankowski, K.; Nowakowski, K.; Grabowski, I.; Wasilewski, J.

    2009-04-01

    The problem of linking the dynamic electron correlation effects defined in traditional ab initio methods [or wave function theories (WFTs)] with the structure of the individual density functional theory (DFT) exchange and correlation functionals has been analyzed for the Ne atom, for which nondynamic correlation effects play a negligible role. A density-based approach directly hinged on difference radial-density (DRD) distributions defined with respect the Hartree-Fock radial density has been employed for analyzing the impact of dynamic correlation effects on the density. Attention has been paid to the elimination of basis-set incompleteness errors. The DRD distributions calculated by several ab initio methods have been compared to their DFT counterparts generated for representatives of several generations of broadly used exchange-correlation functionals and for the recently developed orbital-dependent OEP2 exchange-correlation functional [Bartlett et al., J. Chem. Phys. 122, 034104 (2005)]. For the local, generalized-gradient, and hybrid functionals it has been found that the dynamic correlation effects are to a large extend accounted for by densities resulting from exchange-only calculations. Additional calculations with self-interaction corrected exchange potentials indicate that this finding cannot be explained as an artifact caused by the self-interaction error. It has been demonstrated that the VWN5 and LYP correlation functionals do not represent any substantial dynamical correlation effects on the electron density, whereas these effects are well represented by the orbital-dependent OEP2 correlation functional. Critical comparison of the present results with their counterparts reported in literature has been made. Some attention has been paid to demonstrating the differences between the energy- and density-based perspectives. They indicate the usefulness of density-based criteria for developing new exchange-correlation functionals.

  11. Functional complexity in correlated electron matter

    NASA Astrophysics Data System (ADS)

    Bishop, A. R.

    2002-05-01

    We outline several themes which have now emerged in both organic and inorganic correlated electronic materials: the prevalence of intrinsic complexity realized in the coexistence or competition among broken-symmetry ground states; the origin of landscapes in coupled spin, charge and lattice (orbital) degrees-of-freedom; the importance of co-existing short- and long-range forces; and the importance of multiscale complexity for key material properties, including hierarchies of functional, connected scales, coupled intrinsic inhomogeneities in spin, charge and lattice, consequent intrinsic multiple timescales, and the importance of multifunctional “electro-elastic” materials.

  12. MESON CORRELATION FUNCTIONS AT HIGH TEMPERATURES.

    SciTech Connect

    WISSEL, S.; DATTA, S.; KARSCH, F.; LAERMANN, E.; SHCHEREDIN, S.

    2005-07-25

    We present preliminary results for the correlation- and spectral functions of different meson channels on the lattice. The main focus lies on gaining control over cut-off as well as on the finite-volume effects. Extrapolations of screening masses above the deconfining temperature are guided by the result of the free (T = {infinity}) case on the lattice and in the continuum. We study the quenched non-perturbatively improved Wilson-clover fermion as well as the hypercube fermion action which might show less cut-off effects.

  13. Meson's correlation functions in a nuclear medium

    NASA Astrophysics Data System (ADS)

    Park, Chanyong

    2016-09-01

    We investigate meson's spectrum, decay constant and form factor in a nuclear medium through holographic two- and three-point correlation functions. To describe a nuclear medium composed of protons and neutrons, we consider a hard wall model on the thermal charged AdS geometry and show that due to the isospin interaction with a nuclear medium, there exist splittings of the meson's spectrum, decay constant and form factor relying on the isospin charge. In addition, we show that the ρ-meson's form factor describing an interaction with pseudoscalar fluctuation decreases when the nuclear density increases, while the interaction with a longitudinal part of an axial vector meson increases.

  14. Pair correlations in classical crystals: The shortest-graph method

    NASA Astrophysics Data System (ADS)

    Yurchenko, Stanislav O.; Kryuchkov, Nikita P.; Ivlev, Alexei V.

    2015-07-01

    The shortest-graph method is applied to calculate the pair correlation functions of crystals. The method is based on the representation of individual correlation peaks by the Gaussian functions, summed along the shortest graph connecting the two given points. The analytical expressions for the Gaussian parameters are derived for two- and three-dimensional crystals. The obtained results are compared with the pair correlation functions deduced from the molecular dynamics simulations of Yukawa, inverse-power law, Weeks-Chandler-Andersen, and Lennard-Jones crystals. By calculating the Helmholtz free energy, it is shown that the method is particularly accurate for soft interparticle interactions and for low temperatures, i.e., when the anharmonicity effects are insignificant. The accuracy of the method is further demonstrated by deriving the solid-solid transition line for Yukawa crystals, and the compressibility for inverse-power law crystals.

  15. Quarkonium correlators and spectral functions at zero and finite temperature

    SciTech Connect

    Jakovac, A.; Petreczky, P.; Petrov, K.; Velytsky, A.

    2007-01-01

    We study quarkonium correlators and spectral functions at zero and finite temperature using the anisotropic Fermilab lattice formulation with anisotropy {xi}=2 and 4. To control cut-off effects we use several different lattice spacings. The spectral functions were extracted from lattice correlators with maximum entropy method based on a new algorithm. We find evidence for the survival of 1S quarkonium states in the deconfined medium till relatively high temperatures as well as for dissolution of 1P quarkonium states right above the deconfinement temperature.

  16. Structure-function correlations in tyrosinases.

    PubMed

    Kanteev, Margarita; Goldfeder, Mor; Fishman, Ayelet

    2015-09-01

    Tyrosinases are metalloenzymes belonging to the type-3 copper protein family which contain two copper ions in the active site. They are found in various prokaryotes as well as in plants, fungi, arthropods, and mammals and are responsible for pigmentation, wound healing, radiation protection, and primary immune response. Tyrosinases perform two sequential enzymatic reactions: hydroxylation of monophenols and oxidation of diphenols to form quinones which polymerize spontaneously to melanin. Two other members of this family are catechol oxidases, which are prevalent mainly in plants and perform only the second oxidation step, and hemocyanins, which lack enzymatic activity and are oxygen carriers. In the last decade, several structures of plant and bacterial tyrosinases were determined, some with substrates or inhibitors, highlighting features and residues which are important for copper uptake and catalysis. This review summarizes the updated information on structure-function correlations in tyrosinases along with comparison to other type-3 copper proteins. PMID:26104241

  17. Structure–function correlations in tyrosinases

    PubMed Central

    Kanteev, Margarita; Goldfeder, Mor; Fishman, Ayelet

    2015-01-01

    Tyrosinases are metalloenzymes belonging to the type-3 copper protein family which contain two copper ions in the active site. They are found in various prokaryotes as well as in plants, fungi, arthropods, and mammals and are responsible for pigmentation, wound healing, radiation protection, and primary immune response. Tyrosinases perform two sequential enzymatic reactions: hydroxylation of monophenols and oxidation of diphenols to form quinones which polymerize spontaneously to melanin. Two other members of this family are catechol oxidases, which are prevalent mainly in plants and perform only the second oxidation step, and hemocyanins, which lack enzymatic activity and are oxygen carriers. In the last decade, several structures of plant and bacterial tyrosinases were determined, some with substrates or inhibitors, highlighting features and residues which are important for copper uptake and catalysis. This review summarizes the updated information on structure–function correlations in tyrosinases along with comparison to other type-3 copper proteins. PMID:26104241

  18. Optimization of an exchange-correlation density functional for water.

    PubMed

    Fritz, Michelle; Fernández-Serra, Marivi; Soler, José M

    2016-06-14

    We describe a method, that we call data projection onto parameter space (DPPS), to optimize an energy functional of the electron density, so that it reproduces a dataset of experimental magnitudes. Our scheme, based on Bayes theorem, constrains the optimized functional not to depart unphysically from existing ab initio functionals. The resulting functional maximizes the probability of being the "correct" parameterization of a given functional form, in the sense of Bayes theory. The application of DPPS to water sheds new light on why density functional theory has performed rather poorly for liquid water, on what improvements are needed, and on the intrinsic limitations of the generalized gradient approximation to electron exchange and correlation. Finally, we present tests of our water-optimized functional, that we call vdW-DF-w, showing that it performs very well for a variety of condensed water systems. PMID:27305990

  19. Optimization of an exchange-correlation density functional for water

    NASA Astrophysics Data System (ADS)

    Fritz, Michelle; Fernández-Serra, Marivi; Soler, José M.

    2016-06-01

    We describe a method, that we call data projection onto parameter space (DPPS), to optimize an energy functional of the electron density, so that it reproduces a dataset of experimental magnitudes. Our scheme, based on Bayes theorem, constrains the optimized functional not to depart unphysically from existing ab initio functionals. The resulting functional maximizes the probability of being the "correct" parameterization of a given functional form, in the sense of Bayes theory. The application of DPPS to water sheds new light on why density functional theory has performed rather poorly for liquid water, on what improvements are needed, and on the intrinsic limitations of the generalized gradient approximation to electron exchange and correlation. Finally, we present tests of our water-optimized functional, that we call vdW-DF-w, showing that it performs very well for a variety of condensed water systems.

  20. Improved methods of performing coherent optical correlation

    NASA Technical Reports Server (NTRS)

    Husain-Abidi, A. S.

    1972-01-01

    Coherent optical correlators are described in which complex spatial filters are recorded by a quasi-Fourier transform method. The high-pass spatial filtering effects (due to the dynamic range of photographic films) normally encountered in Vander Lugt type complex filters are not present in this system. Experimental results for both transmittive as well as reflective objects are presented. Experiments are also performed by illuminating the object with diffused light. A correlator using paraboloidal mirror segments as the Fourier-transforming element is also described.

  1. Modeling the three-point correlation function

    SciTech Connect

    Marin, Felipe; Wechsler, Risa; Frieman, Joshua A.; Nichol, Robert; /Portsmouth U., ICG

    2007-04-01

    We present new theoretical predictions for the galaxy three-point correlation function (3PCF) using high-resolution dissipationless cosmological simulations of a flat {Lambda}CDM Universe which resolve galaxy-size halos and subhalos. We create realistic mock galaxy catalogs by assigning luminosities and colors to dark matter halos and subhalos, and we measure the reduced 3PCF as a function of luminosity and color in both real and redshift space. As galaxy luminosity and color are varied, we find small differences in the amplitude and shape dependence of the reduced 3PCF, at a level qualitatively consistent with recent measurements from the SDSS and 2dFGRS. We confirm that discrepancies between previous 3PCF measurements can be explained in part by differences in binning choices. We explore the degree to which a simple local bias model can fit the simulated 3PCF. The agreement between the model predictions and galaxy 3PCF measurements lends further credence to the straightforward association of galaxies with CDM halos and subhalos.

  2. Functional Magnetic Resonance Imaging Methods

    PubMed Central

    Chen, Jingyuan E.; Glover, Gary H.

    2015-01-01

    Since its inception in 1992, Functional Magnetic Resonance Imaging (fMRI) has become an indispensible tool for studying cognition in both the healthy and dysfunctional brain. FMRI monitors changes in the oxygenation of brain tissue resulting from altered metabolism consequent to a task-based evoked neural response or from spontaneous fluctuations in neural activity in the absence of conscious mentation (the “resting state”). Task-based studies have revealed neural correlates of a large number of important cognitive processes, while fMRI studies performed in the resting state have demonstrated brain-wide networks that result from brain regions with synchronized, apparently spontaneous activity. In this article, we review the methods used to acquire and analyze fMRI signals. PMID:26248581

  3. Self-interaction-free nonlocal correlation energy functional associated with a Jastrow function

    NASA Astrophysics Data System (ADS)

    Umezawa, Naoto; Austin, Brian; Lester, William A., Jr.

    2010-03-01

    We propose a self-interaction-free nonlocal correlation energy functional based on the transcorrelated method [1]. An effective Hamiltonian, Heff=1F H F, is derived from a similarity transformation with respect to a `Jastrow' correlation factor, F. The total energy is given by the expectation value of Heff with respect to a single Slater determinant. If a two-body Jastrow function is adopted, the resulting method resembles a Kohn-Sham density functional theory in which the correlation energy functional consists of two- and three-body interactions [2]. To simplify our calculations, we exclude the three-body terms and instead multiply the two-body term by an adjustable parameter that ensures convergence of the correlation energy to the exact limit for the homogeneous electron gas. The computational cost of the proposed method is comparable to the Hartree-Fock method. Moreover, the present correlation functional does not include self-interaction terms. The performance of this functional for various atoms and molecules will be presented. [1]S. F. Boys and N. C. Handy, Proc. Roy. Soc. A, 309, 209; 310, 43; 310, 63; 311, 309 (1969). [2] N. Umezawa and T. Chikyow, Phys. Rev. A 73, 062116 (2006).

  4. Analysis of spectra using correlation functions

    NASA Technical Reports Server (NTRS)

    Beer, Reinhard; Norton, Robert H.

    1988-01-01

    A novel method is presented for the quantitative analysis of spectra based on the properties of the cross correlation between a real spectrum and either a numerical synthesis or laboratory simulation. A new goodness-of-fit criterion called the heteromorphic coefficient H is proposed that has the property of being zero when a fit is achieved and varying smoothly through zero as the iteration proceeds, providing a powerful tool for automatic or near-automatic analysis. It is also shown that H can be rendered substantially noise-immune, permitting the analysis of very weak spectra well below the apparent noise level and, as a byproduct, providing Doppler shift and radial velocity information with excellent precision. The technique is in regular use in the Atmospheric Trace Molecule Spectroscopy (ATMOS) project and operates in an interactive, realtime computing environment with turn-around times of a few seconds or less.

  5. Understanding GRETINA using angular correlation method

    NASA Astrophysics Data System (ADS)

    Austin, Madeline

    2015-10-01

    The ability to trace the path of gamma rays through germanium is not only necessary for taking full advantage of GRETINA but also a promising possibility for homeland security defense against nuclear threats. This research tested the current tracking algorithm using the angular correlation method by comparing results from raw and tracked data to the theoretical model for Co-60. It was found that the current tracking method is unsuccessful in reproducing angular correlation. Variations to the tracking algorithm were made in the FM value, tracking angle, number of angles of separation observed, and window of coincidence in attempt to improve correlation results. From these variations it was observed that having a larger FM improved results, reducing the number of observational angles worsened correlation, and that overall larger tracking angles improved with larger windows of coincidence and vice-verse. Future research would be to refine the angle of measurement for raw data and to explore the possibility of an energy dependence by testing other elements. This work is supported by the United States Department of Energy, Office of Science, under Contract Number DE-AC02-06CH11357

  6. Charmonium correlators and spectral functions at finite temperature

    SciTech Connect

    Ding,H.T.; Kaczmarek, O.; Karsch, F.; Satz, H.

    2008-09-01

    We present an operational approach to address the in-medium behavior of charmonium and analyze the reliability of maximum entropy method (MEM). We study the dependences of the ratio of correlators to the reconstructed one and the free one on the resonance's width and the continuum's threshold. Furthermore, we discuss the issue of the default model dependence of the spectral function obtained from MEM.

  7. Correlation between physical function, cognitive function, and health-related quality of life in elderly persons

    PubMed Central

    Kim, DeokJu

    2016-01-01

    [Purpose] This study aimed to assess the quality of life of elderly people related to physical function, cognitive function, and health, and devised methods to enhance their health-related quality of life. [Subjects and Methods] This study was conducted from November 2014 to January 2015 in 140 people over 65 registered at welfare centers. Those with a functional psychological disorder or difficulty communicating were excluded. Data were collected for physical function, cognitive function, and health-related quality of life (HRQOL) using an assessment tool and questionnaire for healthy elderly people over 65. Physical function was measured using muscle strength muscle endurance, reaction time, and balance. [Results] Correlations were observed between cognitive function and endurance, reaction time, and balance. Physical HRQOL showed correlations with all domains of physical function; mental HRQOL showed correlations with all items of physical function except muscle strength. Among factors that influence HRQOL, all items except educational background were significant variables. Educational background had no influence on HRQOL. [Conclusion] Interventions will correct factors with a negative influence on HRQOL, utilizing regular checks on physical, cognitive, and other functions of elderly people, with early detection and intervention to enhance HRQOL. Cognitive intervention related to physical and other functions will be applied. PMID:27390430

  8. Bringing the cross-correlation method up to date

    NASA Technical Reports Server (NTRS)

    Statler, Thomas

    1995-01-01

    The cross-correlation (XC) method of Tonry & Davis (1979, AJ, 84, 1511) is generalized to arbitrary parametrized line profiles. In the new algorithm the correlation function itself, rather than the observed galaxy spectrum, is fitted by the model line profile: this removes much of the complication in the error analysis caused by template mismatch. Like the Fourier correlation quotient (FCQ) method of Bender (1990, A&A, 229, 441), the inferred line profiles are, up to a normalization constant, independent of template mismatch as long as there are no blended lines. The standard reduced chi(exp 2) is a good measure of the fit of the inferred velocity distribution, largely decoupled from the fit of the spectral template. The updated XC method performs as well as other recently developed methods, with the added virtue of conceptual simplicity.

  9. The examinations of microorganisms by correlation optics method

    NASA Astrophysics Data System (ADS)

    Bilyi, Olexander I.

    2004-06-01

    In report described methods of correlation optics, which are based on the analysis of intensity changes of quasielastic light scattering by micro-organisms and allow the type of correlation function to obtain information about the size of dispersive particles. The principle of new optical method of verification is described. In this method the gauging of intensity of an indirect illumination is carried out by static spectroscopy and processing of observed data by a method of correlation spectroscopy. The given mode of gauging allows measuring allocation of micro-organisms in size interval of 0.1 - 10.0 microns. In the report results of examinations of cultures Pseudomonas aeruginosa, Escherichia coli, Micrococcus lutteus, Lamprocystis and Triocapsa bacteriachlorofil are considered.

  10. A partitioned correlation function interaction approach for describing electron correlation in atoms

    NASA Astrophysics Data System (ADS)

    Verdebout, S.; Rynkun, P.; Jönsson, P.; Gaigalas, G.; Froese Fischer, C.; Godefroid, M.

    2013-04-01

    The traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core-valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large computer systems. We show that it is possible to relax the orthonormality restriction on the orbital basis and break down the originally very large calculations into a series of smaller calculations that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The expansion coefficients of the PCFs are determined from a low dimensional generalized eigenvalue problem. The interaction and overlap matrices are computed using a biorthonormal transformation technique (Verdebout et al 2010 J. Phys. B: At. Mol. Phys. 43 074017). The new method, called partitioned correlation function interaction (PCFI), converges rapidly with respect to the orbital basis and gives total energies that are lower than the ones from ordinary MCHF and CI calculations. The PCFI method is also very flexible when it comes to targeting different electron correlation effects. Focusing our attention on neutral lithium, we show that by dedicating a PCF to the single excitations from the core, spin- and orbital-polarization effects can be captured very efficiently, leading to highly improved convergence patterns for hyperfine parameters compared with MCHF calculations based on a single orthogonal radial orbital basis. By collecting separately optimized PCFs to correct the MR

  11. Nonlocal density-functional description constructed from a correlated many-body wave function

    NASA Astrophysics Data System (ADS)

    Umezawa, Naoto; Tsuneyuki, Shinji

    2004-03-01

    We suggest a new approach to the nonlocal density-functional theory. In our method, the nonlocal correlation functional is derived from a correlated many-body wave function using the transcorrelated similarity transformation [1,2]. Our formalism is rigorous in principle if the v-representable density is assumed. In practice, Jastrow-Slater-type wave function is adopted and the correlation functional consists of many-body interactions originated from the Jastrow factor. Instead of struggling with these higher order interactions, we retain only 2-body interactions multiplying an adjusting parameter so that it can reproduce the exact correlation energy for the homogeneous electron gas. Therefore, the computational cost is comparable to the exact exchange method. Moreover, parameters in the Jastrow factor are determined by the two conditions: the cusp conditions and the random-phase approximation without empirical fitting. We found that our correlation functional gives fairly good results for small atoms and ions (He, Li^+, Be^2+, Li, and Be). [1]S. F. Boys and N. C. Handy, Proc. Roy. Soc. A, 309, 209; 310, 43; 310, 63; 311, 309. [2] N. Umezawa and S. Tsuneyuki, J. Chem. Phys. 119, 10015 (2003).

  12. Model updating using correlation analysis of strain frequency response function

    NASA Astrophysics Data System (ADS)

    Guo, Ning; Yang, Zhichun; Jia, You; Wang, Le

    2016-03-01

    A method is proposed to modify the structural parameters of a dynamic finite element (FE) model by using the correlation analysis for strain frequency response function (SFRF). Sensitivity analysis of correlation coefficients is used to establish the linear algebraic equations for model updating. In order to improve the accuracy of updated model, the regularization technique is used to solve the ill-posed problem in model updating procedure. Finally, a numerical study and a model updating experiment are performed to verify the feasibility and robustness of the proposed method. The results show that the updated SFRFs and experimental SFRFs agree well, especially in resonance regions. Meanwhile, the proposed method has good robustness to noise ability and remains good feasibility even the number of measurement locations reduced significantly.

  13. Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides

    NASA Astrophysics Data System (ADS)

    Tran, Fabien; Blaha, Peter; Schwarz, Karlheinz; Novák, Pavel

    2006-10-01

    For the treatment of strongly correlated electrons, the corresponding Hartree-Fock exchange energy is used instead of the local density approximation (LDA) or generalized gradient approximation (GGA) functional, as suggested recently [P. Novák , Phys. Status Solidi B 243, 563 (2006)]. If this is done only inside the atomic spheres, using an augmented plane wave scheme, a significant simplification and reduction of computational cost is achieved with respect to the usual but costly implementation of the Hartree-Fock formalism in solids. Starting from this, we construct exchange-correlation energy functionals of the hybrid form like B3PW91, PBE0, etc. These functionals are tested on the transition-metal monoxides MnO, FeO, CoO, and NiO, and the results are compared with the LDA, GGA, LDA+U , and experimental ones. The results show that the proposed method, which does not contain any system-dependent input parameter, gives results comparable or superior to the ones obtained with LDA+U which is designed to improve significantly over the LDA and GGA results for systems containing strongly correlated electrons. The computational efficiency, similar to the LDA+U one, and accuracy of the proposed method show that it represents a very good alternative to LDA+U .

  14. Correlation of Thyroid Functions with Severity and Outcome of Pregnancy

    PubMed Central

    Kharb, S; Sardana, D; Nanda, S

    2013-01-01

    Background: During normal pregnancy, changes in thyroid function are well documented; however, information regarding thyroid function in preeclampsia is scanty. Aim: The present study was planned to study thyroid hormones in mild and severe preeclamptic women and normotensive women and correlate them with outcome of pregnancy. Subject and Methods: Thyroid hormones were analyzed in mild (n = 50) and severe (n = 50) cases of preeclamptic women and normotensive women (n = 100). Results: Thyroid-stimulating hormone (TSH) and TT4 levels were higher in mild preeclampsia as compared with severe preeclampsia (P < 0.001 and P < 0.01, respectively). TT3 levels were lower in preeclampsia (more so in severe preeclamptics as compared with normotensive pregnant and non-pregnant women). Preeclamptic with raised TSH levels had significantly higher mean arterial blood pressure and low birth weight (BW). A negative correlation was observed between BW and TSH levels (r = 0.296, P < 0.001) and BW and TT4 levels. A positive correlation was observed between BW and TT3 levels. Conclusion: These findings indicate that there is a state of biochemical hypothyroidism that correlates with severity of preeclampsia and influences obstetric outcome in these women. Identification of thyroid hormone in pregnancy might be of help in predicting occurrence of preeclampsia. PMID:23634328

  15. Emphasizing the exchange-correlation potential in functional development

    NASA Astrophysics Data System (ADS)

    Menconi, Giuseppina; Wilson, Philip J.; Tozer, David J.

    2001-03-01

    Exchange-correlation functionals are determined by constraining the potentials of flexible functional forms to be as parallel as possible to asymptotically vanishing ab initio exchange-correlation potentials. No thermochemical or gradient information is explicitly included in the fitting procedure. A range of spatial weightings is considered and the functionals are assessed by comparing with experiment and with the HCTH functional [J. Chem. Phys. 109, 6264 (1998)], which was determined by fitting to both potentials and to thermochemical and gradient data. Optimal thermochemistry, structures, and polarizabilities are simultaneously achieved by emphasizing an intermediate spatial region in the fit; an optimal functional is presented. The thermochemistry of this functional is less accurate than HCTH, although the structures of the fitting molecules are significantly improved. The mean absolute bond length error for 40 of the fitting molecules is 0.006 Å, a factor of 2 improvement over HCTH. The bond lengths of 16 diatomic radicals absent from the fitting data are also improved. For the difficult molecules FOOF, FNO2, O3, FO2, Cr(CO)6, and Ni(CO)4, the results are variable. The new functional improves the polarizabilities of 14 small molecules, compared to HCTH. It also improves electronic excitation energies to Rydberg states of N2, H2CO, and C6H6, although the errors remain significant, reflecting the incorrect asymptotic potential. To obtain optimal nuclear shielding constants, it is necessary to emphasize regions closer to the nuclei; a second functional is presented which gives improved shieldings compared to HCTH. By considering the dominant occupied-virtual excitation contributions to the paramagnetic shieldings in CO and H2O, analogies are drawn between our results and those of a recently proposed method for improving density functional shielding constants.

  16. Density Functional Model for Nondynamic and Strong Correlation.

    PubMed

    Kong, Jing; Proynov, Emil

    2016-01-12

    A single-term density functional model for the left-right nondynamic/strong electron correlation is presented based on single-determinant Kohn-Sham density functional theory. It is derived from modeling the adiabatic connection for kinetic correlation energy based on physical arguments, with the correlation potential energy based on the Becke'13 model ( Becke, A.D. J. Chem. Phys . 2013 , 138 , 074109 ). This functional satisfies some known scaling relationships for correlation functionals. The fractional spin error is further reduced substantially with a new density-functional correction. Preliminary tests with self-consistent-field implementation show that the model, with only three empirical parameters, recovers the majority of left-right nondynamic/strong correlation upon bond dissociation and performs reasonably well for atomization energies and singlet-triplet energy splittings. This study also demonstrates the feasibility of developing DFT functionals for nondynamic and strong correlation within the single-determinant KS scheme. PMID:26636190

  17. Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals.

    PubMed

    Śmiga, Szymon; Fabiano, Eduardo; Laricchia, Savio; Constantin, Lucian A; Della Sala, Fabio

    2015-04-21

    We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded molecular systems. Meta-GGA functionals depend on the Kohn-Sham kinetic energy density (KED), which is not known as an explicit functional of the density. Therefore, they cannot be directly applied in subsystem DFT calculations. We propose a Laplacian-level approximation to the KED which overcomes this limitation and provides a simple and accurate way to apply meta-GGA exchange-correlation functionals in subsystem DFT calculations. The so obtained density and energy errors, with respect to the corresponding supermolecular calculations, are comparable with conventional approaches, depending almost exclusively on the approximations in the non-additive kinetic embedding term. An embedding energy error decomposition explains the accuracy of our method. PMID:25903880

  18. Total energy equation leading to exchange-correlation functional

    NASA Astrophysics Data System (ADS)

    Liu, Feng; Wang, Tzu-Chiang

    2015-05-01

    By solving the total energy equation, we obtain the formula of exchange-correlation functional for the first time. This functional is usually determined by fitting experimental data or the numerical results of models. In the uniform electron gas limit, our exchange-correlation functional can exactly reproduce the results of Perdew-Zunger parameterization from the jellium model. By making use of a particular solution, our exchange-correlation functional could take into account the case of non-uniform electron density, and its validity can be confirmed through comparisons of the band structure, equilibrium lattice constant, and bulk modulus of aluminum and silicon. The absence of mechanical prescriptions for the systematic improvement of exchange-correlation functional hinders further development of density-functional theory (DFT), and the formula of exchange-correlation functional given in this study might provide a new perspective to help DFT out of this awkward situation.

  19. Nonlocal exchange correlation in screened-exchange densityfunctional methods

    SciTech Connect

    Lee, Byounghak; Wang, Lin-Wang; Spataru, Catalin D.; Louie,Steven G.

    2007-04-22

    We present a systematic study on the exchange-correlationeffects in screened-exchange local density functional method. Toinvestigate the effects of the screened-exchange potential in the bandgap correction, we have compared the exchange-correlation potential termin the sX-LDA formalism with the self-energy term in the GWapproximation. It is found that the band gap correction of the sX-LDAmethod primarily comes from the downshift of valence band states,resulting from the enhancement of bonding and the increase of ionizationenergy. The band gap correction in the GW method, on the contrary, comesin large part from the increase of theconduction band energies. We alsostudied the effects of the screened-exchange potential in the totalenergy by investigating the exchange-correlation hole in comparison withquantum Monte Carlo calculations. When the Thomas-Fermi screening isused, the sX-LDA method overestimates (underestimates) theexchange-correlation hole in short (long) range. From theexchange-correlation energy analysis we found that the LDA method yieldsbetter absolute total energy than sX-LDA method.

  20. Brain structure and function correlates of cognitive subtypes in schizophrenia.

    PubMed

    Geisler, Daniel; Walton, Esther; Naylor, Melissa; Roessner, Veit; Lim, Kelvin O; Charles Schulz, S; Gollub, Randy L; Calhoun, Vince D; Sponheim, Scott R; Ehrlich, Stefan

    2015-10-30

    Stable neuropsychological deficits may provide a reliable basis for identifying etiological subtypes of schizophrenia. The aim of this study was to identify clusters of individuals with schizophrenia based on dimensions of neuropsychological performance, and to characterize their neural correlates. We acquired neuropsychological data as well as structural and functional magnetic resonance imaging from 129 patients with schizophrenia and 165 healthy controls. We derived eight cognitive dimensions and subsequently applied a cluster analysis to identify possible schizophrenia subtypes. Analyses suggested the following four cognitive clusters of schizophrenia: (1) Diminished Verbal Fluency, (2) Diminished Verbal Memory and Poor Motor Control, (3) Diminished Face Memory and Slowed Processing, and (4) Diminished Intellectual Function. The clusters were characterized by a specific pattern of structural brain changes in areas such as Wernicke's area, lingual gyrus and occipital face area, and hippocampus as well as differences in working memory-elicited neural activity in several fronto-parietal brain regions. Separable measures of cognitive function appear to provide a method for deriving cognitive subtypes meaningfully related to brain structure and function. Because the present study identified brain-based neural correlates of the cognitive clusters, the proposed groups of individuals with schizophrenia have some external validity. PMID:26341950

  1. The Eulerian time correlation function from direct simulation data

    NASA Astrophysics Data System (ADS)

    Rubinstein, Robert; He, Guowei

    2001-11-01

    The Eulerian time correlation function in homogeneous isotropic turbulence is obtained from direct numerical simulation. We develop curvefits of this function using a producure suggested by Boon and Yip (Molecular Hydrodynamics), which develops a continued fraction expansion of the Laplace transform of the time correlation function. Results of different two-pole expressions are compared with the results of the simulations. Good agreement using one such expression is obtained. The curvefit is developed both for the DNS dataset and for the time correlation function computed from LES. The dynamic meaning of the time correlation function in turbulence is compared to the role of the time correlation function in molecular hydrodynamics, where it is associated with the hydrodynamic modes of the fluid.

  2. Spontaneous symmetry breaking in correlated wave functions

    NASA Astrophysics Data System (ADS)

    Kaneko, Ryui; Tocchio, Luca F.; Valentí, Roser; Becca, Federico; Gros, Claudius

    2016-03-01

    We show that Jastrow-Slater wave functions, in which a density-density Jastrow factor is applied onto an uncorrelated fermionic state, may possess long-range order even when all symmetries are preserved in the wave function. This fact is mainly related to the presence of a sufficiently strong Jastrow term (also including the case of full Gutzwiller projection, suitable for describing spin models). Selected examples are reported, including the spawning of Néel order and dimerization in spin systems, and the stabilization of charge and orbital order in itinerant electronic systems.

  3. Analog computation of auto and cross-correlation functions

    NASA Technical Reports Server (NTRS)

    1974-01-01

    For analysis of the data obtained from the cross beam systems it was deemed desirable to compute the auto- and cross-correlation functions by both digital and analog methods to provide a cross-check of the analysis methods and an indication as to which of the two methods would be most suitable for routine use in the analysis of such data. It is the purpose of this appendix to provide a concise description of the equipment and procedures used for the electronic analog analysis of the cross beam data. A block diagram showing the signal processing and computation set-up used for most of the analog data analysis is provided. The data obtained at the field test sites were recorded on magnetic tape using wide-band FM recording techniques. The data as recorded were band-pass filtered by electronic signal processing in the data acquisition systems.

  4. Functional brain correlates of heterosexual paedophilia.

    PubMed

    Schiffer, Boris; Paul, Thomas; Gizewski, Elke; Forsting, Michael; Leygraf, Norbert; Schedlowski, Manfred; Kruger, Tillmann H C

    2008-05-15

    Although the neuronal mechanisms underlying normal sexual motivation and function have recently been examined, the alterations in brain function in deviant sexual behaviours such as paedophilia are largely unknown. The objective of this study was to identify paedophilia-specific functional networks implicated in sexual arousal. Therefore a consecutive sample of eight paedophile forensic inpatients, exclusively attracted to females, and 12 healthy age-matched heterosexual control participants from a comparable socioeconomic stratum participated in a visual sexual stimulation procedure during functional magnetic resonance imaging. The visual stimuli were sexually stimulating photographs and emotionally neutral photographs. Immediately after the imaging session subjective responses pertaining to sexual desire were recorded. Principally, the brain response of heterosexual paedophiles to heteropaedophilic stimuli was comparable to that of heterosexual males to heterosexual stimuli, including different limbic structures (amygdala, cingulate gyrus, and hippocampus), the substantia nigra, caudate nucleus, as well as the anterior cingulate cortex, different thalamic nuclei, and associative cortices. However, responses to visual sexual stimulation were found in the orbitofrontal cortex in healthy heterosexual males, but not in paedophiles, in whom abnormal activity in the dorsolateral prefrontal cortex was observed. Thus, in line with clinical observations and neuropsychological studies, it seems that central processing of sexual stimuli in heterosexual paedophiles may be altered by a disturbance in the prefrontal networks, which, as has already been hypothesized, may be associated with stimulus-controlled behaviours, such as sexual compulsive behaviours. Moreover, these findings may suggest a dysfunction (in the functional and effective connectivity) at the cognitive stage of sexual arousal processing. PMID:18358744

  5. [Streptokinase: correlation between different methods of biological evaluation].

    PubMed

    Oliva, L M; Guagliardo, M V; Albertengo, M E

    1998-06-01

    A study was carried out to establish an appropriate method for streptokinase (SK) potency determination (biological assay) in order to fulfil the main function of the Instituto Nacional de Medicamentos respecting products marketed in Argentina. The potency of different commercial samples of SK was determined against the International Standard, and three internationally accepted methods were used for this purpose: fibrin plate, clot lysis and chromogenic method. The analysis of results suggests that the fibrin plate method is the least precise and reproducible. The clot lysis and chromogenic methods demonstrated great precision and reproducibility, giving a correlation coefficient of 0.99. It is concluded that both of these methods are best suited to determine potency of SK commercial products. PMID:9741232

  6. Generalized -deformed correlation functions as spectral functions of hyperbolic geometry

    NASA Astrophysics Data System (ADS)

    Bonora, L.; Bytsenko, A. A.; Guimarães, M. E. X.

    2014-08-01

    We analyze the role of vertex operator algebra and 2d amplitudes from the point of view of the representation theory of infinite-dimensional Lie algebras, MacMahon and Ruelle functions. By definition p-dimensional MacMahon function, with , is the generating function of p-dimensional partitions of integers. These functions can be represented as amplitudes of a two-dimensional c = 1 CFT, and, as such, they can be generalized to . With some abuse of language we call the latter amplitudes generalized MacMahon functions. In this paper we show that generalized p-dimensional MacMahon functions can be rewritten in terms of Ruelle spectral functions, whose spectrum is encoded in the Patterson-Selberg function of three-dimensional hyperbolic geometry.

  7. A Representation for Fermionic Correlation Functions

    NASA Astrophysics Data System (ADS)

    Feldman, Joel; Knörrer, Horst; Trubowitz, Eugene

    Let dμS(a) be a Gaussian measure on the finitely generated Grassmann algebra A. Given an even W(a)∈A, we construct an operator R on A such that for all f(a)∈A. This representation of the Schwinger functional iteratively builds up Feynman graphs by successively appending lines farther and farther from f. It allows the Pauli exclusion principle to be implemented quantitatively by a simple application of Gram's inequality.

  8. Analytical correlation functions for motion through diffusivity landscapes.

    PubMed

    Roosen-Runge, Felix; Bicout, Dominique J; Barrat, Jean-Louis

    2016-05-28

    Diffusion of a particle through an energy and diffusivity landscape is a very general phenomenon in numerous systems of soft and condensed matter. On the one hand, theoretical frameworks such as Langevin and Fokker-Planck equations present valuable accounts to understand these motions in great detail, and numerous studies have exploited these approaches. On the other hand, analytical solutions for correlation functions, as, e.g., desired by experimentalists for data fitting, are only available for special cases. We explore the possibility to use different theoretical methods in the specific picture of time-dependent switching between diffusive states to derive analytical functions that allow to link experimental and simulation results to theoretical calculations. In particular, we present a closed formula for diffusion switching between two states, as well as a general recipe of how to generalize the formula to multiple states. PMID:27250281

  9. Analytical correlation functions for motion through diffusivity landscapes

    NASA Astrophysics Data System (ADS)

    Roosen-Runge, Felix; Bicout, Dominique J.; Barrat, Jean-Louis

    2016-05-01

    Diffusion of a particle through an energy and diffusivity landscape is a very general phenomenon in numerous systems of soft and condensed matter. On the one hand, theoretical frameworks such as Langevin and Fokker-Planck equations present valuable accounts to understand these motions in great detail, and numerous studies have exploited these approaches. On the other hand, analytical solutions for correlation functions, as, e.g., desired by experimentalists for data fitting, are only available for special cases. We explore the possibility to use different theoretical methods in the specific picture of time-dependent switching between diffusive states to derive analytical functions that allow to link experimental and simulation results to theoretical calculations. In particular, we present a closed formula for diffusion switching between two states, as well as a general recipe of how to generalize the formula to multiple states.

  10. Interpolation method for pair correlations in classical crystals.

    PubMed

    Yurchenko, Stanislav O; Kryuchkov, Nikita P; Ivlev, Alexei V

    2016-06-15

    Effects of anharmonicity on the pair correlation function of classical crystals are studied. The recently proposed shortest-graph approach using the Gaussian representation of the individual correlation peaks (the peak width is determined by the length of the shortest graph connecting a given pair of particles) is further improved, to account for anharmonic corrections due to finite temperatures and hard-sphere-like interactions. Two major effects are identified, leading to a modification of the correlation peaks at large or short distances: (i) the peaks at large distances, well described by Gaussians, should be calculated from the finite-temperature phonon spectra; (ii) at short distances, the correlation peaks deviate significantly from the Gaussian form due to the lattice discreteness. We propose the analytical interpolation method, based on the shortest-graph approach, which includes both effects. By employing the molecular dynamics simulations, the accuracy of the method is verified for three- and two-dimensional crystals with the Yukawa, inverse-power-law, and pseudo-hard-sphere pair interactions. The capabilities of the method are demonstrated by calculating the phase diagram of a three-dimensional Yukawa system. PMID:27157408

  11. Interpolation method for pair correlations in classical crystals

    NASA Astrophysics Data System (ADS)

    Yurchenko, Stanislav O.; Kryuchkov, Nikita P.; Ivlev, Alexei V.

    2016-06-01

    Effects of anharmonicity on the pair correlation function of classical crystals are studied. The recently proposed shortest-graph approach using the Gaussian representation of the individual correlation peaks (the peak width is determined by the length of the shortest graph connecting a given pair of particles) is further improved, to account for anharmonic corrections due to finite temperatures and hard-sphere-like interactions. Two major effects are identified, leading to a modification of the correlation peaks at large or short distances: (i) the peaks at large distances, well described by Gaussians, should be calculated from the finite-temperature phonon spectra; (ii) at short distances, the correlation peaks deviate significantly from the Gaussian form due to the lattice discreteness. We propose the analytical interpolation method, based on the shortest-graph approach, which includes both effects. By employing the molecular dynamics simulations, the accuracy of the method is verified for three- and two-dimensional crystals with the Yukawa, inverse-power-law, and pseudo-hard-sphere pair interactions. The capabilities of the method are demonstrated by calculating the phase diagram of a three-dimensional Yukawa system.

  12. Constructing a bivariate distribution function with given marginals and correlation: application to the galaxy luminosity function

    NASA Astrophysics Data System (ADS)

    Takeuchi, Tsutomu T.

    2010-08-01

    We provide an analytic method to construct a bivariate distribution function (DF) with given marginal distributions and correlation coefficient. We introduce a convenient mathematical tool, called a copula, to connect two DFs with any prescribed dependence structure. If the correlation of two variables is weak (Pearson's correlation coefficient |ρ| < 1/3), the Farlie-Gumbel-Morgenstern (FGM) copula provides an intuitive and natural way to construct such a bivariate DF. When the linear correlation is stronger, the FGM copula cannot work anymore. In this case, we propose using a Gaussian copula, which connects two given marginals and is directly related to the linear correlation coefficient between two variables. Using the copulas, we construct the bivariate luminosity function (BLF) and discuss its statistical properties. We focus especially on the far-infrared-far-ulatraviolet (FUV-FIR) BLF, since these two wavelength regions are related to star-formation (SF) activity. Though both the FUV and FIR are related to SF activity, the univariate LFs have a very different functional form: the former is well described by the Schechter function whilst the latter has a much more extended power-law-like luminous end. We construct the FUV-FIR BLFs using the FGM and Gaussian copulas with different strengths of correlation, and examine their statistical properties. We then discuss some further possible applications of the BLF: the problem of a multiband flux-limited sample selection, the construction of the star-formation rate (SFR) function, and the construction of the stellar mass of galaxies (M*)-specific SFR (SFR/M*) relation. The copulas turn out to be a very useful tool to investigate all these issues, especially for including complicated selection effects.

  13. 42 CFR 476.86 - Correlation of Title XI functions with Title XVIII functions.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 42 Public Health 4 2011-10-01 2011-10-01 false Correlation of Title XI functions with Title XVIII functions. 476.86 Section 476.86 Public Health CENTERS FOR MEDICARE & MEDICAID SERVICES, DEPARTMENT OF...) Qio Review Functions § 476.86 Correlation of Title XI functions with Title XVIII functions....

  14. 42 CFR 476.86 - Correlation of Title XI functions with Title XVIII functions.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 42 Public Health 4 2010-10-01 2010-10-01 false Correlation of Title XI functions with Title XVIII functions. 476.86 Section 476.86 Public Health CENTERS FOR MEDICARE & MEDICAID SERVICES, DEPARTMENT OF...) Qio Review Functions § 476.86 Correlation of Title XI functions with Title XVIII functions....

  15. Pain threshold correlates with functional scores in osteoarthritis patients

    PubMed Central

    Kuni, Benita; Wang, Haili; Rickert, Markus; Ewerbeck, Volker; Schiltenwolf, Marcus

    2015-01-01

    Background and purpose Pain sensitization may be one of the reasons for persistent pain after technically successful joint replacement. We analyzed how pain sensitization, as measured by quantitative sensory testing, relates preoperatively to joint function in patients with osteoarthritis (OA) scheduled for joint replacement. Patients and methods We included 50 patients with knee OA and 49 with hip OA who were scheduled for joint replacement, and 15 control participants. Hip/knee scores, thermal and pressure detection, and pain thresholds were examined. Results Median pressure pain thresholds were lower in patients than in control subjects: 4.0 (range: 0–10) vs. 7.8 (4–10) (p = 0.003) for the affected knee; 4.5 (2–10) vs. 6.8 (4–10) (p = 0.03) for the affected hip. Lower pressure pain threshold values were found at the affected joint in 26 of the 50 patients with knee OA and in 17 of the 49 patients with hip OA. The American Knee Society score 1 and 2, the Oxford knee score, and functional questionnaire of Hannover for osteoarthritis score correlated with the pressure pain thresholds in patients with knee OA. Also, Harris hip score and the functional questionnaire of Hannover for osteoarthritis score correlated with the cold detection threshold in patients with hip OA. Interpretation Quantitative sensory testing appeared to identify patients with sensory changes indicative of mechanisms of central sensitization. These patients may require additional pain treatment in order to profit fully from surgery. There were correlations between the clinical scores and the level of sensitization. PMID:25323797

  16. Understanding volatility correlation behavior with a magnitude cross-correlation function

    NASA Astrophysics Data System (ADS)

    Jun, Woo Cheol; Oh, Gabjin; Kim, Seunghwan

    2006-06-01

    We propose an approach for analyzing the basic relation between correlation properties of the original signal and its magnitude fluctuations by decomposing the original signal into its positive and negative fluctuation components. We use this relation to understand the following phenomenon found in many naturally occurring time series: the magnitude of the signal exhibits long-range correlation, whereas the original signal is short-range correlated. The applications of our approach to heart rate variability signals and high-frequency foreign exchange rates reveal that the difference between the correlation properties of the original signal and its magnitude fluctuations is induced by the time organization structure of the correlation function between the magnitude fluctuations of positive and negative components. We show that this correlation function can be described well by a stretched-exponential function and is related to the nonlinearity and the multifractal structure of the signals.

  17. Two-point correlation function of cosmic-string loops

    NASA Technical Reports Server (NTRS)

    Bennett, David P.; Bouchet, Francois R.

    1989-01-01

    The two-point correlations of cosmic-string loops are studied with numerical simulations of the evolution of a cosmic-string network in an expanding universe. It is found that the initial positions of loops that are chopped off the network have a correlation function that is quite similar to the highest estimates of the Abell-cluster correlation function, but these correlations are rapidly washed out by the motion of the loops. The implications for the cosmic-string galaxy-formation scenario are briefly discussed.

  18. Dental microwear. Morphological, functional and phylogenetic correlations.

    PubMed

    Villa, G; Giacobini, G

    1998-01-01

    Dental wear, at first considered a pathological condition, is now regarded as a physiological mechanism of teeth adaptation to continuous masticatory stresses. Excessive wear is limited by characteristic structural adaptations of dental hard tissues showing a phylogenetic trend and specialisation. Enamel is the main tissue subjected to wear; however, advanced enamel wear exposes increasingly large areas of dentine. Enamel hardness and anisotropy are the major factors contrasting wear and microfractures. Anisotropy is mainly related to the different orientation of prism bundles (and of hydroxiapatite cristals). Enamel wear development is also related to differences in microhardness, density, mineral composition and protein distribution. Masticatory loads distributed along the enamel-dentine junction uniformly disperse in the underlying dentine. In spite of its structural characteristics, dentine is relatively isotropic by the functional point of view. Even if its lower hardness opposes less efficaciously to wear, its biomechanical characteristics successfully contrast microfractures. The study of microwear (namely the microscopic analysis of worn dental surfaces) can be made both on original surfaces and on high definition silicone-resin replicas. Scanning electron microscope observations allow identification of surface damage (microtraces) produced by different physical and chemical agents. Microwear analysis may provide indications about alimentary and non alimentary habits, masticatory biomechanics and pathological situations (e.g., bruxism). PMID:9766174

  19. Correlation functions of one-dimensional Bose-Fermi mixtures

    SciTech Connect

    Frahm, Holger; Palacios, Guillaume

    2005-12-15

    We calculate the asymptotic behavior of correlators as a function of the microscopic parameters for an integrable Bose-Fermi mixture with repulsive interaction in one dimension. For two cases, namely polarized and unpolarized fermions the singularities of the momentum distribution functions are characterized as a function of the coupling constant and the relative density of bosons.

  20. Correlating Function and Imaging Measures of the Medial Longitudinal Fasciculus

    PubMed Central

    Sakaie, Ken; Takahashi, Masaya; Remington, Gina; Wang, Xiaofeng; Conger, Amy; Conger, Darrel; Dimitrov, Ivan; Jones, Stephen; Frohman, Ashley; Frohman, Teresa; Sagiyama, Koji; Togao, Osamu

    2016-01-01

    Objective To test the validity of diffusion tensor imaging (DTI) measures of tissue injury by examining such measures in a white matter structure with well-defined function, the medial longitudinal fasciculus (MLF). Injury to the MLF underlies internuclear ophthalmoparesis (INO). Methods 40 MS patients with chronic INO and 15 healthy controls were examined under an IRB-approved protocol. Tissue integrity of the MLF was characterized by DTI parameters: longitudinal diffusivity (LD), transverse diffusivity (TD), mean diffusivity (MD) and fractional anisotropy (FA). Severity of INO was quantified by infrared oculography to measure versional disconjugacy index (VDI). Results LD was significantly lower in patients than in controls in the medulla-pons region of the MLF (p < 0.03). FA was also lower in patients in the same region (p < 0.0004). LD of the medulla-pons region correlated with VDI (R = -0.28, p < 0.05) as did FA in the midbrain section (R = 0.31, p < 0.02). Conclusions This study demonstrates that DTI measures of brain tissue injury can detect injury to a functionally relevant white matter pathway, and that such measures correlate with clinically accepted evaluation indices for INO. The results validate DTI as a useful imaging measure of tissue integrity. PMID:26800522

  1. A cumulant functional for static and dynamic correlation.

    PubMed

    Hollett, Joshua W; Hosseini, Hessam; Menzies, Cameron

    2016-08-28

    A functional for the cumulant energy is introduced. The functional is composed of a pair-correction and static and dynamic correlation energy components. The pair-correction and static correlation energies are functionals of the natural orbitals and the occupancy transferred between near-degenerate orbital pairs, rather than the orbital occupancies themselves. The dynamic correlation energy is a functional of the statically correlated on-top two-electron density. The on-top density functional used in this study is the well-known Colle-Salvetti functional. Using the cc-pVTZ basis set, the functional effectively models the bond dissociation of H2, LiH, and N2 with equilibrium bond lengths and dissociation energies comparable to those provided by multireference second-order perturbation theory. The performance of the cumulant functional is less impressive for HF and F2, mainly due to an underestimation of the dynamic correlation energy by the Colle-Salvetti functional. PMID:27586903

  2. athena: Tree code for second-order correlation functions

    NASA Astrophysics Data System (ADS)

    Kilbinger, Martin; Bonnett, Christopher; Coupon, Jean

    2014-02-01

    athena is a 2d-tree code that estimates second-order correlation functions from input galaxy catalogues. These include shear-shear correlations (cosmic shear), position-shear (galaxy-galaxy lensing) and position-position (spatial angular correlation). Written in C, it includes a power-spectrum estimator implemented in Python; this script also calculates the aperture-mass dispersion. A test data set is available.

  3. The correlation function for density perturbations in an expanding universe. IV - The evolution of the correlation function. [galaxy distribution

    NASA Technical Reports Server (NTRS)

    Mcclelland, J.; Silk, J.

    1979-01-01

    The evolution of the two-point correlation function for the large-scale distribution of galaxies in an expanding universe is studied on the assumption that the perturbation densities lie in a Gaussian distribution centered on any given mass scale. The perturbations are evolved according to the Friedmann equation, and the correlation function for the resulting distribution of perturbations at the present epoch is calculated. It is found that: (1) the computed correlation function gives a satisfactory fit to the observed function in cosmological models with a density parameter (Omega) of approximately unity, provided that a certain free parameter is suitably adjusted; (2) the power-law slope in the nonlinear regime reflects the initial fluctuation spectrum, provided that the density profile of individual perturbations declines more rapidly than the -2.4 power of distance; and (3) both positive and negative contributions to the correlation function are predicted for cosmological models with Omega less than unity.

  4. Ergodicity test of the eddy correlation method

    NASA Astrophysics Data System (ADS)

    Chen, J.; Hu, Y.; Yu, Y.; Lü, S.

    2014-07-01

    The turbulent flux observation in the near-surface layer is a scientific issue which researchers in the fields of atmospheric science, ecology, geography science, etc. are commonly interested in. For eddy correlation measurement in the atmospheric surface layer, the ergodicity of turbulence is a basic assumption of the Monin-Obukhov (M-O) similarity theory, which is confined to steady turbulent flow and homogenous surface; this conflicts with turbulent flow under the conditions of complex terrain and unsteady, long observational period, which the study of modern turbulent flux tends to focus on. In this paper, two sets of data from the Nagqu Station of Plateau Climate and Environment (NaPlaCE) and the cooperative atmosphere-surface exchange study 1999 (CASE99) were used to analyze and verify the ergodicity of turbulence measured by the eddy covariance system. Through verification by observational data, the vortex of atmospheric turbulence, which is smaller than the scale of the atmospheric boundary layer (i.e., its spatial scale is less than 1000 m and temporal scale is shorter than 10 min) can effectively meet the conditions of the average ergodic theorem, and belong to a wide sense stationary random processes. Meanwhile, the vortex, of which the spatial scale is larger than the scale of the boundary layer, cannot meet the conditions of the average ergodic theorem, and thus it involves non-ergodic stationary random processes. Therefore, if the finite time average is used to substitute for the ensemble average to calculate the average random variable of the atmospheric turbulence, then the stationary random process of the vortex, of which spatial scale was less than 1000 m and thus below the scale of the boundary layer, was possibly captured. However, the non-ergodic random process of the vortex, of which the spatial scale was larger than that of the boundary layer, could not be completely captured. Consequently, when the finite time average was used to substitute

  5. Equilibrium time correlation functions and the dynamics of fluctuations

    SciTech Connect

    Luban, Marshall; Luscombe, James H.

    1999-12-01

    Equilibrium time correlation functions are of great importance because they probe the equilibrium dynamical response to external perturbations. We discuss the properties of time correlation functions for several systems that are simple enough to illustrate the calculational steps involved. The discussion underscores the need for avoiding language which misleadingly suggests that thermal equilibrium is associated with a quiescent or moribund state of the system. (c) 1999 American Association of Physics Teachers.

  6. ZeldovichRecon: Halo correlation function using the Zeldovich approximation

    NASA Astrophysics Data System (ADS)

    White, Martin

    2015-12-01

    ZeldovichRecon computes the halo correlation function using the Zeldovich approximation. It includes 3 variants:zelrecon.cpp, which computes the various contributions to the correlation function; zelrecon_ctypes.cpp, which is designed to be called from Python using the ctypes library; and a version which implements the "ZEFT" formalism of "A Lagrangian effective field theory" [arxiv:1506.05264] including the alpha term described in that paper.

  7. Characterization of maximally random jammed sphere packings: Voronoi correlation functions.

    PubMed

    Klatt, Michael A; Torquato, Salvatore

    2014-11-01

    We characterize the structure of maximally random jammed (MRJ) sphere packings by computing the Minkowski functionals (volume, surface area, and integrated mean curvature) of their associated Voronoi cells. The probability distribution functions of these functionals of Voronoi cells in MRJ sphere packings are qualitatively similar to those of an equilibrium hard-sphere liquid and partly even to the uncorrelated Poisson point process, implying that such local statistics are relatively structurally insensitive. This is not surprising because the Minkowski functionals of a single Voronoi cell incorporate only local information and are insensitive to global structural information. To improve upon this, we introduce descriptors that incorporate nonlocal information via the correlation functions of the Minkowski functionals of two cells at a given distance as well as certain cell-cell probability density functions. We evaluate these higher-order functions for our MRJ packings as well as equilibrium hard spheres and the Poisson point process. It is shown that these Minkowski correlation and density functions contain visibly more information than the corresponding standard pair-correlation functions. We find strong anticorrelations in the Voronoi volumes for the hyperuniform MRJ packings, consistent with previous findings for other pair correlations [A. Donev et al., Phys. Rev. Lett. 95, 090604 (2005)PRLTAO0031-900710.1103/PhysRevLett.95.090604], indicating that large-scale volume fluctuations are suppressed by accompanying large Voronoi cells with small cells, and vice versa. In contrast to the aforementioned local Voronoi statistics, the correlation functions of the Voronoi cells qualitatively distinguish the structure of MRJ sphere packings (prototypical glasses) from that of not only the Poisson point process but also the correlated equilibrium hard-sphere liquids. Moreover, while we did not find any perfect icosahedra (the locally densest possible structure in which a

  8. Recovering refractive index correlation function from measurement of tissue scattering phase function (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Rogers, Jeremy D.

    2016-03-01

    Numerous methods have been developed to quantify the light scattering properties of tissue. These properties are of interest in diagnostic and screening applications due to sensitivity to changes in tissue ultrastructure and changes associated with disease such as cancer. Tissue is considered a weak scatterer because that the mean free path is much larger than the correlation length. When this is the case, all scattering properties can be calculated from the refractive index correlation function Bn(r). Direct measurement of Bn(r) is challenging because it requires refractive index measurement at high resolution over a large tissue volume. Instead, a model is usually assumed. One particularly useful model, the Whittle-Matern function includes several realistic function types such as mass fractal and exponential. Optical scattering properties for weakly scattering media can be determined analytically from Bn(r) by applying the Rayleigh-Gans-Debye (RGD) or Born Approximation, and so measured scattering properties are used to fit parameters of the model function. Direct measurement of Bn(r) would provide confirmation that the function is a good representation of tissue or help in identifying the length scale at which changes occur. The RGD approximation relates the scattering phase function to the refractive index correlation function through a Fourier transform. This can be inverted without approximation, so goniometric measurement of the scattering can be converted to Bn(r). However, geometric constraints of the measurement of the phase function, angular resolution, and wavelength result in a band limited measurement of Bn(r). These limits are discussed and example measurements are described.

  9. The partial pair correlation functions of dense supercritical water

    NASA Astrophysics Data System (ADS)

    Tassaing, T.; Bellissent-Funel, M.-C.; Guillot, B.; Guissani, Y.

    1998-05-01

    Neutron diffraction measurements of heavy water and of two isotopic H2O/D2O mixtures at supercritical state (T = 380 °C and ρD2O = 0.73 g/cm3) are presented. In combining the set of neutron diffraction data with previous X-rays measurements of Yamanaka et al. (J. Chem. Phys., 101 (1994) 9830), it has been possible by using a Monte Carlo method to reach the partial pair correlation functions gOH(r), gHH(r) and gOO(r). The results are compared with molecular-dynamics simulations using the SPCE pair potential for water. These new results confirm that hydrogen bonding is still present in dense supercritical water.

  10. Structure of correlation functions in single-field inflation

    SciTech Connect

    Shandera, Sarah

    2009-06-15

    Many statistics available to constrain non-Gaussianity from inflation are simplest to use under the assumption that the curvature correlation functions are hierarchical. That is, if the n-point function is proportional to the (n-1) power of the two-point function amplitude and the fluctuations are small, the probability distribution can be approximated by expanding around a Gaussian in moments. However, single-field inflation with higher derivative interactions has a second small number, the sound speed, that appears in the problem when non-Gaussianity is significant and changes the scaling of correlation functions. Here we examine the structure of correlation functions in the most general single scalar field action with higher derivatives, formalizing the conditions under which the fluctuations can be expanded around a Gaussian distribution. We comment about the special case of the Dirac-Born-Infeld action.

  11. Structure of correlation functions in single-field inflation

    NASA Astrophysics Data System (ADS)

    Shandera, Sarah

    2009-06-01

    Many statistics available to constrain non-Gaussianity from inflation are simplest to use under the assumption that the curvature correlation functions are hierarchical. That is, if the n-point function is proportional to the (n-1) power of the two-point function amplitude and the fluctuations are small, the probability distribution can be approximated by expanding around a Gaussian in moments. However, single-field inflation with higher derivative interactions has a second small number, the sound speed, that appears in the problem when non-Gaussianity is significant and changes the scaling of correlation functions. Here we examine the structure of correlation functions in the most general single scalar field action with higher derivatives, formalizing the conditions under which the fluctuations can be expanded around a Gaussian distribution. We comment about the special case of the Dirac-Born-Infeld action.

  12. Even-odd correlation functions on an optical lattice

    SciTech Connect

    Kapit, Eliot; Mueller, Erich

    2010-07-15

    We study how different many-body states appear in a quantum-gas microscope, such as the one developed at Harvard [Bakr et al., Nature 462, 74 (2009)], where the site-resolved parity of the atom number is imaged. We calculate the spatial correlations of the microscope images, corresponding to the correlation function of the parity of the number of atoms at each site. We produce analytic results for a number of well-known models: noninteracting bosons, the large-U Bose-Hubbard model, and noninteracting fermions. We find that these parity correlations tend to be less strong than density-density correlations, but they carry similar information.

  13. Testing Group Differences in Brain Functional Connectivity: Using Correlations or Partial Correlations?

    PubMed Central

    Kim, Junghi; Wozniak, Jeffrey R.; Mueller, Bryon A.

    2015-01-01

    Abstract Resting-state functional magnetic resonance imaging allows one to study brain functional connectivity, partly motivated by evidence that patients with complex disorders, such as Alzheimer's disease, may have altered functional brain connectivity patterns as compared with healthy subjects. A functional connectivity network describes statistical associations of the neural activities among distinct and distant brain regions. Recently, there is a major interest in group-level functional network analysis; however, there is a relative lack of studies on statistical inference, such as significance testing for group comparisons. In particular, it is still debatable which statistic should be used to measure pairwise associations as the connectivity weights. Many functional connectivity studies have used either (full or marginal) correlations or partial correlations for pairwise associations. This article investigates the performance of using either correlations or partial correlations for testing group differences in brain connectivity, and how sparsity levels and topological structures of the connectivity would influence statistical power to detect group differences. Our results suggest that, in general, testing group differences in networks deviates from estimating networks. For example, high regularization in both covariance matrices and precision matrices may lead to higher statistical power; in particular, optimally selected regularization (e.g., by cross-validation or even at the true sparsity level) on the precision matrices with small estimation errors may have low power. Most importantly, and perhaps surprisingly, using either correlations or partial correlations may give very different testing results, depending on which of the covariance matrices and the precision matrices are sparse. Specifically, if the precision matrices are sparse, presumably and arguably a reasonable assumption, then using correlations often yields much higher powered and more

  14. Design of exchange-correlation functionals through the correlation factor approach

    SciTech Connect

    Pavlíková Přecechtělová, Jana E-mail: Matthias.Ernzerhof@UMontreal.ca

    2015-10-14

    The correlation factor model is developed in which the spherically averaged exchange-correlation hole of Kohn-Sham theory is factorized into an exchange hole model and a correlation factor. The exchange hole model reproduces the exact exchange energy per particle. The correlation factor is constructed in such a manner that the exchange-correlation energy correctly reduces to exact exchange in the high density and rapidly varying limits. Four different correlation factor models are presented which satisfy varying sets of physical constraints. Three models are free from empirical adjustments to experimental data, while one correlation factor model draws on one empirical parameter. The correlation factor models are derived in detail and the resulting exchange-correlation holes are analyzed. Furthermore, the exchange-correlation energies obtained from the correlation factor models are employed to calculate total energies, atomization energies, and barrier heights. It is shown that accurate, non-empirical functionals can be constructed building on exact exchange. Avenues for further improvements are outlined as well.

  15. Universal Spatial Correlation Functions for Describing and Reconstructing Soil Microstructure

    PubMed Central

    Skvortsova, Elena B.; Mallants, Dirk

    2015-01-01

    Structural features of porous materials such as soil define the majority of its physical properties, including water infiltration and redistribution, multi-phase flow (e.g. simultaneous water/air flow, or gas exchange between biologically active soil root zone and atmosphere) and solute transport. To characterize soil microstructure, conventional soil science uses such metrics as pore size and pore-size distributions and thin section-derived morphological indicators. However, these descriptors provide only limited amount of information about the complex arrangement of soil structure and have limited capability to reconstruct structural features or predict physical properties. We introduce three different spatial correlation functions as a comprehensive tool to characterize soil microstructure: 1) two-point probability functions, 2) linear functions, and 3) two-point cluster functions. This novel approach was tested on thin-sections (2.21×2.21 cm2) representing eight soils with different pore space configurations. The two-point probability and linear correlation functions were subsequently used as a part of simulated annealing optimization procedures to reconstruct soil structure. Comparison of original and reconstructed images was based on morphological characteristics, cluster correlation functions, total number of pores and pore-size distribution. Results showed excellent agreement for soils with isolated pores, but relatively poor correspondence for soils exhibiting dual-porosity features (i.e. superposition of pores and micro-cracks). Insufficient information content in the correlation function sets used for reconstruction may have contributed to the observed discrepancies. Improved reconstructions may be obtained by adding cluster and other correlation functions into reconstruction sets. Correlation functions and the associated stochastic reconstruction algorithms introduced here are universally applicable in soil science, such as for soil classification

  16. Revealing quantum correlation by negativity of the Wigner function

    NASA Astrophysics Data System (ADS)

    Taghiabadi, Razieh; Akhtarshenas, Seyed Javad; Sarbishaei, Mohsen

    2016-05-01

    We analyze two two-mode continuous variable separable states with the same marginal states. We adopt the definition of classicality in the form of well-defined positive Wigner function describing the state and find that although the states possess positive local Wigner functions, they exhibit negative Wigner functions for the global states. Using the negativity of Wigner function as an indicator of nonclassicality, we show that despite these states possess different negativities of the Wigner function, they do not reveal this difference as phase space nonclassicalities such as negativity of the Mandel Q parameter or quadrature squeezing. We then concentrate on quantum correlation of these states and show that quantum discord and local quantum uncertainty, as two well-defined measures of quantum correlation, manifest the difference between negativity of the Wigner functions. The non-Gaussianity of these states is also examined and show that the difference in behavior of their non-Gaussianity is the same as the difference between negativity of their Wigner functions. We also investigate the influence of correlation rank criterion and find that when the states can be produced locally from classical states, the Wigner functions cannot reveal their quantum correlations.

  17. Dynamical correlation effects on pair-correlation functions of spin polarized two-dimensional electron gas

    NASA Astrophysics Data System (ADS)

    Kumar, Krishan; Garg, Vinayak; Moudgil, R. K.

    2013-06-01

    We report a theoretical study on the spin-resolved pair-correlation functions gσσ'(r) of a two-dimensional electron gas having arbitrary spin polarization ζ by including the dynamics of exchange-correlations within the dynamical self-consistent mean-field theory of Hasegawa and Shimizu. The calculated g↑↑(r), g↓↓(r) and g↑↓(r) exhibit a nice agreement with the recent quantum Monte Carlo simulation data of Gori-Giorgi et al. However, the agreement for the minority spin correlation function g↓↓(r) decreases with increase in ζ and/or decrease in electron density. Nevertheless, the spin-summed correlation function remains close to the simulation data.

  18. Correlation functions of the integrable spin-s chain

    NASA Astrophysics Data System (ADS)

    Ribeiro, G. A. P.; Klümper, A.

    2016-06-01

    We study the correlation functions of su(2) invariant spin-s chains in the thermodynamic limit. We derive nonlinear integral equations for an auxiliary correlation function ω for any spin s and finite temperature T. For the spin-3/2 chain for arbitrary temperature and zero magnetic field we obtain algebraic expressions for the reduced density matrix of two-sites. In the zero temperature limit, the density matrix elements are evaluated analytically and appear to be given in terms of Riemann’s zeta function values of even and odd arguments. Dedicated to Professor Rodney Baxter on the occasion of his 75th birthday.

  19. Direct calculation of correlation length based on quasi-cumulant method

    NASA Astrophysics Data System (ADS)

    Fukushima, Noboru

    2014-03-01

    We formulate a method of directly obtaining a correlation length without full calculation of correlation functions, as a high-temperature series. The method is based on the quasi-cumulant method, which was formulated by the author in J. Stat. Phys. 111, 1049-1090 (2003) as a complementary method for the high-temperature series expansion originally for an SU(n) Heisenberg model, but is applicable to general spin models according to our recent reformulation. A correlation function divided by its lowest-order nonzero contribution has properties very similar to a generating function of some kind of moments, which we call quasi-moments. Their corresponding quasi-cumulants can be also derived, whose generating function is related to the correlation length. In addition, applications to other numerical methods such as the quantum Monte Carlo method are also discussed. JSPS KAKENHI Grant Number 25914008.

  20. Correlated Monte Carlo wave functions for the atoms He through Ne

    SciTech Connect

    Schmidt, K.E. ); Moskowitz, J.W. )

    1990-09-15

    We apply the variational Monte Carlo method to the atoms He through Ne. Our trial wave function is of the form introduced by Boys and Handy. We use the Monte Carlo method to calculate the first and second derivatives of an unreweighted variance and apply Newton's method to minimize this variance. We motivate the form of the correlation function using the local current conservation arguments of Feynman and Cohen. Using a self-consistent field wave function multiplied by a Boys and Handy correlation function, we recover a large fraction of the correlation energy of these atoms. We give the value of all variational parameters necessary to reproduce our wave functions. The method can be extended easily to other atoms and to molecules.

  1. Correlation Function Analysis of Fiber Networks: Implications for Thermal Conductivity

    NASA Technical Reports Server (NTRS)

    Martinez-Garcia, Jorge; Braginsky, Leonid; Shklover, Valery; Lawson, John W.

    2011-01-01

    The heat transport in highly porous fiber structures is investigated. The fibers are supposed to be thin, but long, so that the number of the inter-fiber connections along each fiber is large. We show that the effective conductivity of such structures can be found from the correlation length of the two-point correlation function of the local conductivities. Estimation of the parameters, determining the conductivity, from the 2D images of the structures is analyzed.

  2. Relationship between dressing and motor function in stroke patients: a study with partial correlation analysis

    PubMed Central

    Fujita, Takaaki; Sato, Atsushi; Yamamoto, Yuichi; Yamane, Kazuhiro; Otsuki, Koji; Tsuchiya, Kenji; Tozato, Fusae

    2015-01-01

    [Purpose] The aim of the present study was to elucidate which motor functions are most or more important for dressing performance before and after rehabilitation. [Subjects] Seventy-nine first episode stroke patients in a hospital convalescent rehabilitation ward. [Methods] The relationships between motor function of the affected upper and lower limbs, unaffected side function, trunk function, balance, cognitive function, and independence level in dressing were examined at admission and discharge using partial correlation analysis. [Results] Independence level of dressing correlated with motor function of the affected upper limb and balance at admission, but correlated only with balance at discharge. [Conclusion] Balance function was strongly associated with level of dressing independence. The effect of gross motor function of the affected upper and lower limbs on the level of independence in dressing may thus be smaller than originally expected. Enhanced balance ability can be important for learning single-handed actions of self-dressing during rehabilitation. PMID:26834349

  3. Relationship between dressing and motor function in stroke patients: a study with partial correlation analysis.

    PubMed

    Fujita, Takaaki; Sato, Atsushi; Yamamoto, Yuichi; Yamane, Kazuhiro; Otsuki, Koji; Tsuchiya, Kenji; Tozato, Fusae

    2015-12-01

    [Purpose] The aim of the present study was to elucidate which motor functions are most or more important for dressing performance before and after rehabilitation. [Subjects] Seventy-nine first episode stroke patients in a hospital convalescent rehabilitation ward. [Methods] The relationships between motor function of the affected upper and lower limbs, unaffected side function, trunk function, balance, cognitive function, and independence level in dressing were examined at admission and discharge using partial correlation analysis. [Results] Independence level of dressing correlated with motor function of the affected upper limb and balance at admission, but correlated only with balance at discharge. [Conclusion] Balance function was strongly associated with level of dressing independence. The effect of gross motor function of the affected upper and lower limbs on the level of independence in dressing may thus be smaller than originally expected. Enhanced balance ability can be important for learning single-handed actions of self-dressing during rehabilitation. PMID:26834349

  4. Prevalence and correlates of functional dependence among maintenance dialysis patients.

    PubMed

    Kavanagh, Niall T; Schiller, Brigitte; Saxena, Anjali B; Thomas, I-Chun; Kurella Tamura, Manjula

    2015-10-01

    Functional dependence is an important determinant of longevity and quality of life. The purpose of the current study was to determine the prevalence and correlates of functional dependence among patients with end-stage renal disease (ESRD) receiving maintenance dialysis. We enrolled 148 participants with ESRD from five clinics. Functional status, as measured by basic and instrumental activities of daily living (ADL, IADL), was ascertained by validated questionnaires. Functional dependence was defined as needing assistance in at least one of seven IADLs or at least one of four ADLs. Demographic characteristics, chronic health conditions, anthropometric measurements, and laboratories were assessed by a combination of self-report and chart review. Cognitive function was assessed with a neurocognitive battery, and depressive symptoms were assessed by questionnaire. Mean age of the sample was 56.2 ± 14.6 years. Eighty-seven participants (58.8%) demonstrated dependence in ADLs or IADLs, 70 (47.2%) exhibited IADL dependence alone, and 17 (11.5%) exhibited combined IADL and ADL dependence. In a multivariable-adjusted model, stroke, cognitive impairment, and higher systolic blood pressure were independent correlates of functional dependence. We found no significant association between demographic characteristics, chronic health conditions, depressive symptoms or laboratory measurements, and functional dependence. Impairment in executive function was more strongly associated with functional dependence than memory impairment. Functional dependence is common among ESRD patients and independently associated with stroke, systolic blood pressure, and executive function impairment. PMID:25731070

  5. N = 4 superconformal Ward identities for correlation functions

    NASA Astrophysics Data System (ADS)

    Belitsky, A. V.; Hohenegger, S.; Korchemsky, G. P.; Sokatchev, E.

    2016-03-01

    In this paper we study the four-point correlation function of the energy-momentum supermultiplet in theories with N = 4 superconformal symmetry in four dimensions. We present a compact form of all component correlators as an invariant of a particular abelian subalgebra of the N = 4 superconformal algebra. This invariant is unique up to a single function of the conformal cross-ratios which is fixed by comparison with the correlation function of the lowest half-BPS scalar operators. Our analysis is independent of the dynamics of a specific theory, in particular it is valid in N = 4 super Yang-Mills theory for any value of the coupling constant. We discuss in great detail a subclass of component correlators, which is a crucial ingredient for the recent study of charge-flow correlations in conformal field theories. We compute the latter explicitly and elucidate the origin of the interesting relations among different types of flow correlations previously observed in arXiv:1309.1424.

  6. On soft limits of large-scale structure correlation functions

    NASA Astrophysics Data System (ADS)

    Ben-Dayan, Ido; Konstandin, Thomas; Porto, Rafael A.; Sagunski, Laura

    2015-02-01

    We study soft limits of correlation functions for the density and velocity fields in the theory of structure formation. First, we re-derive the (resummed) consistency conditions at unequal times using the eikonal approximation. These are solely based on symmetry arguments and are therefore universal. Then, we explore the existence of equal-time relations in the soft limit which, on the other hand, depend on the interplay between soft and hard modes. We scrutinize two approaches in the literature: the time-flow formalism, and a background method where the soft mode is absorbed into a locally curved cosmology. The latter has been recently used to set up (angular averaged) `equal-time consistency relations'. We explicitly demonstrate that the time-flow relations and `equal-time consistency conditions' are only fulfilled at the linear level, and fail at next-to-leading order for an Einstein de-Sitter universe. While applied to the velocities both proposals break down beyond leading order, we find that the `equal-time consistency conditions' quantitatively approximates the perturbative results for the density contrast. Thus, we generalize the background method to properly incorporate the effect of curvature in the density and velocity fluctuations on short scales, and discuss the reasons behind this discrepancy. We conclude with a few comments on practical implementations and future directions.

  7. An Accurate Density Functional from Exchange-Correlation Hole

    NASA Astrophysics Data System (ADS)

    Tao, Jianmin; Mo, Yuxiang

    The exchange-correlation hole is most fundamentally important in the development and understanding of density functional theory (DFT). However, due to the nonlocal nature of the exchange-correlation hole, development of DFT from the underlying hole presents a great challenge, and the works along this direction are limited. Here I will discuss a novel nonempirical DFT based on a semilocal hole, which is obtained from the density matrix expansion. Extensive tests on molecules and solids show that this functional can achieve remarkable accuracy for wide-ranging properties in condensed matter physics and quantum chemistry. This work was supported by NSF under Grant No. CHE-1261918.

  8. A canonical correlation analysis of intelligence and executive functioning.

    PubMed

    Davis, Andrew S; Pierson, Eric E; Finch, W Holmes

    2011-01-01

    Executive functioning is one of the most researched and debated topics in neuropsychology. Although neuropsychologists routinely consider executive functioning and intelligence in their assessment process, more information is needed regarding the relationship between these constructs. This study reports the results of a canonical correlation study between the most widely used measure of adult intelligence, the Wechsler Adult Intelligence Scale, 3rd edition (WAIS-III; Wechsler, 1997), and the Delis-Kaplan Executive Function System (D-KEFS; Delis, Kaplan, & Kramer, 2001). The results suggest that, despite considerable shared variability, the measures of executive functioning maintain unique variance that is not encapsulated in the construct of global intelligence. PMID:21390902

  9. Generating functional approach to Bose-Einstein correlations

    SciTech Connect

    Suzuki, N.; Biyajima, M.; Andreev, I.V.

    1997-11-01

    Bose-Einstein correlations are considered in the presence of M independent chaotic sources and a coherent source. Our approach is an extension of the formulation in the quantum optics given by Glauber and Lachs. The generating functional (GF) of Bose-Einstein correlation (BEC) functions is derived, and higher order BEC functions are obtained from the GF. A diagrammatic representation for cumulants is made. The number M is explicitly contained in our formulation, which is different from that given by Cramer {ital et al.} The possibility of estimating the number M from the analysis of BEC functions and cumulants is pointed out. Moreover, source size dependence of multiplicity distributions is shown in a simplified case. {copyright} {ital 1997} {ital The American Physical Society}

  10. Gutzwiller density functional theory for correlated electron systems

    SciTech Connect

    Ho, K. M.; Schmalian, J.; Wang, C. Z.

    2008-02-04

    We develop a density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wave function which exactly obeys the Gutzwiller approximation for all one-particle operators. The solution of the many-electron problem is mapped onto the self-consistent solution of a set of single-particle Schroedinger equations, analogously to standard DFT-local density approximation calculations.

  11. Structural and functional correlates of epileptogenesis — Does gender matter?

    PubMed Central

    Savic, Ivanka; Engel, Jerome

    2016-01-01

    In the majority of neuropsychiatric conditions, marked gender-based differences have been found in the epidemiology, clinical manifestations, and therapy of disease. One possible reason is that sex differences in cerebral morphology, structural and functional connections, render men and women differentially vulnerable to various disease processes. The present review addresses this issue with respect to the functional and structural correlates to some forms of epilepsy. PMID:24943053

  12. Explicitly correlated wave function for a boron atom

    NASA Astrophysics Data System (ADS)

    Puchalski, Mariusz; Komasa, Jacek; Pachucki, Krzysztof

    2015-12-01

    We present results of high-precision calculations for a boron atom's properties using wave functions expanded in the explicitly correlated Gaussian basis. We demonstrate that the well-optimized 8192 basis functions enable a determination of energy levels, ionization potential, and fine and hyperfine splittings in atomic transitions with nearly parts per million precision. The results open a window to a spectroscopic determination of nuclear properties of boron including the charge radius of the proton halo in the 8B nucleus.

  13. Correlative Light Electron Microscopy: Connecting Synaptic Structure and Function

    PubMed Central

    Begemann, Isabell; Galic, Milos

    2016-01-01

    Many core paradigms of contemporary neuroscience are based on information obtained by electron or light microscopy. Intriguingly, these two imaging techniques are often viewed as complementary, yet separate entities. Recent technological advancements in microscopy techniques, labeling tools, and fixation or preparation procedures have fueled the development of a series of hybrid approaches that allow correlating functional fluorescence microscopy data and ultrastructural information from electron micrographs from a singular biological event. As correlative light electron microscopy (CLEM) approaches become increasingly accessible, long-standing neurobiological questions regarding structure-function relation are being revisited. In this review, we will survey what developments in electron and light microscopy have spurred the advent of correlative approaches, highlight the most relevant CLEM techniques that are currently available, and discuss its potential and limitations with respect to neuronal and synapse-specific applications. PMID:27601992

  14. Correlative Light Electron Microscopy: Connecting Synaptic Structure and Function.

    PubMed

    Begemann, Isabell; Galic, Milos

    2016-01-01

    Many core paradigms of contemporary neuroscience are based on information obtained by electron or light microscopy. Intriguingly, these two imaging techniques are often viewed as complementary, yet separate entities. Recent technological advancements in microscopy techniques, labeling tools, and fixation or preparation procedures have fueled the development of a series of hybrid approaches that allow correlating functional fluorescence microscopy data and ultrastructural information from electron micrographs from a singular biological event. As correlative light electron microscopy (CLEM) approaches become increasingly accessible, long-standing neurobiological questions regarding structure-function relation are being revisited. In this review, we will survey what developments in electron and light microscopy have spurred the advent of correlative approaches, highlight the most relevant CLEM techniques that are currently available, and discuss its potential and limitations with respect to neuronal and synapse-specific applications. PMID:27601992

  15. Even-odd correlation functions on an optical lattice

    NASA Astrophysics Data System (ADS)

    Kapit, Eliot; Mueller, Erich

    2010-07-01

    We study how different many-body states appear in a quantum-gas microscope, such as the one developed at Harvard [Bakr , NatureNATUAS0028-083610.1038/nature08482 462, 74 (2009)], where the site-resolved parity of the atom number is imaged. We calculate the spatial correlations of the microscope images, corresponding to the correlation function of the parity of the number of atoms at each site. We produce analytic results for a number of well-known models: noninteracting bosons, the large-U Bose-Hubbard model, and noninteracting fermions. We find that these parity correlations tend to be less strong than density-density correlations, but they carry similar information.

  16. Correlations and Functional Connections in a Population of Grid Cells

    PubMed Central

    Roudi, Yasser

    2015-01-01

    We study the statistics of spike trains of simultaneously recorded grid cells in freely behaving rats. We evaluate pairwise correlations between these cells and, using a maximum entropy kinetic pairwise model (kinetic Ising model), study their functional connectivity. Even when we account for the covariations in firing rates due to overlapping fields, both the pairwise correlations and functional connections decay as a function of the shortest distance between the vertices of the spatial firing pattern of pairs of grid cells, i.e. their phase difference. They take positive values between cells with nearby phases and approach zero or negative values for larger phase differences. We find similar results also when, in addition to correlations due to overlapping fields, we account for correlations due to theta oscillations and head directional inputs. The inferred connections between neurons in the same module and those from different modules can be both negative and positive, with a mean close to zero, but with the strongest inferred connections found between cells of the same module. Taken together, our results suggest that grid cells in the same module do indeed form a local network of interconnected neurons with a functional connectivity that supports a role for attractor dynamics in the generation of grid pattern. PMID:25714908

  17. Upper Limb Assessment in Tetraplegia: Clinical, Functional and Kinematic Correlations

    ERIC Educational Resources Information Center

    Cacho, Enio Walker Azevedo; de Oliveira, Roberta; Ortolan, Rodrigo L.; Varoto, Renato; Cliquet, Alberto

    2011-01-01

    The aim of this study was to correlate clinical and functional evaluations with kinematic variables of upper limp reach-to-grasp movement in patients with tetraplegia. Twenty chronic patients were selected to perform reach-to-grasp kinematic assessment using a target placed at a distance equal to the arm's length. Kinematic variables (hand peak…

  18. LIBXC: A library of exchange and correlation functionals for density functional theory

    NASA Astrophysics Data System (ADS)

    Marques, Miguel A. L.; Oliveira, Micael J. T.; Burnus, Tobias

    2012-10-01

    The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of the theory. For the past 50 years, hundreds of such approximations have appeared, with many successfully persisting in the electronic structure community and literature. Here, we present a library that contains routines to evaluate many of these functionals (around 180) and their derivatives. Program summary Program title: LIBXC Catalogue identifier: AEMU_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEMU_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU Lesser General Public License version 3 No. of lines in distributed program, including test data, etc.: 87455 No. of bytes in distributed program, including test data, etc.: 945365 Distribution format: tar.gz Programming language: C with Fortran bindings. Computer: All. Operating system: All. RAM: N.A. Classification: 7.3, 16.1. Nature of problem: Evaluation of the exchange-correlation energy functional and its derivatives. This is a fundamental part of any atomic, molecular, or solid-state code that uses density-functional theory. Solution method: The values of the energy functional and its derivatives are given in a real grid of mesh points. Running time: Typically much smaller than the remainder of the electronic structure code. The running time has a natural linear scaling with the number of grid points.

  19. Spatial Correlation Function of the Chandra Selected Active Galactic Nuclei

    NASA Technical Reports Server (NTRS)

    Yang, Y.; Mushotzky, R. F.; Barger, A. J.; Cowie, L. L.

    2006-01-01

    We present the spatial correlation function analysis of non-stellar X-ray point sources in the Chandra Large Area Synoptic X-ray Survey of Lockman Hole Northwest (CLASXS). Our 9 ACIS-I fields cover a contiguous solid angle of 0.4 deg(exp 2) and reach a depth of 3 x 10(exp -15) erg/square cm/s in the 2-8 keV band. We supplement our analysis with data from the Chandra Deep Field North (CDFN). The addition of this field allows better probe of the correlation function at small scales. A total of 233 and 252 sources with spectroscopic information are used in the study of the CLASXS and CDFN fields respectively. We calculate both redshift-space and projected correlation functions in co-moving coordinates, averaged over the redshift range of 0.1 < z < 3.0, for both CLASXS and CDFN fields for a standard cosmology with Omega(sub Lambda) = 0.73,Omega(sub M) = 0.27, and h = 0.71 (H(sub 0) = 100h km/s Mpc(exp -1). The correlation function for the CLASXS field over scales of 3 Mpc< s < 200 Mpc can be modeled as a power-law of the form xi(s) = (S/SO)(exp - gamma), with gamma = 1.6(sup +0.4 sub -0.3) and S(sub o) = 8.0(sup +.14 sub -1.5) Mpc. The redshift-space correlation function for CDFN on scales of 1 Mpc< s < 100 Mpc is found to have a similar correlation length so = 8.55(sup +0.74 sub -0.74) Mpc, but a shallower slope (gamma = 1.3 +/- 0.1). The real-space correlation functions derived from the projected correlation functions, are found to be tau(sub 0 = 8.1(sup +1.2 sub -2.2) Mpc, and gamma = 2.1 +/- 0.5 for the CLASXS field, and tau(sub 0) = 5.8(sup +.1.0 sub -1.5) Mpc, gamma = 1.38(sup +0.12 sub -0.14 for the CDFN field. By comparing the real- and redshift-space correlation functions in the combined CLASXS and CDFN samples, we are able to estimate the redshift distortion parameter Beta = 0.4 +/- 0.2 at an effective redshift z = 0.94. We compare the correlation functions for hard and soft spectra sources in the CLASXS field and find no significant difference between the

  20. A new 'Implicit correlation' method for cross-correlation sampling in MCNPX-PoliMi

    SciTech Connect

    Marcath, M. J.; Larsen, E. W.; Clarke, S. D.; Pozzi, S. A.

    2013-07-01

    Monte Carlo particle transport codes used to accurately model detector response are traditionally run in fully analog mode. Analog simulations of cross-correlation measurements with these codes are extremely time-consuming because the probability of correlated detection is extremely small, approximately equal to the product of the probabilities of a single detection in each detector. The new 'implicit correlation' method described here increases the number of correlation event scores thereby reducing variance and required computation times. The cost of the implicit correlation method is comparable to the cost of simulating single event detection for the lowest absolute detector efficiency in the problem. This method is especially useful in the nuclear non-proliferation and safeguards fields for simulating correlation measurements of shielded special nuclear material. The new method was implemented in MCNPX-PoliMi for neutron-neutron cross-correlations with a Cf-252 spontaneous fission source measured by two detectors of variable stand-offs. The method demonstrated good agreement with analog simulation results for multiple measurement geometries. Small differences between non-analog and analog cross-correlation distributions are attributed to known features of the specific problem simulated that will not be present in practical applications. (authors)

  1. Correlation of Two Anthocyanin Quantification Methods: HPLC and Spectrophotometric Methods

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The pH differential method and HPLC are methods that are commonly used by researchers and the food industry for quantifying anthocyanins in a sample. This study was conducted to establish a relationship between the two analytical methods. Seven juice samples containing an array of different individu...

  2. Atlas-based diffusion tensor imaging correlates of executive function

    PubMed Central

    Nowrangi, Milap A.; Okonkwo, Ozioma; Lyketsos, Constantine; Oishi, Kenichi; Mori, Susumu; Albert, Marilyn; Mielke, Michelle M.

    2015-01-01

    Impairment in executive function (EF) is commonly found in Alzheimer’s Dementia (AD) and Mild Cognitive Impairment (MCI). Atlas-based Diffusion Tensor Imaging (DTI) methods may be useful in relating regional integrity to EF measures in MCI and AD. 66 participants (25 NC, 22 MCI, and 19 AD) received DTI scans and clinical evaluation. DTI scans were applied to a pre-segmented atlas and fractional anisotropy (FA) and mean diffusivity (MD) were calculated. ANOVA was used to assess group differences in frontal, parietal, and cerebellar regions. For regions differing between groups (p<0.01), linear regression examined the relationship between EF scores and regional FA and MD. Anisotropy and diffusivity in frontal and parietal lobe white matter (WM) structures were associated with EF scores in MCI and only frontal lobe structures in AD. EF was more strongly associated with FA than MD. The relationship between EF and anisotropy and diffusivity was strongest in MCI. These results suggest that regional WM integrity is compromised in MCI and AD and that FA may be a better correlate of EF than MD. PMID:25318544

  3. Local-hybrid functional based on the correlation length

    SciTech Connect

    Johnson, Erin R.

    2014-09-28

    Local-hybrid functionals involve position-dependent mixing of Hartree-Fock and density-functional exchange, which should allow improved performance relative to conventional hybrids by reducing the inherent delocalization error and improving the long-range behaviour. Herein, the same-spin correlation length, obtained from the Fermi-hole radius, is used as the mixing parameter. The performance of the resulting local-hybrid functional is assessed for standard thermochemical and kinetics benchmarks. The local hybrid is shown to perform significantly better than the corresponding global hybrid in almost all cases.

  4. Extension of local-type inequality for the higher order correlation functions

    SciTech Connect

    Suyama, Teruaki; Yokoyama, Shuichiro E-mail: shu@a.phys.nagoya-u.ac.jp

    2011-07-01

    For the local-type primordial perturbation, it is known that there is an inequality between the bispectrum and the trispectrum. By using the diagrammatic method, we develop a general formalism to systematically construct the similar inequalities up to any order correlation function. As an application, we explicitly derive all the inequalities up to six and eight-point functions.

  5. Entropy and correlation functions of a driven quantum spin chain

    SciTech Connect

    Cherng, R. W.; Levitov, L. S.

    2006-04-15

    We present an exact solution for a quantum spin chain driven through its critical points. Our approach is based on a many-body generalization of the Landau-Zener transition theory, applied to a fermionized spin Hamiltonian. The resulting nonequilibrium state of the system, while being a pure quantum state, has local properties of a mixed state characterized by finite entropy density associated with Kibble-Zurek defects. The entropy and the finite spin correlation length are functions of the rate of sweep through the critical point. We analyze the anisotropic XY spin-1/2 model evolved with a full many-body evolution operator. With the help of Toeplitz determinant calculus, we obtain an exact form of correlation functions. The properties of the evolved system undergo an abrupt change at a certain critical sweep rate, signaling the formation of ordered domains. We link this phenomenon to the behavior of complex singularities of the Toeplitz generating function.

  6. Acoustic ship signature measurements by cross-correlation method.

    PubMed

    Fillinger, Laurent; Sutin, Alexander; Sedunov, Alexander

    2011-02-01

    Cross-correlation methods were applied for the estimation of the power spectral density and modulation spectrum of underwater noise generated by moving vessels. The cross-correlation of the signal from two hydrophones allows the separation of vessel acoustic signatures in a busy estuary. Experimental data recorded in the Hudson River are used for demonstration that cross-correlation method measured the same ship noise and ship noise modulation spectra as conventional methods. The cross-correlation method was then applied for the separation of the acoustic signatures of two ships present simultaneously. Presented methods can be useful for ship traffic monitoring and small ship classification, even in noisy harbor environments. PMID:21361436

  7. Large N correlation functions in superconformal field theories

    NASA Astrophysics Data System (ADS)

    Rodriguez-Gomez, Diego; Russo, Jorge G.

    2016-06-01

    We compute correlation functions of chiral primary operators in mathcal{N}=2 super-conformal theories at large N using a construction based on supersymmetric localization recently developed by Gerchkovitz et al. We focus on mathcal{N}=4 SYM as well as on supercon-formal QCD. In the case of mathcal{N}=4 we recover the free field theory results as expected due to non-renormalization theorems. In the case of superconformal QCD we study the planar expansion in the large N limit. The final correlators admit a simple generalization to a finite N formula which exactly matches the various small N results in the literature.

  8. Density functional theory for strongly-correlated ultracold dipolar gases

    NASA Astrophysics Data System (ADS)

    Malet Giralt, Francesc; Reimann, Stephanie; Gori-Giorgi, Paola; Lund University Collaboration

    2014-03-01

    We address quasi-one-dimensional strongly-correlated dipolar ultracold gases by means of density functional theory. We make use of an approximation for the Hartree-exchange-correlation that has been shown to be very accurate for electronic systems with coulombic interactions. We show that this approach allows to treat systems with very large particle numbers at relatively low computational cost. This work has been supported by a VIDI grant of the NWO and a Marie Curie grant within the FP7 programme.

  9. Long-range correlation energy calculated from coupled atomic response functions

    SciTech Connect

    Ambrosetti, Alberto; Reilly, Anthony M.; Tkatchenko, Alexandre; DiStasio, Robert A.

    2014-05-14

    An accurate determination of the electron correlation energy is an essential prerequisite for describing the structure, stability, and function in a wide variety of systems. Therefore, the development of efficient approaches for the calculation of the correlation energy (and hence the dispersion energy as well) is essential and such methods can be coupled with many density-functional approximations, local methods for the electron correlation energy, and even interatomic force fields. In this work, we build upon the previously developed many-body dispersion (MBD) framework, which is intimately linked to the random-phase approximation for the correlation energy. We separate the correlation energy into short-range contributions that are modeled by semi-local functionals and long-range contributions that are calculated by mapping the complex all-electron problem onto a set of atomic response functions coupled in the dipole approximation. We propose an effective range-separation of the coupling between the atomic response functions that extends the already broad applicability of the MBD method to non-metallic materials with highly anisotropic responses, such as layered nanostructures. Application to a variety of high-quality benchmark datasets illustrates the accuracy and applicability of the improved MBD approach, which offers the prospect of first-principles modeling of large structurally complex systems with an accurate description of the long-range correlation energy.

  10. Correlation theory-based signal processing method for CMF signals

    NASA Astrophysics Data System (ADS)

    Shen, Yan-lin; Tu, Ya-qing

    2016-06-01

    Signal processing precision of Coriolis mass flowmeter (CMF) signals affects measurement accuracy of Coriolis mass flowmeters directly. To improve the measurement accuracy of CMFs, a correlation theory-based signal processing method for CMF signals is proposed, which is comprised of the correlation theory-based frequency estimation method and phase difference estimation method. Theoretical analysis shows that the proposed method eliminates the effect of non-integral period sampling signals on frequency and phase difference estimation. The results of simulations and field experiments demonstrate that the proposed method improves the anti-interference performance of frequency and phase difference estimation and has better estimation performance than the adaptive notch filter, discrete Fourier transform and autocorrelation methods in terms of frequency estimation and the data extension-based correlation, Hilbert transform, quadrature delay estimator and discrete Fourier transform methods in terms of phase difference estimation, which contributes to improving the measurement accuracy of Coriolis mass flowmeters.

  11. Correlation function ratios and the identification of space plasma instabilities

    NASA Technical Reports Server (NTRS)

    Gary, S. P.; Winske, Dan

    1992-01-01

    Wave-particle transport in a collisionless plasma is due to particle scattering by enhanced fluctuations associated with the growth of instabilities. In particular, relatively short wave-length kinetic instabilities are frequently invoked to explain many different types of plasma transport in space. Although there is an extensive theoretical and simulation literature describing the potential applications of many such instabilities, there are only a few cases of clear-cut identification of kinetic modes in space. The research described in this paper uses linear Vlasov dispersion theory to study correlation functions and dimensionless correlation function ratios for fluctuations or instabilities in three space plasma regimes. This research shows that both the compressibility and the parallel compressibility are likely to be useful in distinguishing modes in the magnetosheath as well as in the plasma sheet boundary layer and that helicity remains a useful identifier of electromagnetic ion/ion instabilities in the foreshock.

  12. Non-Markovianity measure using two-time correlation functions

    NASA Astrophysics Data System (ADS)

    Ali, Md. Manirul; Lo, Ping-Yuan; Tu, Matisse Wei-Yuan; Zhang, Wei-Min

    2015-12-01

    We investigate non-Markovianity measure using two-time correlation functions for open quantum systems. We define non-Markovianity measure as the difference between the exact two-time correlation function and the one obtained from quantum regression theorem in the Born-Markov approximation. Such non-Markovianity can easily be measured in experiments. We found that the non-Markovianity dynamics in different time scale crucially depends on the system-environment coupling strength and other physical parameters such as the initial temperature of the environment and the initial state of the system. In particular, we obtain the short-time and long-time behaviors of non-Markovianity for different spectral densities. We find that the thermal fluctuation always reduce the non-Markovian memory effect. Also, the non-Markovianity measure shows nontrivial initial state dependence in different time scales.

  13. Method for high-accuracy multiplicity-correlation measurements

    NASA Astrophysics Data System (ADS)

    Gulbrandsen, K.; Søgaard, C.

    2016-04-01

    Multiplicity-correlation measurements provide insight into the dynamics of high-energy collisions. Models describing these collisions need these correlation measurements to tune the strengths of the underlying QCD processes which influence all observables. Detectors, however, often possess limited coverage or reduced efficiency that influence correlation measurements in obscure ways. In this paper, the effects of nonuniform detection acceptance and efficiency on the measurement of multiplicity correlations between two distinct detector regions (termed forward-backward correlations) are derived. An analysis method with such effects built in is developed and subsequently verified using different event generators. The resulting method accounts for acceptance and efficiency in a model-independent manner with high accuracy, thereby shedding light on the relative contributions of the underlying processes to particle production.

  14. Methods of making functionalized nanorods

    DOEpatents

    Gur, Ilan; Milliron, Delia; Alivisatos, A. Paul; Liu, Haitao

    2012-01-10

    A process for forming functionalized nanorods. The process includes providing a substrate, modifying the substrate by depositing a self-assembled monolayer of a bi-functional molecule on the substrate, wherein the monolayer is chosen such that one side of the bi-functional molecule binds to the substrate surface and the other side shows an independent affinity for binding to a nanocrystal surface, so as to form a modified substrate. The process further includes contacting the modified substrate with a solution containing nanocrystal colloids, forming a bound monolayer of nanocrystals on the substrate surface, depositing a polymer layer over the monolayer of nanocrystals to partially cover the monolayer of nanocrystals, so as to leave a layer of exposed nanocrystals, functionalizing the exposed nanocrystals, to form functionalized nanocrystals, and then releasing the functionalized nanocrystals from the substrate.

  15. Correlation functions and correlation widths in quantum-chaotic scattering for mesoscopic systems and nuclei

    NASA Astrophysics Data System (ADS)

    Ramos, J. G. G. S.; Barbosa, A. L. R.; Carlson, B. V.; Frederico, T.; Hussein, M. S.

    2016-01-01

    We derive analytical expressions for the correlation functions of the electronic conductance fluctuations of an open quantum dot under several conditions. Both the variation of energy and that of an external parameter, such as an applied perpendicular or parallel magnetic fields, are considered in the general case of partial openness. These expressions are then used to obtain the ensemble-averaged density of maxima, a measure recently suggested to contain invaluable information concerning the correlation widths of chaotic systems. The correlation width is then calculated for the case of energy variation, and a significant deviation from the Weisskopf estimate is found in the case of two terminals. The results are extended to more than two terminals. All of our results are analytical. The use of these results in other fields, such as nuclei, where the system can only be studied through a variation of the energy, is then discussed.

  16. Correlation functions and correlation widths in quantum-chaotic scattering for mesoscopic systems and nuclei.

    PubMed

    Ramos, J G G S; Barbosa, A L R; Carlson, B V; Frederico, T; Hussein, M S

    2016-01-01

    We derive analytical expressions for the correlation functions of the electronic conductance fluctuations of an open quantum dot under several conditions. Both the variation of energy and that of an external parameter, such as an applied perpendicular or parallel magnetic fields, are considered in the general case of partial openness. These expressions are then used to obtain the ensemble-averaged density of maxima, a measure recently suggested to contain invaluable information concerning the correlation widths of chaotic systems. The correlation width is then calculated for the case of energy variation, and a significant deviation from the Weisskopf estimate is found in the case of two terminals. The results are extended to more than two terminals. All of our results are analytical. The use of these results in other fields, such as nuclei, where the system can only be studied through a variation of the energy, is then discussed. PMID:26871076

  17. Correlation between Pediatric Balance Scale and Functional Test in Children with Cerebral Palsy

    PubMed Central

    Duarte, Natália de A. C.; Grecco, Luanda André Collange; Franco, Renata Calhes; Zanon, Nelci; Oliveira, Cláudia Santos

    2014-01-01

    [Purpose] To investigate the correlation of functional balance with the functional performance of children with cerebral palsy. [Subjects and Methods] This was a cross-sectional study of children with cerebral palsy with mild to moderate impairment. The children were divided into 3 groups based on motor impairment. The evaluation consisted of the administration of the Pediatric Balance Scale (PBS) and the Pediatric Evaluation Disability Inventory. Correlations between the instruments were determined by calculating Pearson’s correlation coefficients. [Results] In Group 1, a strong positive correlation was found between the PBS and the mobility dimension of the Pediatric Evaluation Disability Inventory (r=0.82), and a moderate correlation was found between the PBS and self-care dimension of the Pediatric Evaluation Disability Inventory (r=0.51). In Group 2, moderate correlations were found between the PBS and both the self-care dimension (r=0.57) and mobility dimension (r=0.41) of the Pediatric Evaluation Disability Inventory. In Group 3, the PBS was weakly correlated with the self-care dimension (r=0.11) and moderately correlated with the mobility dimension (r=0.55). [Conclusion] The PBS proved to be a good auxiliary tool for the evaluation of functional performance with regard to mobility, but cannot be considered a predictor of function in children with cerebral palsy. PMID:25013281

  18. Statistical Study of Turbulence: Spectral Functions and Correlation Coefficients

    NASA Technical Reports Server (NTRS)

    Frenkiel, Francois N.

    1958-01-01

    In reading the publications on turbulence of different authors, one often runs the risk of confusing the various correlation coefficients and turbulence spectra. We have made a point of defining, by appropriate concepts, the differences which exist between these functions. Besides, we introduce in the symbols a few new characteristics of turbulence. In the first chapter, we study some relations between the correlation coefficients and the different turbulence spectra. Certain relations are given by means of demonstrations which could be called intuitive rather than mathematical. In this way we demonstrate that the correlation coefficients between the simultaneous turbulent velocities at two points are identical, whether studied in Lagrange's or in Euler's systems. We then consider new spectra of turbulence, obtained by study of the simultaneous velocities along a straight line of given direction. We determine some relations between these spectra and the correlation coefficients. Examining the relation between the spectrum of the turbulence measured at a fixed point and the longitudinal-correlation curve given by G. I. Taylor, we find that this equation is exact only when the coefficient is very small.

  19. A Correlation between Protein Function and Ligand Binding Profiles

    PubMed Central

    Shortridge, Matthew D.; Bokemper, Michael; Copeland, Jennifer C.; Stark, Jaime L.; Powers, Robert

    2011-01-01

    We report that proteins with the same function bind the same set of small molecules from a standardized chemical library. This observation led to a quantifiable and rapidly adaptable method for protein functional analysis using experimentally-derived ligand binding profiles. Ligand binding is measured using a high-throughput NMR ligand affinity screen with a structurally diverse chemical library. The method was demonstrated using a set of 19 proteins with a range of functions. A statistically significant similarity in ligand binding profiles was only observed between the two functionally identical albumins and between the five functionally similar amylases. This new approach is independent of sequence, structure or evolutionary information, and therefore, extends our ability to analyze and functionally annotate novel genes. PMID:21366353

  20. Hydrodynamic Waves and Correlation Functions in Dusty Plasmas

    NASA Astrophysics Data System (ADS)

    Bhattacharjee, A.; Wang, Xiaogang

    1997-11-01

    A hydrodynamic description of strongly coupled dusty plasmas is given when physical quantities vary slowly in space and time and the system can be assumed to be in local thermodynamic equilibrium. The linear waves in such a system are analyzed. In particular, a dispersion equation is derived for low-frequency dust acoustic waves, including collisional damping effects, and compared with experimental results. The linear response of the system is calculated from the fluctuation-dissipation theorem and the hydrodynamic equations. The requirement that these two calculations coincide constrains the particle correlation function for slowly varying perturbations [L. P. Kadanoff and P. C. Martin, Ann. Phys. 24, 419 (1963)]. It is shown that in the presence of the slow dust-acoustic waves, the dust auto-correlation function is of the Debye-Hekel form and the shielding distance is the dust Debye length. In the short-wavelength regime, an integral equation is derived from kinetic theory and solved numerically to yield particle correlation functions that display ``liquid-like'' behavior and have been observed experimentally [R. A.. Quinn, C. Cui, J. Goree, J. B. Pieper, H. Thomas and G. E. Morfill, Phys. Rev. E 53, R2049 (1996)].

  1. The time correlation function perspective of NMR relaxation in proteins

    NASA Astrophysics Data System (ADS)

    Shapiro, Yury E.; Meirovitch, Eva

    2013-08-01

    We applied over a decade ago the two-body coupled-rotator slowly relaxing local structure (SRLS) approach to NMR relaxation in proteins. One rotator is the globally moving protein and the other rotator is the locally moving probe (spin-bearing moiety, typically the 15N-1H bond). So far we applied SRLS to 15N-H relaxation from seven different proteins within the scope of the commonly used data-fitting paradigm. Here, we solve the SRLS Smoluchowski equation using typical best-fit parameters as input, to obtain the corresponding generic time correlation functions (TCFs). The following new information is obtained. For actual rhombic local ordering and main ordering axis pointing along C_{i - 1}^α - C_i^α, the measurable TCF is dominated by the (K,K') = (-2,2), (2,2), and (0,2) components (K is the order of the rank 2 local ordering tensor), determined largely by the local motion. Global diffusion axiality affects the analysis significantly when the ratio between the parallel and perpendicular components exceeds approximately 1.5. Local diffusion axiality has a large and intricate effect on the analysis. Mode-coupling becomes important when the ratio between the global and local motional rates falls below 0.01. The traditional method of analysis - model-free (MF) - represents a simple limit of SRLS. The conditions under which the MF and SRLS TCFs are the same are specified. The validity ranges of wobble-in-a-cone and rotation on the surface of a cone as local motions are determined. The evolution of the intricate Smoluchowski operator from the simple diffusion operator for a sphere reorienting in isotropic medium is delineated. This highlights the fact that SRLS is an extension of the established stochastic theories for treating restricted motions. This study lays the groundwork for TCF-based comparison between mesoscopic SRLS and atomistic molecular dynamics.

  2. Predictive classification of correlated targets with application to detection of metastatic cancer using functional CT imaging.

    PubMed

    Wang, Yuan; Hobbs, Brian P; Hu, Jianhua; Ng, Chaan S; Do, Kim-Anh

    2015-09-01

    Perfusion computed tomography (CTp) is an emerging functional imaging modality that uses physiological models to quantify characteristics pertaining to the passage of fluid through blood vessels. Perfusion characteristics provide physiological correlates for neovascularization induced by tumor angiogenesis. Thus CTp offers promise as a non-invasive quantitative functional imaging tool for cancer detection, prognostication, and treatment monitoring. In this article, we develop a Bayesian probabilistic framework for simultaneous supervised classification of multivariate correlated objects using separable covariance. The classification approach is applied to discriminate between regions of liver that contain pathologically verified metastases from normal liver tissue using five perfusion characteristics. The hepatic regions tend to be highly correlated due to common vasculature. We demonstrate that simultaneous Bayesian classification yields dramatic improvements in performance in the presence of strong correlation among intra-subject units, yet remains competitive with classical methods in the presence of weak or no correlation. PMID:25851056

  3. Exact correlation functions in SU(2) N=2 superconformal QCD.

    PubMed

    Baggio, Marco; Niarchos, Vasilis; Papadodimas, Kyriakos

    2014-12-19

    We report an exact solution of 2- and 3-point functions of chiral primary fields in SU(2) N=2 super-Yang-Mills theory coupled to four hypermultiplets. It is shown that these correlation functions are nontrivial functions of the gauge coupling, obeying differential equations which take the form of the semi-infinite Toda chain. We solve these equations recursively in terms of the Zamolodchikov metric that can be determined exactly from supersymmetric localization on the four-sphere. Our results are verified independently in perturbation theory with a Feynman diagram computation up to 2 loops. This is a short version of a companion paper that contains detailed technical remarks, additional material, and aspects of an extension to the SU(N) gauge group. PMID:25554873

  4. Dynamical functions of a 1D correlated quantum liquid

    NASA Astrophysics Data System (ADS)

    Carmelo, J. M. P.; Bozi, D.; Penc, K.

    2008-10-01

    The dynamical correlation functions in one-dimensional electronic systems show power-law behaviour at low energies and momenta close to integer multiples of the charge and spin Fermi momenta. These systems are usually referred to as Tomonaga-Luttinger liquids. However, near well defined lines of the (k,ω) plane the power-law behaviour extends beyond the low-energy cases mentioned above, and also appears at higher energies, leading to singular features in the photoemission spectra and other dynamical correlation functions. The general spectral-function expressions derived in this paper were used in recent theoretical studies of the finite-energy singular features in photoemission of the organic compound tetrathiafulvalene-tetracyanoquinodimethane (TTF-TCNQ) metallic phase. They are based on a so-called pseudofermion dynamical theory (PDT), which allows us to systematically enumerate and describe the excitations in the Hubbard model starting from the Bethe ansatz, as well as to calculate the charge and spin object phase shifts appearing as exponents of the power laws. In particular, we concentrate on the spin-density m\\rightarrow 0 limit and on effects in the vicinity of the singular border lines, as well as close to half filling. Our studies take into account spectral contributions from types of microscopic processes that do not occur for finite values of the spin density. In addition, the specific processes involved in the spectral features of TTF-TCNQ are studied. Our results are useful for the further understanding of the unusual spectral properties observed in low-dimensional organic metals and also provide expressions for the one- and two-atom spectral functions of a correlated quantum system of ultracold fermionic atoms in a 1D optical lattice with on-site two-atom repulsion.

  5. Reduced density-matrix functional theory: Correlation and spectroscopy

    SciTech Connect

    Di Sabatino, S.; Romaniello, P.; Berger, J. A.; Reining, L.

    2015-07-14

    In this work, we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard dimer at 1/4 and 1/2 fillings as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison, we also report the results of the GW approximation, where the self-energy functional is approximated, but no further hypothesis is made concerning the approximations of the observables. In particular, we focus on the atomic limit, where the two sites of the dimer are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard dimer at 1/2 filling with or without a spin-symmetry-broken ground state allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in GW, the signature of strong correlation is present, when looking at the removal/addition energies and spectral function from the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover, we show how the spectroscopic properties change from one spin structure to the other.

  6. Molecular tests of the random phase approximation to the exchange-correlation energy functional

    NASA Astrophysics Data System (ADS)

    Furche, Filipp

    2001-11-01

    The exchange-correlation energy functional within the random phase approximation (RPA) is recast into an explicitly orbital-dependent form. A method to evaluate the functional in finite basis sets is introduced. The basis set dependence of the RPA correlation energy is analyzed. Extrapolation using large, correlation-consistent basis sets is essential for accurate estimates of RPA correlation energies. The potential energy curve of N2 is discussed. The RPA is found to recover most of the strong static correlation at large bond distance. Atomization energies of main-group molecules are rather uniformly underestimated by the RPA. The method performs better than generalized-gradient-type approximations (GGA's) only for some electron-rich systems. However, the RPA functional is free of error cancellation between exchange and correlation, and behaves qualitatively correct in the high-density limit, as is demonstrated by the coupling strength decomposition of the atomization energy of F2. The GGA short-range correlation correction to the RPA by Yan, Perdew, and Kurth [Phys. Rev. B 61, 16 430 (2000)] does not seem to improve atomization energies consistently.

  7. Isospin effects in two-particle correlation functions

    NASA Astrophysics Data System (ADS)

    Henzl, Vladimir; Henzlova, D.; Famiano, M.; Kilburn, M.; Lynch, W.; Coupland, D.; Elson, J.; Herlitzius, C.; Hudan, S.; Lee, J.; Lukyanov, S.; Rogers, A.; Sanetullaev, A.; de Souza, R.; Sobotka, L.; Sun, Z.; Tsang, B.; Vander Molen, A.; Verde, G.; Wallace, M.; Youngs, M.

    2008-04-01

    Dynamical and thermal properties of excited nuclear system produced during heavy ion collisions at intermediate incident energies can be studied by means of the intensity interferometry, which when applied to both charged particles (light charged particles and intermediate mass fragments) provide information about space-time properties of nuclear reactions. The shape of 2-particle correlation functions reflects the nature of the final state interaction and possible presence of a collective motion driven by the nuclear EoS. BUU simulations predict that the symmetry term of the EoS will affect the 2-proton correlation function, reflecting a more pronounced pre-equilibrium emission and shorter emission times when stiffer density dependence of the symmetry term is assumed. We will present preliminary results on the isospin effect on the 2-proton correlations measured in reactions ^40,48Ca+^40,48Ca at 80A MeV. The experiment was performed at the NSCL/MSU using High Resolution Array (HiRA) in coincidence with the 4pi array. This work is supported by the National Science Foundation under Grant Nos. PHY-0606007 and PHY-9977707.

  8. Atmospheric pollution measurement by optical cross correlation methods - A concept

    NASA Technical Reports Server (NTRS)

    Fisher, M. J.; Krause, F. R.

    1971-01-01

    Method combines standard spectroscopy with statistical cross correlation analysis of two narrow light beams for remote sensing to detect foreign matter of given particulate size and consistency. Method is applicable in studies of generation and motion of clouds, nuclear debris, ozone, and radiation belts.

  9. The use of copula functions for predictive analysis of correlations between extreme storm tides

    NASA Astrophysics Data System (ADS)

    Domino, Krzysztof; Błachowicz, Tomasz; Ciupak, Maurycy

    2014-11-01

    In this paper we present a method used in quantitative description of weakly predictable hydrological, extreme events at inland sea. Investigations for correlations between variations of individual measuring points, employing combined statistical methods, were carried out. As a main tool for this analysis we used a two-dimensional copula function sensitive for correlated extreme effects. Additionally, a new proposed methodology, based on Detrended Fluctuations Analysis (DFA) and Anomalous Diffusion (AD), was used for the prediction of negative and positive auto-correlations and associated optimum choice of copula functions. As a practical example we analysed maximum storm tides data recorded at five spatially separated places at the Baltic Sea. For the analysis we used Gumbel, Clayton, and Frank copula functions and introduced the reversed Clayton copula. The application of our research model is associated with modelling the risk of high storm tides and possible storm flooding.

  10. Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems

    NASA Astrophysics Data System (ADS)

    Casanova, David; Krylov, Anna I.

    2016-01-01

    A new method for quantifying the contributions of local excitation, charge resonance, and multiexciton configurations in correlated wave functions of multichromophoric systems is presented. The approach relies on fragment-localized orbitals and employs spin correlators. Its utility is illustrated by calculations on model clusters of hydrogen, ethylene, and tetracene molecules using adiabatic restricted-active-space configuration interaction wave functions. In addition to the wave function analysis, this approach provides a basis for a simple state-specific energy correction accounting for insufficient description of electron correlation. The decomposition scheme also allows one to compute energies of the diabatic states of the local excitonic, charge-resonance, and multi-excitonic character. The new method provides insight into electronic structure of multichromophoric systems and delivers valuable reference data for validating excitonic models.

  11. Phagocytic function in cyclists: correlation with catecholamines and cortisol.

    PubMed

    Ortega Rincón, E; Marchena, J M; García, J J; Schmidt, A; Schulz, T; Malpica, I; Rodríguez, A B; Barriga, C; Michna, H; Lötzerich, H

    2001-09-01

    Flow cytometer measurements were made of the basal variations in peripheral blood functional monocytes and granulocytes over the course of a training season (January to November) of a cycling team. Parallel determinations were made of plasma concentration of catecholamines (chromatography) and cortisol (RIA) in a search for neuroendocrine markers. The results showed the greatest phagocytic capacity to occur in the central months (March, May, and July), coinciding with the greatest number and highest level of competitive events with good correlation with a peak in epinephrine during these months (r(2) = 0.998 for monocytes and r(2) = 0.674 for granulocytes). No good correlations were found between phagocytosis and norepinephrine or cortisol. The highest values for phagocytosis and epinephrine concentration were found in May. These results suggest that blood epinephrine concentration could be a good neuroendocrine marker of sportspeople's phagocytic response. PMID:11509500

  12. Efficient self-consistent DFT calculation of nondynamic correlation based on the B05 method

    PubMed Central

    Proynov, Emil; Shao, Yihan; Kong, Jing

    2010-01-01

    Becke’s B05 method of describing nondynamic electron correlation in Density Functional Theory is implemented self-consistently with computational efficiency. Important modifications of the method are proposed in order to make the self-consistency feasible. Resolution-of-identity technique is used to reduce dramatically the cost of the required exact-exchange energy density. The method is briefly validated on a variety of properties. It describes accurately for the first time the subtle energetics of the NO dimer, an exemplary system of strong nondynamic correlation. The efficient algorithm for the exact-exchange energy density can be applied to other functionals that use this quantity. PMID:20640046

  13. Detrended Partial-Cross-Correlation Analysis: A New Method for Analyzing Correlations in Complex System

    PubMed Central

    Yuan, Naiming; Fu, Zuntao; Zhang, Huan; Piao, Lin; Xoplaki, Elena; Luterbacher, Juerg

    2015-01-01

    In this paper, a new method, detrended partial-cross-correlation analysis (DPCCA), is proposed. Based on detrended cross-correlation analysis (DCCA), this method is improved by including partial-correlation technique, which can be applied to quantify the relations of two non-stationary signals (with influences of other signals removed) on different time scales. We illustrate the advantages of this method by performing two numerical tests. Test I shows the advantages of DPCCA in handling non-stationary signals, while Test II reveals the “intrinsic” relations between two considered time series with potential influences of other unconsidered signals removed. To further show the utility of DPCCA in natural complex systems, we provide new evidence on the winter-time Pacific Decadal Oscillation (PDO) and the winter-time Nino3 Sea Surface Temperature Anomaly (Nino3-SSTA) affecting the Summer Rainfall over the middle-lower reaches of the Yangtze River (SRYR). By applying DPCCA, better significant correlations between SRYR and Nino3-SSTA on time scales of 6 ~ 8 years are found over the period 1951 ~ 2012, while significant correlations between SRYR and PDO on time scales of 35 years arise. With these physically explainable results, we have confidence that DPCCA is an useful method in addressing complex systems. PMID:25634341

  14. Noise cross correlation functions in a noisy region

    NASA Astrophysics Data System (ADS)

    Gaudot, I.; Beucler, E.; Mocquet, A.; Schimmel, M.; Le Feuvre, M.; Leparoux, D.; Côte, P.

    2013-12-01

    The geology of the western France can be roughly split into two main domains: the Armorican massif that contains imprints of the old Cadomian and Variscan orogens; and the Bay of Biscay which present signatures of more recent tectonic events closely related to the opening of North Atlantic ocean. Due to the lack of seismic stations deployment, it exists very few pictures of the deep structures below the Armorican Massif and the Bay of Biscay. Recently, a broadband array of seismometers has been deployed over the south and west of France, providing a good opportunity to get reliable images at depth. Since the region is surrounded by the seas, the seismic ambient noise tomography technique has been proposed to reveal the crustal and uppermost mantle features beneath this area. The first step consists in the computation of noise correlation functions (NCFs) between each station pairs. The ability to obtain empirical Green's functions from NCFs relies on the efficiency of the randomization. Classic ambient noise tomography studies use long-time series (typically several months) to help the randomization including all the scattering effects due to Earth's heterogeneities. However, additionnal signal processing steps such as temporal and/or spectral whitening are most often required for the signals to be representative of a random wavefield. These techniques rely on nonlinear operations which corrupt the integrity of the original record. In the literature, alternatives have been proposed to avoid, at least partially, such non linear operations. One of them is the instantaneous phase cross correlation (PCC). This correlation technique is intrinsically little sensitive to large amplitude transient signals. Using a set of data from a temporary broad band array, we explore the features of the PCC as compared to the time domain geometrically normalized cross correlation (CCGN). In the 0.02Hz-1Hz frequency band, different time series are extracted to investigate the effects of

  15. Adiabatic Approximation of the Correlation Function in the Density-Functional Treatment of Ionization Processes

    SciTech Connect

    Wilken, F.; Bauer, D.

    2006-11-17

    The ionization of a one-dimensional model helium atom in short laser pulses using time-dependent density-functional theory is investigated. We calculate ionization probabilities as a function of laser intensity by approximating the correlation function of the system adiabatically with an explicit dependence on the fractional number of bound electrons. For the correlation potential we take the derivative discontinuity at integer numbers of bound electrons explicitly into account. This approach reproduces ionization probabilities from the solution of the time-dependent Schroedinger equation, in particular, the so-called knee due to nonsequential ionization.

  16. Distance correlation methods for discovering associations in large astrophysical databases

    SciTech Connect

    Martínez-Gómez, Elizabeth; Richards, Mercedes T.; Richards, Donald St. P. E-mail: mrichards@astro.psu.edu

    2014-01-20

    High-dimensional, large-sample astrophysical databases of galaxy clusters, such as the Chandra Deep Field South COMBO-17 database, provide measurements on many variables for thousands of galaxies and a range of redshifts. Current understanding of galaxy formation and evolution rests sensitively on relationships between different astrophysical variables; hence an ability to detect and verify associations or correlations between variables is important in astrophysical research. In this paper, we apply a recently defined statistical measure called the distance correlation coefficient, which can be used to identify new associations and correlations between astrophysical variables. The distance correlation coefficient applies to variables of any dimension, can be used to determine smaller sets of variables that provide equivalent astrophysical information, is zero only when variables are independent, and is capable of detecting nonlinear associations that are undetectable by the classical Pearson correlation coefficient. Hence, the distance correlation coefficient provides more information than the Pearson coefficient. We analyze numerous pairs of variables in the COMBO-17 database with the distance correlation method and with the maximal information coefficient. We show that the Pearson coefficient can be estimated with higher accuracy from the corresponding distance correlation coefficient than from the maximal information coefficient. For given values of the Pearson coefficient, the distance correlation method has a greater ability than the maximal information coefficient to resolve astrophysical data into highly concentrated horseshoe- or V-shapes, which enhances classification and pattern identification. These results are observed over a range of redshifts beyond the local universe and for galaxies from elliptical to spiral.

  17. Time-dependent many-variable variational Monte Carlo method for nonequilibrium strongly correlated electron systems

    NASA Astrophysics Data System (ADS)

    Ido, Kota; Ohgoe, Takahiro; Imada, Masatoshi

    2015-12-01

    We develop a time-dependent variational Monte Carlo (t-VMC) method for quantum dynamics of strongly correlated electrons. The t-VMC method has been recently applied to bosonic systems and quantum spin systems. Here we propose a time-dependent trial wave function with many variational parameters, which is suitable for nonequilibrium strongly correlated electron systems. As the trial state, we adopt the generalized pair-product wave function with correlation factors and quantum-number projections. This trial wave function has been proven to accurately describe ground states of strongly correlated electron systems. To show the accuracy and efficiency of our trial wave function in nonequilibrium states as well, we present our benchmark results for relaxation dynamics during and after interaction quench protocols of fermionic Hubbard models. We find that our trial wave function well reproduces the exact results for the time evolution of physical quantities such as energy, momentum distribution, spin structure factor, and superconducting correlations. These results show that the t-VMC with our trial wave function offers an efficient and accurate way to study challenging problems of nonequilibrium dynamics in strongly correlated electron systems.

  18. Relaxation method of compensation in an optical correlator

    NASA Technical Reports Server (NTRS)

    Juday, Richard D.; Daiuto, Brian J.

    1987-01-01

    An iterative method is proposed for the sharpening of programmable filters in a 4-f optical correlator. Continuously variable spatial light modulators (SLMs) permit the fine adjustment of optical processing filters so as to compensate for the departures from ideal behavior of a real optical system. Although motivated by the development of continuously variable phase-only SLMs, the proposed sharpening method is also applicable to amplitude modulators and, with appropriate adjustments, to binary modulators as well. A computer simulation is presented that illustrates the potential effectiveness of the method: an image is placed on the input to the correlator, and its corresponding phase-only filter is adjusted (allowed to relax) so as to produce a progressively brighter and more centralized peak in the correlation plane. The technique is highly robust against the form of the system's departure from ideal behavior.

  19. A correlated empirical mode decomposition method for partial discharge signal denoising

    NASA Astrophysics Data System (ADS)

    Tang, Ya-Wen; Tai, Cheng-Chi; Su, Ching-Chau; Chen, Chien-Yi; Chen, Jiann-Fuh

    2010-08-01

    Empirical mode decomposition (EMD) is a signal processing method used to extract intrinsic mode functions (IMFs) from a complicated signal. For a measurement with two or more correlated inputs, finding and capturing the correlated IMFs is a critical challenge that must be confronted. In this paper, a new correlated EMD method is proposed. The cross-correlation method was employed to determine dependence between the IMFs. To verify feasibility, an analysis was performed on simulated test signals and practically measured partial discharge (PD) signals collected from several acoustic emission sensors. At the surface of the gas-insulated transmission line, the PD signal arrived at the AE sensors with varying time delays and unique mechanism vibrations. Following an abnormal detection using the standard-deviation variation, the PD signal and the background signal of each sensor were applied using the correlated-EMD method. A twice correlated-EMD calculation was applied to the signals for the purpose of noise elimination. In addition, the unwanted low-frequency IMFs induced from the EMD calculations were excluded. The experimental results reveal that the correlated-EMD method performs well on both selecting and denoising the correlated IMFs. The results further provide analysis on correlated-input applications with a precise signal completely induced from the disturbance.

  20. Pion correlations as a function of atomic mass in heavy ion collisions

    SciTech Connect

    Chacon, A.D.

    1989-11-26

    The method of two pion interferometry was used to obtain source-size and lifetime parameters for the pions produced in heavy ion collisions. The systems used were 1.70 {center dot} A GeV {sup 56}Fe + Fe, 1.82 {center dot} A GeV {sup 40}Ar + KCl and 1.54 {center dot} A GeV {sup 93}Nb + Nb, allowing for a search for dependences on the atomic number. Two acceptances (centered, in the lab., at {approximately} 0{degrees} and 45{degrees}) were used for each system, allowing a search for dependences on the viewing angle. The correlation functions were calculated by comparing the data samples to background (or reference) samples made using the method of event mixing, where pions from different events are combined to produce a data sample in which the Bose-Einstein correlation effect is absent. The effect of the correlation function on the background samples is calculated, and a method for weighting the events to remove the residual correlation effect is presented. The effect of the spectrometer design on the measured correlation functions is discussed, as are methods for correcting for these effects during the data analysis. 58 refs., 39 figs., 18 tabs.

  1. Functional connectivity correlates of response inhibition impairment in anorexia nervosa.

    PubMed

    Collantoni, Enrico; Michelon, Silvia; Tenconi, Elena; Degortes, Daniela; Titton, Francesca; Manara, Renzo; Clementi, Maurizio; Pinato, Claudia; Forzan, Monica; Cassina, Matteo; Santonastaso, Paolo; Favaro, Angela

    2016-01-30

    Anorexia nervosa (AN) is a disorder characterized by high levels of cognitive control and behavioral perseveration. The present study aims at exploring inhibitory control abilities and their functional connectivity correlates in patients with AN. Inhibitory control - an executive function that allows the realization of adaptive behavior according to environmental contingencies - has been assessed by means of the Stop-Signal paradigm. The study involved 155 patients with lifetime AN and 102 healthy women. A subsample underwent resting-state functional magnetic resonance imaging and was genotyped for COMT and 5-HTTLPR polymorphisms. AN patients showed an impaired response inhibition and a disruption of the functional connectivity of the ventral attention circuit, a neural network implicated in behavioral response when a stimulus occurs unexpected. The 5-HTTLPR genotype appears to significantly interact with the functional connectivity of ventral attention network in explaining task performance in both patients and controls, suggesting a role of the serotoninergic system in mechanisms of response selection. The disruption of the ventral attention network in patients with AN suggests lower efficiency of bottom-up signal filtering, which might be involved in difficulties to adapt behavioral responses to environmental needs. Our findings deserve further research to confirm their scientific and therapeutic implications. PMID:26655584

  2. Methods for jet studies with three-particle correlations

    SciTech Connect

    Pruneau, Claude A.

    2006-12-15

    We present a method based on three-particle azimuthal correlation cumulants for studying jet interactions with the medium produced in heavy ion collisions (at RHIC) where jets cannot be reconstructed on an event-by-event basis with conventional jet-finding algorithms. The method is specifically designed to distinguish a range of jet interaction mechanisms such as Mach cone emission, gluon Cerenkov emission, jet scattering, and jet broadening. We describe how anisotropic flow contributions of second order (e.g., v{sub 2}{sup 2}) are suppressed in three-particle azimuthal correlation cumulants, and discuss specific model representations of dijets, away-side scattering, and Mach cone emission.

  3. Dynamical correlation functions of the 1D Bose gas (Lieb Liniger model)

    NASA Astrophysics Data System (ADS)

    Caux, Jean-Sebastien; Calabrese, Pasquale

    2007-03-01

    The momentum- and frequency-dependent correlation functions (one-body and density-density) of the one-dimensional interacting Bose gas (Lieb-Liniger model) are obtained for any value (repulsive or attractive) of the interaction parameter. In the repulsive regime, we use the Algebraic Bethe Ansatz and the ABACUS method to reconstruct the correlators to high accuracy for systems with finite but large numbers of particles. For attractive interactions, the correlations are computed analytically. Our results are discussed, with particular emphasis on their applications to quasi-one-dimensional atomic gases.

  4. Correlation functions as a tool for protein modeling and structure analysis.

    PubMed Central

    Böhm, G.; Jaenicke, R.

    1992-01-01

    Proteins present unique folding structures whose conformations are determined primarily by their amino acid sequences. At present, there is no algorithm that would correlate the sequences with the structures determined by X-ray analysis or NMR. Comparative modeling of a new protein sequence based on the known structure of a functionally related protein promises to yield model structures that may provide relevant properties of the protein. To analyze the quality of a model structure, a set of correlation functions was derived from calculations on a subset of proteins from the structure database. Twenty-three highly resolved protein structures with resolutions of at least 1.7 A from various protein families were used as the primary database. The purpose of this initial work was to find highly sensitive functions (including statistical error limits for the parameters) that describe properties of "real" proteins. Each correlation described is characterized by the correlation coefficient, the parameters for linear or nonlinear regression (coefficients of the equation), standard deviation and variance, and the confidence limits describing the statistical probability for values to occur within these limits, e.g., the natural variability of the property under examination. In addition, a method was developed for creating reasonably misfolded proteins. The ability of a correlation function to discriminate between the native structure and the misfolded conformations is expressed by the reliability index, which indicates the sensitivity of a correlation function. The term correlation functions thus summarizes a variety of efforts to find a mathematical description for the properties of protein structures, for their correlation, and for their significance. PMID:1303745

  5. Hydrodynamic waves and correlation functions in dusty plasmas

    SciTech Connect

    Wang, X.; Bhattacharjee, A.

    1997-11-01

    A hydrodynamic description of strongly coupled dusty plasmas is given when physical quantities vary slowly in space and time and the system can be assumed to be in local thermodynamic equilibrium. The linear waves in such a system are analyzed. In particular, a dispersion equation is derived for low-frequency dust acoustic waves, including collisional damping effects, and compared with experimental results. The linear response of the system is calculated from the fluctuation-dissipation theorem and the hydrodynamic equations. The requirement that these two calculations coincide constrains the particle correlation function for slowly varying perturbations. It is shown that in the presence of weakly damped, long-wavelength dust-acoustic waves, the dust autocorrelation function is of the Debye{endash}H{umlt u}ckel form and the characteristic shielding distance is the dust Debye length. {copyright} {ital 1997 American Institute of Physics.}

  6. Omega from the anisotropy of the redshift correlation function

    NASA Technical Reports Server (NTRS)

    Hamilton, A. J. S.

    1993-01-01

    Peculiar velocities distort the correlation function of galaxies observed in redshift space. In the large scale, linear regime, the distortion takes a characteristic quadrupole plus hexadecapole form, with the amplitude of the distortion depending on the cosmological density parameter omega. Preliminary measurements are reported here of the harmonics of the correlation function in the CfA, SSRS, and IRAS 2 Jansky redshift surveys. The observed behavior of the harmonics agrees qualitatively with the predictions of linear theory on large scales in every survey. However, real anisotropy in the galaxy distribution induces large fluctuations in samples which do not yet probe a sufficiently fair volume of the Universe. In the CfA 14.5 sample in particular, the Great Wall induces a large negative quadrupole, which taken at face value implies an unrealistically large omega 20. The IRAS 2 Jy survey, which covers a substantially larger volume than the optical surveys and is less affected by fingers-of-god, yields a more reliable and believable value, omega = 0.5 sup +.5 sub -.25.

  7. Correlation functions from a unified variational principle: Trial Lie groups

    NASA Astrophysics Data System (ADS)

    Balian, R.; Vénéroni, M.

    2015-11-01

    Time-dependent expectation values and correlation functions for many-body quantum systems are evaluated by means of a unified variational principle. It optimizes a generating functional depending on sources associated with the observables of interest. It is built by imposing through Lagrange multipliers constraints that account for the initial state (at equilibrium or off equilibrium) and for the backward Heisenberg evolution of the observables. The trial objects are respectively akin to a density operator and to an operator involving the observables of interest and the sources. We work out here the case where trial spaces constitute Lie groups. This choice reduces the original degrees of freedom to those of the underlying Lie algebra, consisting of simple observables; the resulting objects are labeled by the indices of a basis of this algebra. Explicit results are obtained by expanding in powers of the sources. Zeroth and first orders provide thermodynamic quantities and expectation values in the form of mean-field approximations, with dynamical equations having a classical Lie-Poisson structure. At second order, the variational expression for two-time correlation functions separates-as does its exact counterpart-the approximate dynamics of the observables from the approximate correlations in the initial state. Two building blocks are involved: (i) a commutation matrix which stems from the structure constants of the Lie algebra; and (ii) the second-derivative matrix of a free-energy function. The diagonalization of both matrices, required for practical calculations, is worked out, in a way analogous to the standard RPA. The ensuing structure of the variational formulae is the same as for a system of non-interacting bosons (or of harmonic oscillators) plus, at non-zero temperature, classical Gaussian variables. This property is explained by mapping the original Lie algebra onto a simpler Lie algebra. The results, valid for any trial Lie group, fulfill consistency

  8. Capturing correlations in chaotic diffusion by approximation methods.

    PubMed

    Knight, Georgie; Klages, Rainer

    2011-10-01

    We investigate three different methods for systematically approximating the diffusion coefficient of a deterministic random walk on the line that contains dynamical correlations that change irregularly under parameter variation. Capturing these correlations by incorporating higher-order terms, all schemes converge to the analytically exact result. Two of these methods are based on expanding the Taylor-Green-Kubo formula for diffusion, while the third method approximates Markov partitions and transition matrices by using a slight variation of the escape rate theory of chaotic diffusion. We check the practicability of the different methods by working them out analytically and numerically for a simple one-dimensional map, study their convergence, and critically discuss their usefulness in identifying a possible fractal instability of parameter-dependent diffusion, in the case of dynamics where exact results for the diffusion coefficient are not available. PMID:22181115

  9. Probing the twist-3 multi-gluon correlation functions by p↑p → DX

    NASA Astrophysics Data System (ADS)

    Koike, Yuji; Yoshida, Shinsuke

    2011-05-01

    We study the single spin asymmetry (SSA) for the D-meson production ADN in the pp collision, p↑p → DX in the framework of the collinear factorization. Since the charm quark is mainly produced through the cbar c-pair creation from the gluon-fusion process, this is an ideal process to probe the twist-3 triple-gluon correlation functions in the polarized nucleon. We derive the corresponding cross section formula for the contribution of the triple-gluon correlation function to ADN in p↑p → DX, applying the method developed for ep↑ → eDX in our previous study. As in the case of ep↑ → eDX, our result differs from a previous study in the literature.We will also present a simple estimate of the triple-gluon correlation functions based on the preliminary data on ADN by RHIC.

  10. Sample-to-sample variations and biases in estimates of two-point correlation functions

    NASA Astrophysics Data System (ADS)

    Itoh, Makoto; Suginohara, Tatsushi; Suto, Yasushi

    1992-10-01

    A quantitative estimate of the sample-to-sample variations of two-point correlation functions was obtained by extracting subsamples from N-body simulation data, and the extent to which these subsamples reproduce the correlation functions estimated from the entire data was examined. The method used was more direct than that used in the studies of Barrow et al. (1984) and Ling et al. (1986): rather than estimating the variations of the correlation functions from pseudosamples which were created from single data sets as has been done in the previous investigations, several independent ensembles with different geometries were created in the present study. Thus, the problem was assessed more quantitatively and precisely.

  11. Insights on why graphic correlation (Shaw's method) works.

    USGS Publications Warehouse

    Edwards, L.E.

    1984-01-01

    In 1964 A.B.Shaw presented a method of correlating fossilferous sedimentary rocks based on interpretation of graphic plots of first- and last-occurrences of taxa. Because there is no way to determine the true total ranges of fossil taxa, it is instructive to test the accuracy of the method using hypothetical datasets. The dataset used here consists of 16 taxa in six sections with differing known rates of rock accumulation. In all graphs, a single straight-line correlation was a reasonable interpretation. The resulting ranges after the first and third rounds of compositing reproduce the 'true' ranges but with small errors. Slight errors in the positioning of individual correlation lines are more likely to lengthen ranges artificially than to shorten them. Shaw's method works well because, whereas actually sampled ranges will be shorter than true ranges, errors in correlation will be likely to extend some ranges. This or any exercise using simulated data is useful only if the hypothetical situation resembles real geologic situations and if insights derived from the hypothetical dataset provide insights into real situations. The method is only as good as the available data. -Author

  12. An Explicitly Correlated Wavelet Method for the Electronic Schroedinger Equation

    SciTech Connect

    Bachmayr, Markus

    2010-09-30

    A discretization for an explicitly correlated formulation of the electronic Schroedinger equation based on hyperbolic wavelets and exponential sum approximations of potentials is described, covering mathematical results as well as algorithmic realization, and discussing in particular the potential of methods of this type for parallel computing.

  13. Multi-configurational explicitly correlated wave functions for the study of confined many electron atoms

    NASA Astrophysics Data System (ADS)

    Sarsa, A.; Buendía, E.; Gálvez, F. J.

    2016-07-01

    Explicitly correlated wave functions to study confined atoms under impenetrable spherical walls have been obtained. Configuration mixing and a correlation factor are included in the variational ansatz. The behaviors of the ground state and some low-lying excited states of He, Be, B and C atoms with the confinement size are analyzed. Level crossing with confinement is found for some cases. This effect is analyzed in terms of the single particle energy of the occupied orbitals. The multi-configuration parameterized optimized effective potential method is employed with a cut-off factor to account for Dirichlet boundary conditions. The variational Monte Carlo method is used to deal with explicitly correlated wave functions.

  14. Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions

    NASA Astrophysics Data System (ADS)

    Van Raemdonck, Mario; Alcoba, Diego R.; Poelmans, Ward; De Baerdemacker, Stijn; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E.; Van Neck, Dimitri; Bultinck, Patrick

    2015-09-01

    A class of polynomial scaling methods that approximate Doubly Occupied Configuration Interaction (DOCI) wave functions and improve the description of dynamic correlation is introduced. The accuracy of the resulting wave functions is analysed by comparing energies and studying the overlap between the newly developed methods and full configuration interaction wave functions, showing that a low energy does not necessarily entail a good approximation of the exact wave function. Due to the dependence of DOCI wave functions on the single-particle basis chosen, several orbital optimisation algorithms are introduced. An energy-based algorithm using the simulated annealing method is used as a benchmark. As a computationally more affordable alternative, a seniority number minimising algorithm is developed and compared to the energy based one revealing that the seniority minimising orbital set performs well. Given a well-chosen orbital basis, it is shown that the newly developed DOCI based wave functions are especially suitable for the computationally efficient description of static correlation and to lesser extent dynamic correlation.

  15. Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions.

    PubMed

    Van Raemdonck, Mario; Alcoba, Diego R; Poelmans, Ward; De Baerdemacker, Stijn; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E; Van Neck, Dimitri; Bultinck, Patrick

    2015-09-14

    A class of polynomial scaling methods that approximate Doubly Occupied Configuration Interaction (DOCI) wave functions and improve the description of dynamic correlation is introduced. The accuracy of the resulting wave functions is analysed by comparing energies and studying the overlap between the newly developed methods and full configuration interaction wave functions, showing that a low energy does not necessarily entail a good approximation of the exact wave function. Due to the dependence of DOCI wave functions on the single-particle basis chosen, several orbital optimisation algorithms are introduced. An energy-based algorithm using the simulated annealing method is used as a benchmark. As a computationally more affordable alternative, a seniority number minimising algorithm is developed and compared to the energy based one revealing that the seniority minimising orbital set performs well. Given a well-chosen orbital basis, it is shown that the newly developed DOCI based wave functions are especially suitable for the computationally efficient description of static correlation and to lesser extent dynamic correlation. PMID:26374017

  16. Fish Functional Traits Correlated with Environmental Variables in a Temperate Biodiversity Hotspot

    PubMed Central

    Keck, Benjamin P.; Marion, Zachary H.; Martin, Derek J.; Kaufman, Jason C.; Harden, Carol P.; Schwartz, John S.; Strange, Richard J.

    2014-01-01

    The global biodiversity crisis has invigorated the search for generalized patterns in most disciplines within the natural sciences. Studies based on organismal functional traits attempt to broaden implications of results by identifying the response of functional traits, instead of taxonomic units, to environmental variables. Determining the functional trait responses enables more direct comparisons with, or predictions for, communities of different taxonomic composition. The North American freshwater fish fauna is both diverse and increasingly imperiled through human mediated disturbances, including climate change. The Tennessee River, USA, contains one of the most diverse assemblages of freshwater fish in North America and has more imperiled species than other rivers, but there has been no trait-based study of community structure in the system. We identified 211 localities in the upper Tennessee River that were sampled by the Tennessee Valley Authority between 2009 and 2011 and compiled fish functional traits for the observed species and environmental variables for each locality. Using fourth corner analysis, we identified significant correlations between many fish functional traits and environmental variables. Functional traits associated with an opportunistic life history strategy were correlated with localities subject to greater land use disturbance and less flow regulation, while functional traits associated with a periodic life history strategy were correlated with localities subject to regular disturbance and regulated flow. These are patterns observed at the continental scale, highlighting the generalizability of trait-based methods. Contrary to studies that found no community structure differences when considering riparian buffer zones, we found that fish functional traits were correlated with different environmental variables between analyses with buffer zones vs. entire catchment area land cover proportions. Using existing databases and fourth corner

  17. A model study of short range correlations with a multi determinantal method

    NASA Astrophysics Data System (ADS)

    Puddu, Giovanni

    2006-11-01

    Using a simple model of fermions interacting with a strong short range repulsive potential, we discuss how short range correlations can be described with a linear combination of Slater determinants using variational methods. The many-body wavefunction obtained in this way is used to evaluate the two-particle correlation function which shows the typical depletion at distances between particles comparable with the range of the repulsive potential.

  18. Patching the Exchange-Correlation Potential in Density Functional Theory.

    PubMed

    Huang, Chen

    2016-05-10

    A method for directly patching exchange-correlation (XC) potentials in materials is derived. The electron density of a system is partitioned into subsystem densities by dividing its Kohn-Sham (KS) potential among the subsystems. Inside each subsystem, its projected KS potential is required to become the total system's KS potential. This requirement, together with the nearsightedness principle of electronic matters, ensures that the electronic structures inside subsystems can be good approximations to the total system's electronic structure. The nearsightedness principle also ensures that subsystem densities could be well localized in their regions, making it possible to use high-level methods to invert the XC potentials for subsystem densities. Two XC patching methods are developed. In the local XC patching method, the total system's XC potential is improved in the cluster region. We show that the coupling between a cluster and its environment is important for achieving a fast convergence of the electronic structure in the cluster region. In the global XC patching method, we discuss how to patch the subsystem XC potentials to construct the XC potential in the total system, aiming to scale up high-level quantum mechanics simulations of materials. Proof-of-principle examples are given. PMID:27049843

  19. A maximum likelihood approach to estimating correlation functions

    SciTech Connect

    Baxter, Eric Jones; Rozo, Eduardo

    2013-12-10

    We define a maximum likelihood (ML for short) estimator for the correlation function, ξ, that uses the same pair counting observables (D, R, DD, DR, RR) as the standard Landy and Szalay (LS for short) estimator. The ML estimator outperforms the LS estimator in that it results in smaller measurement errors at any fixed random point density. Put another way, the ML estimator can reach the same precision as the LS estimator with a significantly smaller random point catalog. Moreover, these gains are achieved without significantly increasing the computational requirements for estimating ξ. We quantify the relative improvement of the ML estimator over the LS estimator and discuss the regimes under which these improvements are most significant. We present a short guide on how to implement the ML estimator and emphasize that the code alterations required to switch from an LS to an ML estimator are minimal.

  20. Functional Cortical Network in Alpha Band Correlates with Social Bargaining

    PubMed Central

    Billeke, Pablo; Zamorano, Francisco; Chavez, Mario; Cosmelli, Diego; Aboitiz, Francisco

    2014-01-01

    Solving demanding tasks requires fast and flexible coordination among different brain areas. Everyday examples of this are the social dilemmas in which goals tend to clash, requiring one to weigh alternative courses of action in limited time. In spite of this fact, there are few studies that directly address the dynamics of flexible brain network integration during social interaction. To study the preceding, we carried out EEG recordings while subjects played a repeated version of the Ultimatum Game in both human (social) and computer (non-social) conditions. We found phase synchrony (inter-site-phase-clustering) modulation in alpha band that was specific to the human condition and independent of power modulation. The strength and patterns of the inter-site-phase-clustering of the cortical networks were also modulated, and these modulations were mainly in frontal and parietal regions. Moreover, changes in the individuals’ alpha network structure correlated with the risk of the offers made only in social conditions. This correlation was independent of changes in power and inter-site-phase-clustering strength. Our results indicate that, when subjects believe they are participating in a social interaction, a specific modulation of functional cortical networks in alpha band takes place, suggesting that phase synchrony of alpha oscillations could serve as a mechanism by which different brain areas flexibly interact in order to adapt ongoing behavior in socially demanding contexts. PMID:25286240

  1. Intra-Die Spatial Correlation Extraction with Maximum Likelihood Estimation Method for Multiple Test Chips

    NASA Astrophysics Data System (ADS)

    Fu, Qiang; Luk, Wai-Shing; Tao, Jun; Zeng, Xuan; Cai, Wei

    In this paper, a novel intra-die spatial correlation extraction method referred to as MLEMTC (Maximum Likelihood Estimation for Multiple Test Chips) is presented. In the MLEMTC method, a joint likelihood function is formulated by multiplying the set of individual likelihood functions for all test chips. This joint likelihood function is then maximized to extract a unique group of parameter values of a single spatial correlation function, which can be used for statistical circuit analysis and design. Moreover, to deal with the purely random component and measurement error contained in measurement data, the spatial correlation function combined with the correlation of white noise is used in the extraction, which significantly improves the accuracy of the extraction results. Furthermore, an LU decomposition based technique is developed to calculate the log-determinant of the positive definite matrix within the likelihood function, which solves the numerical stability problem encountered in the direct calculation. Experimental results have shown that the proposed method is efficient and practical.

  2. A robust correlation method to detect heterogeneous heart valve symptoms

    NASA Astrophysics Data System (ADS)

    Suboh, Mohd Zubir; Mansor, Muhammad Naufal; Junoh, Ahmad Kadri; Daud, Wan Suhana Wan; Muhamad, Wan Zuki Azman Wan; Idris, Azrini

    2015-05-01

    Heart valve disease affects a large number of patients. During the past decade, major advances have occurred in diagnostic techniques of heart valve disease. In this paper, we present an alternative method in classifying heart valve disease using correlation analysis and neural network classifier based on heart sound signal. The heart sound signals used in this study were taken from heart sound manipulator software. First, the signal was converted into frequency domain. Then, power spectrum of the sample is determined and cross-correlated with a reference sample (also in power spectrum form) to get different pattern of correlation plot. Seven different heart sounds of normal and other abnormal sounds from heart valve disease were classified into their classes. The result shows that 98.70% of the samples had been correctly classified by the system.

  3. A density functional for core-valence correlation energy

    NASA Astrophysics Data System (ADS)

    Ranasinghe, Duminda S.; Frisch, Michael J.; Petersson, George A.

    2015-12-01

    A density functional, ɛCV-DFT(ρc, ρv), describing the core-valence correlation energy has been constructed as a linear combination of ɛLY Pcorr(ρc), ɛV WN5corr(ρc, ρv), ɛPBEcorr(ρc, ρv), ɛSlaterex(ρc, ρv), ɛHCTHex(ρc, ρv), ɛHFex(ρc, ρv), and F CV -DFT (" separators=" N i , Z i ) , a function of the nuclear charges. This functional, with 6 adjustable parameters, reproduces (±0.27 kcal/mol rms error) a benchmark set of 194 chemical energy changes including 9 electron affinities, 18 ionization potentials, and 167 total atomization energies covering the first- and second-rows of the periodic table. This is almost twice the rms error (±0.16 kcal/mol) obtained with CCSD(T)/MTsmall calculations, but less than half the rms error (±0.65 kcal/mol) obtained with MP2/GTlargeXP calculations, and somewhat smaller than the rms error (±0.39 kcal/mol) obtained with CCSD/MTsmall calculations. The largest positive and negative errors from ɛCV-DFT(ρc, ρv) were 0.88 and -0.75 kcal/mol with the set of 194 core-valence energy changes ranging from +3.76 kcal/mol for the total atomization energy of propyne to -9.05 kcal/mol for the double ionization of Mg. Evaluation of the ɛCV-DFT(ρc, ρv) functional requires less time than a single SCF iteration, and the accuracy is adequate for any model chemistry based on the CCSD(T) level of theory.

  4. A density functional for core-valence correlation energy.

    PubMed

    Ranasinghe, Duminda S; Frisch, Michael J; Petersson, George A

    2015-12-01

    A density functional, εCV-DFT(ρc, ρv), describing the core-valence correlation energy has been constructed as a linear combination of εLY P (corr)(ρc), εV WN5 (corr)(ρc, ρv), εPBE (corr)(ρc, ρv), εSlater (ex)(ρc, ρv), εHCTH (ex)(ρc, ρv), εHF (ex)(ρc, ρv), and FCV-DFTNi,Zi, a function of the nuclear charges. This functional, with 6 adjustable parameters, reproduces (±0.27 kcal/mol rms error) a benchmark set of 194 chemical energy changes including 9 electron affinities, 18 ionization potentials, and 167 total atomization energies covering the first- and second-rows of the periodic table. This is almost twice the rms error (±0.16 kcal/mol) obtained with CCSD(T)/MTsmall calculations, but less than half the rms error (±0.65 kcal/mol) obtained with MP2/GTlargeXP calculations, and somewhat smaller than the rms error (±0.39 kcal/mol) obtained with CCSD/MTsmall calculations. The largest positive and negative errors from εCV-DFT(ρc, ρv) were 0.88 and -0.75 kcal/mol with the set of 194 core-valence energy changes ranging from +3.76 kcal/mol for the total atomization energy of propyne to -9.05 kcal/mol for the double ionization of Mg. Evaluation of the εCV-DFT(ρc, ρv) functional requires less time than a single SCF iteration, and the accuracy is adequate for any model chemistry based on the CCSD(T) level of theory. PMID:26646873

  5. Extension of the spatial autocorrelation (SPAC) method to mixed-component correlations of surface waves

    USGS Publications Warehouse

    Haney, Matthew M.; Mikesell, T. Dylan; van Wijk, Kasper; Nakahara, Hisashi

    2012-01-01

    Using ambient seismic noise for imaging subsurface structure dates back to the development of the spatial autocorrelation (SPAC) method in the 1950s. We present a theoretical analysis of the SPAC method for multicomponent recordings of surface waves to determine the complete 3 × 3 matrix of correlations between all pairs of three-component motions, called the correlation matrix. In the case of isotropic incidence, when either Rayleigh or Love waves arrive from all directions with equal power, the only non-zero off-diagonal terms in the matrix are the vertical–radial (ZR) and radial–vertical (RZ) correlations in the presence of Rayleigh waves. Such combinations were not considered in the development of the SPAC method. The method originally addressed the vertical–vertical (ZZ), RR and TT correlations, hence the name spatial autocorrelation. The theoretical expressions we derive for the ZR and RZ correlations offer additional ways to measure Rayleigh wave dispersion within the SPAC framework. Expanding on the results for isotropic incidence, we derive the complete correlation matrix in the case of generally anisotropic incidence. We show that the ZR and RZ correlations have advantageous properties in the presence of an out-of-plane directional wavefield compared to ZZ and RR correlations. We apply the results for mixed-component correlations to a data set from Akutan Volcano, Alaska and find consistent estimates of Rayleigh wave phase velocity from ZR compared to ZZ correlations. This work together with the recently discovered connections between the SPAC method and time-domain correlations of ambient noise provide further insights into the retrieval of surface wave Green’s functions from seismic noise.

  6. Mitigating systematic errors in angular correlation function measurements from wide field surveys

    NASA Astrophysics Data System (ADS)

    Morrison, C. B.; Hildebrandt, H.

    2015-12-01

    We present an investigation into the effects of survey systematics such as varying depth, point spread function size, and extinction on the galaxy selection and correlation in photometric, multi-epoch, wide area surveys. We take the Canada-France-Hawaii Telescope Lensing Survey (CFHTLenS) as an example. Variations in galaxy selection due to systematics are found to cause density fluctuations of up to 10 per cent for some small fraction of the area for most galaxy redshift slices and as much as 50 per cent for some extreme cases of faint high-redshift samples. This results in correlations of galaxies against survey systematics of order ˜1 per cent when averaged over the survey area. We present an empirical method for mitigating these systematic correlations from measurements of angular correlation functions using weighted random points. These weighted random catalogues are estimated from the observed galaxy overdensities by mapping these to survey parameters. We are able to model and mitigate the effect of systematic correlations allowing for non-linear dependences of density on systematics. Applied to CFHTLenS, we find that the method reduces spurious correlations in the data by a factor of 2 for most galaxy samples and as much as an order of magnitude in others. Such a treatment is particularly important for an unbiased estimation of very small correlation signals, as e.g. from weak gravitational lensing magnification bias. We impose a criterion for using a galaxy sample in a magnification measurement of the majority of the systematic correlations show improvement and are less than 10 per cent of the expected magnification signal when combined in the galaxy cross-correlation. After correction the galaxy samples in CFHTLenS satisfy this criterion for zphot < 0.9 and will be used in a future analysis of magnification.

  7. Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit.

    PubMed

    Zhou, Yongxi; Bahmann, Hilke; Ernzerhof, Matthias

    2015-09-28

    Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, various interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials. PMID:26428992

  8. Construction of exchange-correlation functionals through interpolation between the non-interacting and the strong-correlation limit

    SciTech Connect

    Zhou, Yongxi; Ernzerhof, Matthias; Bahmann, Hilke

    2015-09-28

    Drawing on the adiabatic connection of density functional theory, exchange-correlation functionals of Kohn-Sham density functional theory are constructed which interpolate between the extreme limits of the electron-electron interaction strength. The first limit is the non-interacting one, where there is only exchange. The second limit is the strong correlated one, characterized as the minimum of the electron-electron repulsion energy. The exchange-correlation energy in the strong-correlation limit is approximated through a model for the exchange-correlation hole that is referred to as nonlocal-radius model [L. O. Wagner and P. Gori-Giorgi, Phys. Rev. A 90, 052512 (2014)]. Using the non-interacting and strong-correlated extremes, various interpolation schemes are presented that yield new approximations to the adiabatic connection and thus to the exchange-correlation energy. Some of them rely on empiricism while others do not. Several of the proposed approximations yield the exact exchange-correlation energy for one-electron systems where local and semi-local approximations often fail badly. Other proposed approximations generalize existing global hybrids by using a fraction of the exchange-correlation energy in the strong-correlation limit to replace an equal fraction of the semi-local approximation to the exchange-correlation energy in the strong-correlation limit. The performance of the proposed approximations is evaluated for molecular atomization energies, total atomic energies, and ionization potentials.

  9. Many-electron expansion: A density functional hierarchy for strongly correlated systems

    NASA Astrophysics Data System (ADS)

    Zhu, Tianyu; de Silva, Piotr; van Aggelen, Helen; Van Voorhis, Troy

    2016-05-01

    Density functional theory (DFT) is the de facto method for the electronic structure of weakly correlated systems. But for strongly correlated materials, common density functional approximations break down. Here, we derive a many-electron expansion (MEE) in DFT that accounts for successive one-, two-, three-, ... particle interactions within the system. To compute the correction terms, the density is first decomposed into a sum of localized, nodeless one-electron densities (ρi). These one-electron densities are used to construct relevant two- (ρi+ρj ), three- (ρi+ρj+ρk ), ... electron densities. Numerically exact results for these few-particle densities can then be used to correct an approximate density functional via any of several many-body expansions. We show that the resulting hierarchy gives accurate results for several important model systems: the Hubbard and Peierls-Hubbard models in 1D and the pure Hubbard model in 2D. We further show that the method is numerically convergent for strongly correlated systems: applying successively higher order corrections leads to systematic improvement of the results. MEE thus provides a hierarchy of density functional approximations that applies to both weakly and strongly correlated systems.

  10. Phase demodulation method from a single fringe pattern based on correlation with a polynomial form.

    PubMed

    Robin, Eric; Valle, Valéry; Brémand, Fabrice

    2005-12-01

    The method presented extracts the demodulated phase from only one fringe pattern. Locally, this method approaches the fringe pattern morphology with the help of a mathematical model. The degree of similarity between the mathematical model and the real fringe is estimated by minimizing a correlation function. To use an optimization process, we have chosen a polynomial form such as a mathematical model. However, the use of a polynomial form induces an identification procedure with the purpose of retrieving the demodulated phase. This method, polynomial modulated phase correlation, is tested on several examples. Its performance, in terms of speed and precision, is presented on very noised fringe patterns. PMID:16353793

  11. Phase demodulation method from a single fringe pattern based on correlation with a polynomial form

    SciTech Connect

    Robin, Eric; Valle, Valery; Bremand, Fabrice

    2005-12-01

    The method presented extracts the demodulated phase from only one fringe pattern. Locally, this method approaches the fringe pattern morphology with the help of a mathematical model. The degree of similarity between the mathematical model and the real fringe is estimated by minimizing a correlation function. To use an optimization process, we have chosen a polynomial form such as a mathematical model. However, the use of a polynomial form induces an identification procedure with the purpose of retrieving the demodulated phase. This method, polynomial modulated phase correlation, is tested on several examples. Its performance, in terms of speed and precision, is presented on very noised fringe patterns.

  12. Modeling the Galaxy Three-Point Correlation Function

    SciTech Connect

    Marin, Felipe; Wechsler, Risa; Frieman, Joshua A.; Nichol, Robert; /Portsmouth U., ICG

    2007-06-05

    We present new theoretical predictions for the galaxy three-point correlation function (3PCF) using high-resolution dissipationless cosmological simulations of a flat Lambda CDM Universe which resolve galaxy-size halos and subhalos. We create realistic mock galaxy catalogs by assigning luminosities and colors to dark matter halos and subhalos, and we measure the reduced 3PCF as a function of luminosity and color in both real and redshift space. As galaxy luminosity and color are varied, we find small differences in the amplitude and shape dependence of the reduced 3PCF, at a level qualitatively consistent with recent measurements from the SDSS and 2dFGRS. We confirm that discrepancies between previous 3PCF measurements can be explained in part by differences in binning choices. We explore the degree to which a simple local bias model can fit the simulated 3PCF. The agreement between the model predictions and galaxy 3PCF measurements lends further credence to the straightforward association of galaxies with CDM halos and subhalos.

  13. Cognitive function in acromegaly: description and brain volumetric correlates.

    PubMed

    Sievers, Caroline; Sämann, P G; Pfister, H; Dimopoulou, C; Czisch, M; Roemmler, J; Schopohl, J; Stalla, G K; Zihl, J

    2012-09-01

    In acromegaly, we reported on increased rates of affective disorders such as dysthymia and depression, as well as structural brain changes. Objective of this study was to determine if cognitive impairments in patients with acromegaly exist and whether such impairments are associated with structural brain alterations defined by magnetic resonance imaging (MRI). In this cross-sectional study, 55 patients with biochemically confirmed acromegaly were enrolled. MRI data were compared with 87 control subjects. Main outcome measures were performance levels in 13 cognitive tests covering the domains of attention, memory and executive function, with performance below the cut-off level of the 16th percentile rated as impaired. In addition, individual global and hippocampal volume changes were defined for each patient in reference to a normative sample. We found that up to 33.3% of the patients were impaired in the attention, up to 24.1% in the memory, and up to 16.7% in the executive function domain. 67.3% of the patients failed to reach the cut-off level in at least one subtest. MRI demonstrated increased global, left and right hippocampal grey matter and white matter, particularly early in the disease course. Rather few positive than expected negative correlations could be established between the hippocampal grey matter gain and cognitive performance. Cognitive dysfunction, particularly attentional deficits, are common in acromegaly, rendering neuropsychological testing essential in the diagnostic work-up. PMID:21735089

  14. Statistical functions and relevant correlation coefficients of clearness index

    NASA Astrophysics Data System (ADS)

    Pavanello, Diego; Zaaiman, Willem; Colli, Alessandra; Heiser, John; Smith, Scott

    2015-08-01

    This article presents a statistical analysis of the sky conditions, during years from 2010 to 2012, for three different locations: the Joint Research Centre site in Ispra (Italy, European Solar Test Installation - ESTI laboratories), the site of National Renewable Energy Laboratory in Golden (Colorado, USA) and the site of Brookhaven National Laboratories in Upton (New York, USA). The key parameter is the clearness index kT, a dimensionless expression of the global irradiance impinging upon a horizontal surface at a given instant of time. In the first part, the sky conditions are characterized using daily averages, giving a general overview of the three sites. In the second part the analysis is performed using data sets with a short-term resolution of 1 sample per minute, demonstrating remarkable properties of the statistical distributions of the clearness index, reinforced by a proof using fuzzy logic methods. Successively some time-dependent correlations between different meteorological variables are presented in terms of Pearson and Spearman correlation coefficients, and introducing a new one.

  15. A phase-space approach for propagating field-field correlation functions

    NASA Astrophysics Data System (ADS)

    Gradoni, Gabriele; Creagh, Stephen C.; Tanner, Gregor; Smartt, Christopher; Thomas, David W. P.

    2015-09-01

    We show that radiation from complex and inherently random but correlated wave sources can be modelled efficiently by using an approach based on the Wigner distribution function. Our method exploits the connection between correlation functions and the Wigner function and admits in its simplest approximation a direct representation in terms of the evolution of ray densities in phase space. We show that next leading order corrections to the ray-tracing approximation lead to Airy-function type phase space propagators. By exploiting the exact Wigner function propagator, inherently wave-like effects such as evanescent decay or radiation from more heterogeneous sources as well as diffraction and reflection can be included and analysed. We discuss in particular the role of evanescent waves in the near-field of non-paraxial sources and give explicit expressions for the growth rate of the correlation length as a function of the distance from the source. The approximations are validated using full-wave simulations of model sources. In particular, results for the reflection of partially coherent sources from flat mirrors are given where the influence of Airy function corrections can be demonstrated. We focus here on electromagnetic sources at microwave frequencies and modelling efforts in the context of electromagnetic compatibility.

  16. Polaronic mass renormalization of impurities in Bose-Einstein condensates: Correlated Gaussian-wave-function approach

    NASA Astrophysics Data System (ADS)

    Shchadilova, Yulia E.; Grusdt, Fabian; Rubtsov, Alexey N.; Demler, Eugene

    2016-04-01

    We propose a class of variational Gaussian wave functions to describe Fröhlich polarons at finite momenta. Our wave functions give polaron energies that are in excellent agreement with the existing Monte Carlo results for a broad range of interactions. We calculate the effective mass of polarons and find smooth crossover between weak- and intermediate-coupling strength. Effective masses that we obtain are considerably larger than those predicted by the mean-field method. A prediction based on our variational wave functions is a special pattern of correlations between host atoms that can be measured in time-of-flight experiments.

  17. Cytology and Functionally Correlated Circuits of Human Posterior Cingulate Areas

    PubMed Central

    Vogt, Brent A.; Vogt, Leslie; Laureys, Steven

    2008-01-01

    Human posterior cingulate cortex (PCC) and retrosplenial cortex (RSC) form the posterior cingulate gyrus, however, monkey connection and human imaging studies suggest that PCC area 23 is not uniform and atlases mislocate RSC. We histologically assessed these regions in 6 postmortem cases, plotted a flat map, and characterized differences in dorsal (d) and ventral (v) area 23. Subsequently, functional connectivity of histologically guided regions of interest (ROI) were assessed in 163 [18F]fluorodeoxyglucose human cases with PET. Compared to area d23, area v23 had a higher density and larger pyramids in layers II, IIIc, and Vb and more intermediate neurofilament-expressing neurons in layer Va. Coregisrtration of each case to standard coordinates showed that the ventral branch of the splenial sulci coincided with the border between d/v PCC at −5.4±0.17 cm from the vertical plane and +1.97±0.08 cm from the bi-commissural line. Correlation analysis of glucose metabolism using histologically guided ROIs suggested important circuit differences including dorsal and ventral visual stream inputs, interactions between the vPCC and subgenual cingulate cortex, and preferential relations between dPCC and the cingulate motor region. The RSC, in contrast, had restricted correlated activity with pericallosal cortex and thalamus. Visual information may be processed with an orbitofrontal link for synthesis of signals to drive premotor activity through dPCC. Review of the literature in terms of a PCC duality suggests that interactions of dPCC, including area 23d, orients the body in space via the cingulate motor areas, while vPCC interacts with subgenual cortex to process self-relevant emotional and non-emotional information and objects and self reflection. PMID:16140550

  18. Cathodic protection design using the regression and correlation method

    SciTech Connect

    Niembro, A.M.; Ortiz, E.L.G.

    1997-09-01

    A computerized statistical method which calculates the current demand requirement based on potential measurements for cathodic protection systems is introduced. The method uses the regression and correlation analysis of statistical measurements of current and potentials of the piping network. This approach involves four steps: field potential measurements, statistical determination of the current required to achieve full protection, installation of more cathodic protection capacity with distributed anodes around the plant and examination of the protection potentials. The procedure is described and recommendations for the improvement of the existing and new cathodic protection systems are given.

  19. Two-point correlation functions to characterize microgeometry and estimate permeabilities of synthetic and natural sandstones

    SciTech Connect

    Blair, S.C.; Berge, P.A.; Berryman, J.G.

    1993-08-01

    We have developed an image-processing method for characterizing the microstructure of rock and other porous materials, and for providing a quantitative means for understanding the dependence of physical properties on the pore structure. This method is based upon the statistical properties of the microgeometry as observed in scanning electron micrograph (SEM) images of cross sections of porous materials. The method utilizes a simple statistical function, called the spatial correlation function, which can be used to predict bounds on permeability and other physical properties. We obtain estimates of the porosity and specific surface area of the material from the two-point correlation function. The specific surface area can be related to the permeability of porous materials using a Kozeny-Carman relation, and we show that the specific surface area measured on images of sandstones is consistent with the specific surface area used in a simple flow model for computation of permeability. In this paper, we discuss the two-point spatial correlation function and its use in characterizing microstructure features such as pore and grain sizes. We present estimates of permeabilities found using SEM images of several different synthetic and natural sandstones. Comparison of the estimates to laboratory measurements shows good agreement. Finally, we briefly discuss extension of this technique to two-phase flow.

  20. Correlation between visual function and refractive, topographic, pachymetric and aberrometric data in eyes with keratoconus

    PubMed Central

    Bayraktar Bilen, Neslihan; Hepsen, Ibrahim F.; Arce, Carlos G.

    2016-01-01

    AIM To analyze the relationship between two visual functions and refractive, topographic, pachymetric and aberrometric indicators in eyes with keratoconus. METHODS Corrected distance visual acuity (CDVA), and letter contrast sensitivity (CS) were correlated with refraction, corneal topography, pachymetry, and total corneal wavefront data prospectively in 71 eyes with keratoconus. The topographic indices assessed were simulated keratometry for the flattest and steepest meridians (SimK1 and SimK2), posterior steeper K (Ks), elevation value in best-fit sphere (BFS) maps, squared eccentricity (Є2), aspheric asymmetric index (AAI), pachymetry, thickness progression index (TPI), the amount of pachymetric decentralization (APD), and GalileiTM-keratoconus indices. RESULTS The mean CDVA (expressed as logMAR) were 0.25±0.21. The mean CS was 1.25±0.46. The spherical refraction correlated well with CDVA (r=-0.526, P<0.001). From topographic indices, SRI correlated with CS (r=-0.695), and IAI with CS (r=-0.672) (P<0.001 for all). Root mean square (RMS) was 4.3±1.81 µm, spherical aberration (SA) was -0.4±0.67 µm, vertical and horizontal coma were -2.1±1.47 and -0.4±0.72 µm. All wavefront data (except horizontal coma), AAI, Є2 and maximum BFS correlated significantly with the visual function (P≤0.001 for all). CONCLUSION In this study, CS is more affected than CDVA as a visual function. The quantity and quality of vision is significantly correlated with well-known and new topographic indices. There is not a significant correlation between visual function and pachymetric parameters. The significantly correlated indices can be used in staging keratoconus and to follow the outcome of a treatment. PMID:27588266

  1. Calculation of correlated initial state in the hierarchical equations of motion method using an imaginary time path integral approach

    SciTech Connect

    Song, Linze; Shi, Qiang

    2015-11-21

    Based on recent findings in the hierarchical equations of motion (HEOM) for correlated initial state [Y. Tanimura, J. Chem. Phys. 141, 044114 (2014)], we propose a new stochastic method to obtain the initial conditions for the real time HEOM propagation, which can be used further to calculate the equilibrium correlation functions and symmetrized correlation functions. The new method is derived through stochastic unraveling of the imaginary time influence functional, where a set of stochastic imaginary time HEOM are obtained. The validity of the new method is demonstrated using numerical examples including the spin-Boson model, and the Holstein model with undamped harmonic oscillator modes.

  2. Calculation of correlated initial state in the hierarchical equations of motion method using an imaginary time path integral approach.

    PubMed

    Song, Linze; Shi, Qiang

    2015-11-21

    Based on recent findings in the hierarchical equations of motion (HEOM) for correlated initial state [Y. Tanimura, J. Chem. Phys. 141, 044114 (2014)], we propose a new stochastic method to obtain the initial conditions for the real time HEOM propagation, which can be used further to calculate the equilibrium correlation functions and symmetrized correlation functions. The new method is derived through stochastic unraveling of the imaginary time influence functional, where a set of stochastic imaginary time HEOM are obtained. The validity of the new method is demonstrated using numerical examples including the spin-Boson model, and the Holstein model with undamped harmonic oscillator modes. PMID:26590526

  3. Core Noise Diagnostics of Turbofan Engine Noise Using Correlation and Coherence Functions

    NASA Technical Reports Server (NTRS)

    Miles, Jeffrey H.

    2009-01-01

    Cross-correlation and coherence functions are used to look for periodic acoustic components in turbofan engine combustor time histories, to investigate direct and indirect combustion noise source separation based on signal propagation time delays, and to provide information on combustor acoustics. Using the cross-correlation function, time delays were identified in all cases, clearly indicating the combustor is the source of the noise. In addition, unfiltered and low-pass filtered at 400 Hz signals had a cross-correlation time delay near 90 ms, while the low-pass filtered at less than 400 Hz signals had a cross-correlation time delay longer than 90 ms. Low-pass filtering at frequencies less than 400 Hz partially removes the direct combustion noise signals. The remainder includes the indirect combustion noise signal, which travels more slowly because of the dependence on the entropy convection velocity in the combustor. Source separation of direct and indirect combustion noise is demonstrated by proper use of low-pass filters with the cross-correlation function for a range of operating conditions. The results may lead to a better idea about the acoustics in the combustor and may help develop and validate improved reduced-order physics-based methods for predicting direct and indirect combustion noise.

  4. Triplet correlation functions in the Lennard-Jones fluid: Tests against molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    McNeil, William J.; Madden, William G.; Haymet, A. D. J.; Rice, Stuart A.

    1983-01-01

    A recent theory of Haymet, Rice, and Madden (HRM) for the pair and triplet correlation functions is tested at liquid state densities against new molecular dynamics results for the Lennard-Jones (12,6) fluid. The HRM integral equation, based on the Born-Green equation and a topological reduction of the diagrammatic expansion of the triplet correlation function, has been solved for a high temperature state (T*=2.74, ρ*=0.80) and is found to give triplet correlation functions in good agreement with the molecular dynamics results. For a lower-temperature state (T*=0.73, ρ*=0.85), where numerical difficulties have thus far frustrated attempts to obtain a self-consistent solution of the HRM integral equation, direct tests of the HRM closure are made using molecular dynamics pair correlation functions to evaluate the diagrams. Although some striking qualitative features of the triplet correlations are correctly described by the HRM closure for this low-temperature state, the HRM approach is not in quantitative agreement with the molecular dynamics results. Test calculations indicate that the principle source of these errors is the neglect of important higher-order diagrams for the triplet correlation function. A reorganization of the diagrammatic series is suggested which may identify the most important of these neglected diagrams. Additional computer simulation results are also reported for the purely repulsive Weeks-Chandler-Andersen (WCA) ``reference'' fluid and for the underlying hard sphere fluid. The similarity of the pair structures of these fluids, noted by WCA, is also found to hold with high accuracy for the triplet structures. It is suggested that these similarities may be exploited in applying the methods of HRM to the hard sphere fluid.

  5. Proton-Λ correlation functions at energies available at the CERN Large Hadron Collider taking into account residual correlations

    NASA Astrophysics Data System (ADS)

    Shapoval, V. M.; Sinyukov, Yu. M.; Naboka, V. Yu.

    2015-10-01

    The theoretical analysis of the p ¯-Λ ⊕p -Λ ¯ correlation function in 10% most central Au+Au collisions at Relativistic Heavy Ion Collider (RHIC) energy √{sNN}=200 GeV shows that the contribution of residual correlations is a necessary factor for obtaining a satisfactory description of the experimental data. Neglecting the residual correlation effect leads to an unrealistically low source radius, about 2 times smaller than the corresponding value for p -Λ ⊕p ¯-Λ ¯ case, when one fits the experimental correlation function within Lednický-Lyuboshitz analytical model. Recently an approach that accounts effectively for residual correlations for the baryon-antibaryon correlation function was proposed, and a good RHIC data description was reached with the source radius extracted from the hydrokinetic model (HKM). The p ¯-Λ scattering length, as well as the parameters characterizing the residual correlation effect—annihilation dip amplitude and its inverse width—were extracted from the corresponding fit. In this paper we use these extracted values and simulated in HKM source functions for Pb+Pb collisions at the LHC energy √{sNN}=2.76 TeV to predict the corresponding p Λ and p Λ ¯ correlation functions.

  6. Universal microscopic correlation functions for products of truncated unitary matrices

    NASA Astrophysics Data System (ADS)

    Akemann, Gernot; Burda, Zdzislaw; Kieburg, Mario; Nagao, Taro

    2014-06-01

    We investigate the spectral properties of the product of M complex non-Hermitian random matrices that are obtained by removing L rows and columns of larger unitary random matrices uniformly distributed on the group U(N + L). Such matrices are called truncated unitary matrices or random contractions. We first derive the joint probability distribution for the complex eigenvalues of the product matrix for fixed N, L, and M, given by a standard determinantal point process in the complex plane. The weight however is non-standard and can be expressed in terms of the Meijer G-function. The explicit knowledge of all eigenvalue correlation functions and the corresponding kernel allows us to take various large N (and L) limits at fixed M. At strong non-unitarity, with L/N finite, the eigenvalues condense on a domain inside the unit circle. At the edge and in the bulk we find the same universal microscopic kernel as for a single complex non-Hermitian matrix from the Ginibre ensemble. At the origin we find the same new universality classes labeled by M as for the product of M matrices from the Ginibre ensemble. Keeping a fixed size of truncation, L, when N goes to infinity leads to weak non-unitarity, with most eigenvalues on the unit circle as for unitary matrices. Here we find a new microscopic edge kernel that generalizes the known results for M = 1. We briefly comment on the case when each product matrix results from a truncation of different size Lj.

  7. Soil structure modeling with different correlation functions: current results and future perspectives

    NASA Astrophysics Data System (ADS)

    Karsanina, M.; Gerke, K.; Vasilyev, R.; Skvortsova, E.

    2012-04-01

    One of the main factors defining numerous flow phenomena in soils and other porous media, including fluid and solute movements, is pore structure, e.g., pore volume and its connectivity. In recent decades different numerical methods were developed to quantify single and multi-phase flow in such media on microscale. Among most popular ones are: 1) a wide range of finite difference/element/volume solutions of Navier-Stokes equations and its simplifications; 2) lattice-Boltzmann method; 3) pore-network models. Each method has some advantages and weak sides, so that different research teams usually utilize more than one, depending on the study case. Recent progress in X-ray tomography and some other techniques allows precise determination of soil three-dimensional structure, however, a trade-off between resolution and sample size is usually unavoidable. There are situations then only standard two-dimensional information of porous structure is known due to tomography high cost or resolution limitations. But physical modeling on microscale, there most interfacial processes take place requires 3D information. There are three main approaches to reconstruct (using 2D cut(s) or some other limited information/properties) porous media: 1) statistical methods (correlation functions and simulated annealing, multi-point statistics, entropy methods), 2) sequential methods (sphere or other granular packs) and 3) morphological methods. Multi-point statistical method is believed to excel others due to its simplicity with respect to practical applications and better results (in particular pore space connectivity and anisotropy issues). Recently it was shown that cluster function implication significantly improve reconstruction quality, especially in comparison with original Yeong-Torquato technique based on two-point probability and linear functions. Another possible reason for these correlation functions poorer performance is computer power limitations of that time, e.g., high energy

  8. Application of the Graphic Correlation method to Pliocene marine sequences

    USGS Publications Warehouse

    Dowsett, H.J.

    1989-01-01

    Biostratigraphy - the use of paleontological evidence to establish relative chronologies, forms the cornerstone of many sedimentary geological investigations. Several different approaches to biochronology are available. Traditional interval zones, defined on lowest and/or highest occurrences of selected taxa, are used to place bodies of rock in a relative chronological framework. Fossil datum levels, which are more numerous than zones, are often used as chronohorizons for correlation purposs. The Graphic Correlation method, like interval zonations, synthesizes information from a number of different taxa but does not assume synchrony of any one taxon. A magnetobiostratigraphic model for deep-sea Pliocene sequences has been constructed by graphic correlation of Deep Sea Drilling project cores from the North Atlantic (606), Caribbean Sea (502), South Atlantic (516), Tasman Sea (590), Equatorial Pacific (573) and North Pacific (577). All cores are hydraulic piston cores which contain abundant planktonic foraminifers, calcareous nannofossils and which record many of the magnetic reversals expected in the Pliocene. The model is based on internally consistent paleontologic data gathered by the author. This study demonstrates the advantages of graphic correlation over conventional biostratigraphic procedures. Accurate inter-regional correlations can be made between core sites without resorting to multiple microfossil zonations and without invoking synchrony of fossil events. Important results of this study are: (1) many Pliocene planktonic foraminifer and calcareous nannofossil events are diachronous by more than 0.20 m.y., (2) Globorotalia truncatulinoides first occurs in the Southwest Pacific Ocean, approximately 0.50 m.y. earlier than previously reported, (3) a previously undetected hiatus of short duration (0.38 m.y.) exists just above the Cochiti subchron at DSDP 577A. ?? 1989.

  9. Accuracy of electronic wave functions in quantum Monte Carlo: The effect of high-order correlations

    NASA Astrophysics Data System (ADS)

    Huang, Chien-Jung; Umrigar, C. J.; Nightingale, M. P.

    1997-08-01

    Compact and accurate wave functions can be constructed by quantum Monte Carlo methods. Typically, these wave functions consist of a sum of a small number of Slater determinants multiplied by a Jastrow factor. In this paper we study the importance of including high-order, nucleus-three-electron correlations in the Jastrow factor. An efficient algorithm based on the theory of invariants is used to compute the high-body correlations. We observe significant improvements in the variational Monte Carlo energy and in the fluctuations of the local energies but not in the fixed-node diffusion Monte Carlo energies. Improvements for the ground states of physical, fermionic atoms are found to be smaller than those for the ground states of fictitious, bosonic atoms, indicating that errors in the nodal surfaces of the fermionic wave functions are a limiting factor.

  10. Extension of the Nakajima-Zwanzig approach to multitime correlation functions of open systems

    NASA Astrophysics Data System (ADS)

    Ivanov, Anton; Breuer, Heinz-Peter

    2015-09-01

    We extend the Nakajima-Zwanzig projection operator technique to the determination of multitime correlation functions of open quantum systems. The correlation functions are expressed in terms of certain multitime homogeneous and inhomogeneous memory kernels for which suitable equations of motion are derived. We show that under the condition of finite memory times, these equations can be used to determine the memory kernels by employing an exact stochastic unraveling of the full system-environment dynamics. The approach thus allows us to combine exact stochastic methods, feasible for short times, with long-time master equation simulations. The applicability of the method is demonstrated by numerical simulations of two-dimensional spectra for a donor-acceptor model, and by comparison of the results with those obtained from the reduced hierarchy equations of motion. We further show that the formalism is also applicable to the time evolution of a periodically driven two-level system initially in equilibrium with its environment.