A Kohn-Sham system at zero temperature

International Nuclear Information System (INIS)

Cornean, H; Hoke, K; Neidhardt, H; Racec, P N; Rehberg, J

2008-01-01

A one-dimensional Kohn-Sham system for spin particles is considered which effectively describes semiconductor nanostructures, and which is investigated at zero temperature. We prove the existence of solutions and derive a priori estimates. For this purpose we find estimates for eigenvalues of the Schroedinger operator with effective Kohn-Sham potential and obtain W 1,2 -bounds of the associated particle density operator. Afterwards, compactness and continuity results allow us to apply Schauder's fixed point theorem. In the case of vanishing exchange-correlation potential uniqueness is shown by monotonicity arguments. Finally, we investigate the behavior of the system if the temperature approaches zero

Hum Kohn Hai

Indian Academy of Sciences (India)

learnt that in memory of Jewish victims of the Holocaust, Kohn had helped organize a music concert by the Austrian composer Viktor Ullmann, who was killed in the gas chambers at the. Auschwitz–Birkenau concentration camp; Ullmann had been imprisoned at Theresienstadt at the same time as Kohn's parents.

Recent Advances in the Korringa-Kohn-Rostoker Green Function Method

Directory of Open Access Journals (Sweden)

Zeller Rudolf

2014-01-01

Full Text Available The Korringa-Kohn-Rostoker (KKR Green function (GF method is a technique for all-electron full-potential density-functional calculations. Similar to the historical Wigner-Seitz cellular method, the KKR-GF method uses a partitioning of space into atomic Wigner-Seitz cells. However, the numerically demanding wave-function matching at the cell boundaries is avoided by use of an integral equation formalism based on the concept of reference Green functions. The advantage of this formalism will be illustrated by the recent progress made for very large systems with thousands of inequivalent atoms and for very accurate calculations of atomic forces and total energies.

Comparison of Schwinger and Kohn variational phase shift calculations

International Nuclear Information System (INIS)

Callaway, I.

1980-01-01

Numerical calculations of the l = 0 phase shift for an attractive Yukawa potential are reported using Schwinger and Kohn (type) variational methods. Accurate values can be obtained from both procedures, but when the same basis set of short range functions is used, the Kohn procedure gives superior results. (orig.)

Quantum spin correction scheme based on spin-correlation functional for Kohn-Sham spin density functional theory

International Nuclear Information System (INIS)

Yamanaka, Shusuke; Takeda, Ryo; Nakata, Kazuto; Takada, Toshikazu; Shoji, Mitsuo; Kitagawa, Yasutaka; Yamaguchi, Kizashi

2007-01-01

We present a simple quantum correction scheme for ab initio Kohn-Sham spin density functional theory (KS-SDFT). This scheme is based on a mapping from ab initio results to a Heisenberg model Hamiltonian. The effective exchange integral is estimated by using energies and spin correlation functionals calculated by ab initio KS-SDFT. The quantum-corrected spin-correlation functional is open to be designed to cover specific quantum spin fluctuations. In this article, we present a simple correction for dinuclear compounds having multiple bonds. The computational results are discussed in relation to multireference (MR) DFT, by which we treat the quantum many-body effects explicitly

Kohn singularity and Kohn anomaly in conventional superconductors—role of pairing mechanism

International Nuclear Information System (INIS)

Chaudhury, Ranjan; Das, Mukunda P

2013-01-01

We present a theoretical analysis of the Kohn singularity and Kohn anomaly in the superconducting phase of a three-dimensional metallic system. We show that a phonon mechanism-based Cooper pairing in a Fermi liquid metal can lead to these phenomena quite naturally. The results are discussed against the background of some recent experimental findings. (fast track communication)

Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities

International Nuclear Information System (INIS)

Varsano, Daniele; Barborini, Matteo; Guidoni, Leonardo

2014-01-01

In this work we show the possibility to extract Kohn-Sham orbitals, orbital energies, and exchange correlation potentials from accurate Quantum Monte Carlo (QMC) densities for atoms (He, Be, Ne) and molecules (H 2 , Be 2 , H 2 O, and C 2 H 4 ). The Variational Monte Carlo (VMC) densities based on accurate Jastrow Antisymmetrised Geminal Power wave functions are calculated through different estimators. Using these reference densities, we extract the Kohn-Sham quantities with the method developed by Zhao, Morrison, and Parr (ZMP) [Phys. Rev. A 50, 2138 (1994)]. We compare these extracted quantities with those obtained form CISD densities and with other data reported in the literature, finding a good agreement between VMC and other high-level quantum chemistry methods. Our results demonstrate the applicability of the ZMP procedure to QMC molecular densities, that can be used for the testing and development of improved functionals and for the implementation of embedding schemes based on QMC and Density Functional Theory

Competition: Was Kohn Right?

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Shields, David Light; Bredemeier, Brenda Light

2010-01-01

Alfie Kohn made the case for competition being destructive to education. The truth may be that there are two separate ways to contest: true competition, which is a healthy desire to excel, and decompetition, which is the unhealthy desire merely to beat the opponent. Decompetition leads to the ills that Kohn enumerated. Educators should teach their…

Finite element method for solving Kohn-Sham equations based on self-adaptive tetrahedral mesh

International Nuclear Information System (INIS)

Zhang Dier; Shen Lihua; Zhou Aihui; Gong Xingao

2008-01-01

A finite element (FE) method with self-adaptive mesh-refinement technique is developed for solving the density functional Kohn-Sham equations. The FE method adopts local piecewise polynomials basis functions, which produces sparsely structured matrices of Hamiltonian. The method is well suitable for parallel implementation without using Fourier transform. In addition, the self-adaptive mesh-refinement technique can control the computational accuracy and efficiency with optimal mesh density in different regions

Propagators for the time-dependent Kohn-Sham equations

International Nuclear Information System (INIS)

Castro, Alberto; Marques, Miguel A. L.; Rubio, Angel

2004-01-01

In this paper we address the problem of the numerical integration of the time-dependent Schroedinger equation i∂ t φ=Hφ. In particular, we are concerned with the important case where H is the self-consistent Kohn-Sham Hamiltonian that stems from time-dependent functional theory. As the Kohn-Sham potential depends parametrically on the time-dependent density, H is in general time dependent, even in the absence of an external time-dependent field. The present analysis also holds for the description of the excited state dynamics of a many-electron system under the influence of arbitrary external time-dependent electromagnetic fields. Our discussion is separated in two parts: (i) First, we look at several algorithms to approximate exp(A), where A is a time-independent operator [e.g., A=-iΔtH(τ) for some given time τ]. In particular, polynomial expansions, projection in Krylov subspaces, and split-operator methods are investigated. (ii) We then discuss different approximations for the time-evolution operator, such as the midpoint and implicit rules, and Magnus expansions. Split-operator techniques can also be modified to approximate the full time-dependent propagator. As the Hamiltonian is time dependent, problem (ii) is not equivalent to (i). All these techniques have been implemented and tested in our computer code OCTOPUS, but can be of general use in other frameworks and implementations

Anomalous singularities in the complex Kohn variational principle of quantum scattering theory

International Nuclear Information System (INIS)

Lucchese, R.R.

1989-01-01

Variational principles for symmetric complex scattering matrices (e.g., the S matrix or the T matrix) based on the Kohn variational principle have been thought to be free from anomalous singularities. We demonstrate that singularities do exist for these variational principles by considering single and multichannel model problems based on exponential interaction potentials. The singularities are found by considering simultaneous variations in two nonlinear parameters in the variational calculation (e.g., the energy and the cutoff function for the irregular continuum functions). The singularities are found when the cutoff function for the irregular continuum functions extends over a range of the radial coordinate where the square-integrable basis set does not have sufficient flexibility. Effects of these singularities generally should not appear in applications of the complex Kohn method where a fixed variational basis set is considered and only the energy is varied

Local-scaling transformations and the direct determination of Kohn--Sham orbitals and potentials for beryllium

International Nuclear Information System (INIS)

Ludena, E.V.; Maldonado, J.; Lopez-Boada, R.; Koga, T.; Kryachko, E.S.

1995-01-01

Local-scaling transformations are used in the present work to obtain accurate Kohn--Sham 1s and 2s orbitals for the beryllium atom by means of a density-constrained variation of the single-determinant kinetic energy functional. An analytic representation of these Kohn--Sham orbitals is given and the quality of the different types of orbitals generated is discussed with particular reference to their kinetic energy and momenta mean values. In addition, we determine the effective Kohn--Sham potential and analyze it in terms of its exchange-only and correlation contributions

Kohn-Luttinger effect in gauge theories

International Nuclear Information System (INIS)

Schaefer, T.

2006-01-01

Kohn and Luttinger showed that a many body system of fermions interacting via short range forces becomes superfluid even if the interaction is repulsive in all partial waves. In gauge theories such as QCD the interaction between fermions is long range and the assumptions of Kohn and Luttinger are not satisfied. We show that in a U(1) gauge theory the Kohn-Luttinger phenomenon does not take place. In QCD attractive channels always exist, but there are cases in which the primary pairing channel leaves some fermions ungapped. As an example we consider the unpaired fermion in the 2SC phase of QCD with two flavors. We show that it acquires a very small gap via a mechanism analogous to the Kohn-Luttinger effect. The gap is too small to be phenomenologically relevant

Functional renormalization group and Kohn-Sham scheme in density functional theory

Science.gov (United States)

Liang, Haozhao; Niu, Yifei; Hatsuda, Tetsuo

2018-04-01

Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the functional renormalization group and the Kohn-Sham scheme in density functional theory. The key idea is to solve the renormalization group flow for the effective action decomposed into the mean-field part and the correlation part. Also, we propose a simple practical method to quantify the uncertainty associated with the truncation of the correlation part. By taking the φ4 theory in zero dimension as a benchmark, we demonstrate that our method shows extremely fast convergence to the exact result even for the highly strong coupling regime.

Properties of Augmented Kohn-Sham Potential for Energy as Simple Sum of Orbital Energies.

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Zahariev, Federico; Levy, Mel

2017-01-12

A recent modification to the traditional Kohn-Sham method ( Levy , M. ; Zahariev , F. Phys. Rev. Lett. 2014 , 113 , 113002 ; Levy , M. ; Zahariev , F. Mol. Phys. 2016 , 114 , 1162 - 1164 ), which gives the ground-state energy as a direct sum of the occupied orbital energies, is discussed and its properties are numerically illustrated on representative atoms and ions. It is observed that current approximate density functionals tend to give surprisingly small errors for the highest occupied orbital energies that are obtained with the augmented potential. The appropriately shifted Kohn-Sham potential is the basic object within this direct-energy Kohn-Sham method and needs to be approximated. To facilitate approximations, several constraints to the augmented Kohn-Sham potential are presented.

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

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Gould, Tim; Kronik, Leeor; Pittalis, Stefano

2018-05-01

By studying the lowest excitations of an exactly solvable one-dimensional soft-Coulomb molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfer processes. Furthermore, we compute the approximate excitation energies obtained by using the exact ensemble densities in the recently formulated ensemble Hartree-exchange theory [T. Gould and S. Pittalis, Phys. Rev. Lett. 119, 243001 (2017)]. Remarkably, our results show that triplet excitations are accurately reproduced across a dissociation curve in all cases tested, even in systems where ground state energies are poor due to strong static correlations. Singlet excitations exhibit larger deviations from exact results but are still reproduced semi-quantitatively.

Time-dependent internal density functional theory formalism and Kohn-Sham scheme for self-bound systems

International Nuclear Information System (INIS)

Messud, Jeremie

2009-01-01

The stationary internal density functional theory (DFT) formalism and Kohn-Sham scheme are generalized to the time-dependent case. It is proven that, in the time-dependent case, the internal properties of a self-bound system (such as an atomic nuclei or a helium droplet) are all defined by the internal one-body density and the initial state. A time-dependent internal Kohn-Sham scheme is set up as a practical way to compute the internal density. The main difference from the traditional DFT formalism and Kohn-Sham scheme is the inclusion of the center-of-mass correlations in the functional.

Kohn-Sham potentials for fullerenes and spherical molecules

International Nuclear Information System (INIS)

Pavlyukh, Y.; Berakdar, J.

2010-01-01

We present a procedure for the construction of accurate Kohn-Sham potentials of quasispherical molecules starting from the first-principles valence densities. The method is demonstrated for the case of icosahedral C 20 2+ and C 60 molecules. Provided the density is N representable the Hohenberg-Kohn theorem guarantees the uniqueness of the obtained potentials. The potential is iteratively built following the suggestion of R. van Leeuwen and E. J. Baerends [Phys. Rev. A 49, 2421 (1994)]. The high symmetry of the molecules allows a parametrization of the angular dependence of the densities and the potentials using a small number of symmetry-adapted spherical harmonics. The radial behavior of these quantities is represented on a grid and the density is reconstructed from the approximate potential by numerically solving the coupled-channel Kohn-Sham equations. Subsequently, the potential is updated and the procedure is continued until convergence is achieved.

Complex Kohn variational principle for the solution of Lippmann-Schwinger equations

International Nuclear Information System (INIS)

Adhikari, S.K.

1992-07-01

A recently proposed version of the Kohn variational principle for the t matrix incorporating the correct boundary condition is applied for the first time to the study of nucleon-nucleon scattering. Analytic expressions can be obtained for all the integrals in the method for a wide class of potentials and for a suitable choice of trial functions. Closed-form analytic expressions for these integrals are given for Yakawa and exponential potentials. Calculations with two commonly used S-wave nucleon-nucleon potentials show that the method may converge faster than other solution schemes not only for the phase-shifts but also for the off-shell t matrix elements if the freedom in the choice of the trial function is exploited. (author)

High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method

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Starrett, C. E.

2018-05-01

Modeling high-temperature (tens or hundreds of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multisite effects. These effects cause the breakdown or intractability of common methods and approximations used at low temperatures, such as pseudopotentials or plane-wave basis sets. Here we explore the Korringa-Kohn-Rostoker Green's function method at these high-temperature conditions. The method is all electron, does not rely on pseudopotentials, and uses a spherical harmonic basis set, and so avoids the aforementioned limitations. It is found to be accurate for solid density aluminum and iron plasmas when compared to a plane-wave method at low temperature, while being able to access high temperatures.

Accurate Valence Ionization Energies from Kohn-Sham Eigenvalues with the Help of Potential Adjustors.

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Thierbach, Adrian; Neiss, Christian; Gallandi, Lukas; Marom, Noa; Körzdörfer, Thomas; Görling, Andreas

2017-10-10

An accurate yet computationally very efficient and formally well justified approach to calculate molecular ionization potentials is presented and tested. The first as well as higher ionization potentials are obtained as the negatives of the Kohn-Sham eigenvalues of the neutral molecule after adjusting the eigenvalues by a recently [ Görling Phys. Rev. B 2015 , 91 , 245120 ] introduced potential adjustor for exchange-correlation potentials. Technically the method is very simple. Besides a Kohn-Sham calculation of the neutral molecule, only a second Kohn-Sham calculation of the cation is required. The eigenvalue spectrum of the neutral molecule is shifted such that the negative of the eigenvalue of the highest occupied molecular orbital equals the energy difference of the total electronic energies of the cation minus the neutral molecule. For the first ionization potential this simply amounts to a ΔSCF calculation. Then, the higher ionization potentials are obtained as the negatives of the correspondingly shifted Kohn-Sham eigenvalues. Importantly, this shift of the Kohn-Sham eigenvalue spectrum is not just ad hoc. In fact, it is formally necessary for the physically correct energetic adjustment of the eigenvalue spectrum as it results from ensemble density-functional theory. An analogous approach for electron affinities is equally well obtained and justified. To illustrate the practical benefits of the approach, we calculate the valence ionization energies of test sets of small- and medium-sized molecules and photoelectron spectra of medium-sized electron acceptor molecules using a typical semilocal (PBE) and two typical global hybrid functionals (B3LYP and PBE0). The potential adjusted B3LYP and PBE0 eigenvalues yield valence ionization potentials that are in very good agreement with experimental values, reaching an accuracy that is as good as the best G 0 W 0 methods, however, at much lower computational costs. The potential adjusted PBE eigenvalues result in

Single-particle properties from Kohn-Sham Green's functions

International Nuclear Information System (INIS)

Bhattacharyya, Anirban; Furnstahl, R.J.

2005-01-01

An effective action approach to Kohn-Sham density functional theory is used to illustrate how the exact Green's function can be calculated in terms of the Kohn-Sham Green's function. An example based on Skyrme energy functionals shows that single-particle Kohn-Sham spectra can be improved by adding sources used to construct the energy functional

The Kohn Social Competence Scale and Kohn Symptom Checklist for the Preschool Child: A Follow-Up Report

Science.gov (United States)

Kohn, Martin

1977-01-01

The paper focuses on two research instruments, the Kohn Social Competence Scale and the Kohn Symptom Checklist, designed to assess the behavior of children in a preschool setting as well as on two factor-analytically derived dimensions of social-emotional functioning which the instruments measure. (SBH)

Experiences with the quadratic Korringa-Kohn-Rostoker band theory method

International Nuclear Information System (INIS)

Faulkner, J.S.

1992-01-01

This paper reports on the Quadratic Korriga-Kohn-Rostoker method which is a fast band theory method in the sense that all eigenvalues for a given k are obtained from one matrix diagonalization, but it differs from other fast band theory methods in that it is derived entirely from multiple-scattering theory, without the introduction of a Rayleigh-Ritz variations step. In this theory, the atomic potentials are shifted by Δσ(r) with Δ equal to E-E 0 and σ(r) equal to one when r is inside the Wigner-Seitz cell and zero otherwise, and it turns out that the matrix of coefficients is an entire function of Δ. This matrix can be terminated to give a linear KKR, quadratic KKR, cubic KKR,..., or not terminated at all to give the pivoted multiple-scattering equations. Full potential are no harder to deal with than potentials with a shape approximation

Resolvent kernel for the Kohn Laplacian on Heisenberg groups

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Neur Eddine Askour

2002-07-01

Full Text Available We present a formula that relates the Kohn Laplacian on Heisenberg groups and the magnetic Laplacian. Then we obtain the resolvent kernel for the Kohn Laplacian and find its spectral density. We conclude by obtaining the Green kernel for fractional powers of the Kohn Laplacian.

Novel Approaches to Spectral Properties of Correlated Electron Materials: From Generalized Kohn-Sham Theory to Screened Exchange Dynamical Mean Field Theory

Science.gov (United States)

Delange, Pascal; Backes, Steffen; van Roekeghem, Ambroise; Pourovskii, Leonid; Jiang, Hong; Biermann, Silke

2018-04-01

The most intriguing properties of emergent materials are typically consequences of highly correlated quantum states of their electronic degrees of freedom. Describing those materials from first principles remains a challenge for modern condensed matter theory. Here, we review, apply and discuss novel approaches to spectral properties of correlated electron materials, assessing current day predictive capabilities of electronic structure calculations. In particular, we focus on the recent Screened Exchange Dynamical Mean-Field Theory scheme and its relation to generalized Kohn-Sham Theory. These concepts are illustrated on the transition metal pnictide BaCo2As2 and elemental zinc and cadmium.

Time-dependent Kohn-Sham approach to quantum electrodynamics

International Nuclear Information System (INIS)

Ruggenthaler, M.; Mackenroth, F.; Bauer, D.

2011-01-01

We prove a generalization of the van Leeuwen theorem toward quantum electrodynamics, providing the formal foundations of a time-dependent Kohn-Sham construction for coupled quantized matter and electromagnetic fields. We circumvent the symmetry-causality problems associated with the action-functional approach to Kohn-Sham systems. We show that the effective external four-potential and four-current of the Kohn-Sham system are uniquely defined and that the effective four-current takes a very simple form. Further we rederive the Runge-Gross theorem for quantum electrodynamics.

A Hohenberg-Kohn theorem for non-local potentials

International Nuclear Information System (INIS)

Meron, E.; Katriel, J.

1977-01-01

It is shown that within any class of commuting one-body potentials a Hohenberg-Kohn type theorem is satisfied with respect to an appropriately defined density. The Hohenberg-Kohn theorem for local potentials follows as a special case. (Auth.)

A spectral scheme for Kohn-Sham density functional theory of clusters

Science.gov (United States)

Banerjee, Amartya S.; Elliott, Ryan S.; James, Richard D.

2015-04-01

Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems - the plane-wave method - is a spectral method based on eigenfunction expansion, we formulate a spectral method designed towards solving the Kohn-Sham equations for clusters. This allows for efficient calculation of the electronic structure of clusters (and molecules) with high accuracy and systematic convergence properties without the need for any artificial periodicity. The basis functions in this method form a complete orthonormal set and are expressible in terms of spherical harmonics and spherical Bessel functions. Computation of the occupied eigenstates of the discretized Kohn-Sham Hamiltonian is carried out using a combination of preconditioned block eigensolvers and Chebyshev polynomial filter accelerated subspace iterations. Several algorithmic and computational aspects of the method, including computation of the electrostatics terms and parallelization are discussed. We have implemented these methods and algorithms into an efficient and reliable package called ClusterES (Cluster Electronic Structure). A variety of benchmark calculations employing local and non-local pseudopotentials are carried out using our package and the results are compared to the literature. Convergence properties of the basis set are discussed through numerical examples. Computations involving large systems that contain thousands of electrons are demonstrated to highlight the efficacy of our methodology. The use of our method to study clusters with arbitrary point group symmetries is briefly discussed.

Extension of the Kohn-Sham formulation of density functional theory to finite temperature

Science.gov (United States)

Gonis, A.; Däne, M.

2018-05-01

Based on Mermin's extension of the Hohenberg and Kohn theorems to non-zero temperature, the Kohn-Sham formulation of density functional theory (KS-DFT) is generalized to finite temperature. We show that present formulations are inconsistent with Mermin's functional containing expressions, in particular describing the Coulomb energy, that defy derivation and are even in violation of rules of logical inference. More; current methodology is in violation of fundamental laws of both quantum and classical mechanics. Based on this feature, we demonstrate the impossibility of extending the KS formalism to finite temperature through the self-consistent solutions of the single-particle Schrödinger equation of T > 0. Guided by the form of Mermin's functional that depends on the eigenstates of a Hamiltonian, determined at T = 0, we base our extension of KS-DFT on the determination of the excited states of a non-interacting system at the zero of temperature. The resulting formulation is consistent with that of Mermin constructing the free energy at T > 0 in terms of the excited states of a non-interacting Hamiltonian (system) that, within the KS formalism, are described by Slater determinants. To determine the excited states at T = 0 use is made of the extension of the Hohenberg and Kohn theorems to excited states presented in previous work applied here to a non-interacting collection of replicas of a non-interacting N-particle system, whose ground state density is taken to match that of K non-interacting replicas of an interacting N-particle system at T = 0 . The formalism allows for an ever denser population of the excitation spectrum of a Hamiltonian, within the KS approximation. The form of the auxiliary potential, (Kohn-Sham potential), is formally identical to that in the ground state formalism with the contribution of the Coulomb energy provided by the derivative of the Coulomb energy in all excited states taken into account. Once the excited states are determined, the

The inclusion of π functions in the treatment of low-energy positron-hydrogen-molecule scattering by a generalisation of the Kohn method

International Nuclear Information System (INIS)

Armour, E.A.G.

1985-01-01

In the application of a generalisation of the Kohn method to low-energy positron-hydrogen-molecule scattering, up to 31 short-range correlation functions, made up of one-particle functions of σ symmetry, were included in the trial function. In the calculation described in this paper, the flexibility of the trial function is greatly improved by the inclusion of up to 64-short-range correlation functions of which 32 contain products of one-particle functions of π symmetry. The behaviour of the phaseshift values with increasing incident energy is qualitatively similar to the behaviour of the corresponding S-wave phaseshifts in low-energy positron-helium scattering. Comparison with experiment indicates that the results reproduce qualitatively the experimental trend at very low energies but higher partial waves must make a significant contribution to the total cross section above about 0.1 eV. (author)

The inclusion of long-range polarisation functions in calculations of low-energy e+-H2 scattering using the Kohn method

International Nuclear Information System (INIS)

Armour, E.A.G.; Plummer, M.

1989-01-01

An explanation is given of why it is necessary to include long-range polarisation functions in the trial function when carrying out Kohn calculations of low-energy positron (and electron) scattering by atoms and simple molecules. The asymptotic form of these functions in low-energy e + -H 2 scattering is deduced. Appropriate functions with this asymptotic form are used to represent the closed-channel part of the wavefunction in a Kohn calculation of the lowest partial wave of Σ u + symmetry in e + -H 2 scattering at very low energies. For k≤0.03a 0 -1 , the results obtained are in good agreement with those obtained using the Born approximation and the asymptotic forms of the static and polarisation potentials. The relationship is pointed out between this method of taking into account long-range polarisation and the polarised pseudostate method used in R-matrix calculations. (author)

Extended application of Kohn-Sham first-principles molecular dynamics method with plane wave approximation at high energy—From cold materials to hot dense plasmas

International Nuclear Information System (INIS)

Zhang, Shen; Kang, Wei; Wang, Hongwei; Zhang, Ping; He, X. T.

2016-01-01

An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham scheme is proposed to elevate the temperature limit of the FPMD method in the calculation of dense plasmas. The extended method treats the wave functions of high energy electrons as plane waves analytically and thus expands the application of the FPMD method to the region of hot dense plasmas without suffering from the formidable computational costs. In addition, the extended method inherits the high accuracy of the Kohn-Sham scheme and keeps the information of electronic structures. This gives an edge to the extended method in the calculation of mixtures of plasmas composed of heterogeneous ions, high-Z dense plasmas, lowering of ionization potentials, X-ray absorption/emission spectra, and opacities, which are of particular interest to astrophysics, inertial confinement fusion engineering, and laboratory astrophysics.

Extended application of Kohn-Sham first-principles molecular dynamics method with plane wave approximation at high energy—From cold materials to hot dense plasmas

Energy Technology Data Exchange (ETDEWEB)

Zhang, Shen; Kang, Wei, E-mail: weikang@pku.edu.cn [Center for Applied Physics and Technology, HEDPS, Peking University, Beijing 100871 (China); College of Engineering, Peking University, Beijing 100871 (China); Wang, Hongwei [College of Engineering, Peking University, Beijing 100871 (China); Zhang, Ping, E-mail: zhang-ping@iapcm.ac.cn [Center for Applied Physics and Technology, HEDPS, Peking University, Beijing 100871 (China); LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China); He, X. T., E-mail: xthe@iapcm.ac.cn [Center for Applied Physics and Technology, HEDPS, and IFSA Collaborative Innovation Center of MoE, Peking University, Beijing 100871 (China); Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China)

2016-04-15

An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham scheme is proposed to elevate the temperature limit of the FPMD method in the calculation of dense plasmas. The extended method treats the wave functions of high energy electrons as plane waves analytically and thus expands the application of the FPMD method to the region of hot dense plasmas without suffering from the formidable computational costs. In addition, the extended method inherits the high accuracy of the Kohn-Sham scheme and keeps the information of electronic structures. This gives an edge to the extended method in the calculation of mixtures of plasmas composed of heterogeneous ions, high-Z dense plasmas, lowering of ionization potentials, X-ray absorption/emission spectra, and opacities, which are of particular interest to astrophysics, inertial confinement fusion engineering, and laboratory astrophysics.

Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states

DEFF Research Database (Denmark)

Senjean, Bruno; Knecht, Stefan; Jensen, Hans Jørgen Aa

2015-01-01

Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is, in principle, very attractive but has been hard to use in practice. A practical model based on GOK-DFT for the calculation of electronic excitation energies is discussed. The model relies on two modifications of GOK-DFT: use...... promising results have been obtained for both single (including charge transfer) and double excitations with spin-independent short-range local and semilocal functionals. Even at the Kohn-Sham ensemble DFT level, which is recovered when the range-separation parameter is set to 0, LIM performs better than...

Kohn anomalies in superconductors

International Nuclear Information System (INIS)

Flatte, M.E.

1994-01-01

The detailed behavior of phonon dispersion curves near momenta which span the electronic Fermi sea in a superconductor is presented. An anomaly, similar to the metallic Kohn anomaly, exists in a superconductor's dispersion curves when the frequency of the photon spanning the Fermi sea exceeds twice the superconducting energy gap. This anomaly occurs at approximately the same momentum but is stronger than the normal-state Kohn anomaly. It also survives at finite temperature, unlike the metallic anomaly. Determination of Fermi-surface diameters from the location of these anomalies, therefore, may be more successful in the superconducting phase than in the normal state. However, the superconductor's anomaly fades rapidly with increased phonon frequency and becomes unobservable when the phonon frequency greatly exceeds the gap. This constraint makes these anomalies useful only in high-temperature superconductors such as La 1.85 Sr 0.15 CuO 4

Current Issues in Finite-T Density-Functional Theory and Warm-Correlated Matter †

Directory of Open Access Journals (Sweden)

M. W. C. Dharma-wardana

2016-03-01

Full Text Available Finite-temperature density functional theory (DFT has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM.Warm-dense matter (WDM, ultra-fast matter (UFM, and high-energy density matter (HEDM may all be regarded as subclasses of WCM. Strong electron-electron, ion-ion and electron-ion correlation effects and partial degeneracies are found in these systems where the electron temperature Te is comparable to the electron Fermi energy EF. Thus, many electrons are in continuum states which are partially occupied. The ion subsystem may be solid, liquid or plasma, with many states of ionization with ionic charge Zj. Quasi-equilibria with the ion temperature Ti ≠ Te are common. The ion subsystem in WCM can no longer be treated as a passive “external potential”, as is customary in T = 0 DFT dominated by solid-state theory or quantum chemistry. Many basic questions arise in trying to implement DFT for WCM. Hohenberg-Kohn-Mermin theory can be adapted for treating these systems if suitable finite-T exchange-correlation (XC functionals can be constructed. They are functionals of both the one-body electron density ne and the one-body ion densities ρj. Here, j counts many species of nuclei or charge states. A method of approximately but accurately mapping the quantum electrons to a classical Coulomb gas enables one to treat electron-ion systems entirely classically at any temperature and arbitrary spin polarization, using exchange-correlation effects calculated in situ, directly from the pair-distribution functions. This eliminates the need for any XC-functionals. This classical map has been used to calculate the equation of state of WDM systems, and construct a finite-T XC functional that is found to be in close agreement with recent quantum path-integral simulation data. In this review, current developments and concerns in finite-T DFT, especially in the context of non-relativistic warm

Joachim kohn (1912-1987) and the origin of cellulose acetate electrophoresis.

Science.gov (United States)

Rocco, Richard M

2005-10-01

The year 2006 marks the 50th anniversary of the discovery of cellulose acetate (CA) electrophoresis by Joachim Kohn, a pathologist at Queen Mary's Hospital in Roehampton, London. During a career in pathology that began in 1950 and spanned 37 years, Kohn published more than 50 papers in clinical laboratory medicine. He was the first to report the use of CA microbiology filters as solid supports for zone electrophoresis and the separation of hemoglobin phenotypes on CA membranes. Kohn also invented a new electrophoresis chamber and an 8-position stamp applicator especially for use with CA membranes. Beginning in 1957, Kohn pioneered the development of CA techniques for immunoelectrophoresis, counter immunoelectrophoresis, radial immunodiffusion, protein blotting, and immunofixation. He also designed a transport dressing for burn patients and was the first person to describe the use of an enzyme-based dipstick for measuring fingerstick blood glucose concentrations. This short review highlights Kohn's discovery of CA electrophoresis and his contributions to the development of this procedure.

Kohn anomaly in phonon driven superconductors

International Nuclear Information System (INIS)

Das, M P; Chaudhury, R

2014-01-01

Anomalies often occur in the physical world. Sometimes quite unexpectedly anomalies may give rise to new insight to an unrecognized phenomenon. In this paper we shall discuss about Kohn anomaly in a conventional phonon-driven superconductor by using a microscopic approach. Recently Aynajian et al.'s experiment showed a striking feature; the energy of phonon at a particular wave-vector is almost exactly equal to twice the energy of the superconducting gap. Although the phonon mechanism of superconductivity is well known for many conventional superconductors, as has been noted by Scalapino, the new experimental results reveal a genuine puzzle. In our recent work we have presented a detailed theoretical analysis with the help of microscopic calculations to unravel this mystery. We probe this aspect of phonon behaviour from the properties of electronic polarizability function in the superconducting phase of a Fermi liquid metal, leading to the appearance of a Kohn singularity. We show the crossover to the standard Kohn anomaly of the normal phase for temperatures above the transition temperature. Our analysis provides a nearly complete explanation of this new experimentally discovered phenomenon. This report is a shorter version of our recent work in JPCM.

The Kohn-Luttinger mechanism and phase diagram of the superconducting state in the Shubin-Vonsovsky model

International Nuclear Information System (INIS)

Kagan, M. Yu.; Val’kov, V. V.; Mitskan, V. A.; Korovuskin, M. M.

2013-01-01

Using the Shubin-Vonsovsky model in the weak-coupling regime W > U > V (W is the bandwidth, U is the Hubbard onsite repulsion, and V is the Coulomb interaction at neighboring sites) based on the Kohn-Luttinger mechanism, we determined the regions of the existence of the superconducting phases with the d xy , p, s, and d x 2 -y 2 symmetry types of the order parameter. It is shown that the effective interaction in the Cooper channel considerably depends not only on single-site but also on intersite Coulomb correlations. This is demonstrated by the example of the qualitative change and complication of the phase diagram of the superconducting state. The superconducting (SC) phase induction mechanism is determined taking into account polarization contributions in the second-order perturbation theory in the Coulomb interaction. The results obtained for the angular dependence of the superconducting gap in different channels are compared with angule-resolved photoemission spectroscopy (ARPES) results. The influence of long-range hops in the phase diagram and critical superconducting transition temperature in different channels is analyzed. The conditions for the appearance of the Kohn-Luttinger superconductivity with the d x 2 -y 2 symmetry and high critical temperatures T c ∼ 100 K near the half-filling are determined

ELSI: A unified software interface for Kohn-Sham electronic structure solvers

Science.gov (United States)

Yu, Victor Wen-zhe; Corsetti, Fabiano; García, Alberto; Huhn, William P.; Jacquelin, Mathias; Jia, Weile; Lange, Björn; Lin, Lin; Lu, Jianfeng; Mi, Wenhui; Seifitokaldani, Ali; Vázquez-Mayagoitia, Álvaro; Yang, Chao; Yang, Haizhao; Blum, Volker

2018-01-01

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. Comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.

The Jost-Kohn inversion procedure

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Prosser, R. T.

1972-01-01

Conditions are considered that must be imposed on a class of quantum mechanical problems to obtain reasonable results by the Jost-Kohn procedure. The discussion is restricted to problems in three space-dimensions without assuming any radial or other symmetry of the potential.

Hohenberg-Kohn theorem and non-V-representable densities

International Nuclear Information System (INIS)

Englisch, H.; Englisch, R.

1983-01-01

In the density-functional formalism of Hohenberg and Kohn, the variation is only allowed over the one-particle densities which are pure-state-V-representable (PS-V-representable). Levy and Lieb proved that not every ensemble-V-representable (E-V-representable) density is PS-V-representable. Since we show that the Hohenberg-Kohn formalism can be extended to a variation over E-V-representable densities for degenerated ground states, Levy's and Lieb's result is not a counterexample to the universality of the Hohenberg-Kohn theorem. The question whether every N-representable density is E-V-representable has remained open so far. Presenting examples of non-E-V-representable densities we answer this question in the negative. Thus the value of Levy's functional for the calculation of ground-state energies is obvious, since this functional only requires the N-representability of the densities. Therefore we transfer two approaches for the calculation of excited-state energies into the framework of Levy's formalism. (orig.)

Physical interpretation and evaluation of the Kohn-Sham and Dyson components of the epsilon-I relations between the Kohn-Sham orbital energies and the ionization potentials

NARCIS (Netherlands)

Gritsenko, O.V.; Braida, B.; Baerends, E.J.

2003-01-01

Theoretical and numerical insight was gained into the relations between the Kohn-Sham orbital energies and relaxed vertical ionization potentials. A connection was made between the Kohn-Sham and Dyson one-electron theories. It was established that the energies of the occupied KS orbitals are

Exact exchange-correlation potentials of singlet two-electron systems

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Ryabinkin, Ilya G.; Ospadov, Egor; Staroverov, Viktor N.

2017-10-01

We suggest a non-iterative analytic method for constructing the exchange-correlation potential, v XC ( r ) , of any singlet ground-state two-electron system. The method is based on a convenient formula for v XC ( r ) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit v XC ( r ) , whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3 + ) using common ab initio methods and Gaussian basis sets.

Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals.

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Li, Chen; Lu, Jianfeng; Yang, Weitao

2015-12-14

We develop the gentlest ascent dynamics for Kohn-Sham density functional theory to search for the index-1 saddle points on the energy landscape of the Kohn-Sham density functionals. These stationary solutions correspond to excited states in the ground state functionals. As shown by various examples, the first excited states of many chemical systems are given by these index-1 saddle points. Our novel approach provides an alternative, more robust way to obtain these excited states, compared with the widely used ΔSCF approach. The method can be easily generalized to target higher index saddle points. Our results also reveal the physical interest and relevance of studying the Kohn-Sham energy landscape.

The Kohn-Luttinger mechanism and phase diagram of the superconducting state in the Shubin-Vonsovsky model

Energy Technology Data Exchange (ETDEWEB)

Kagan, M. Yu., E-mail: kagan@kapitza.ras.ru [Russian Academy of Sciences, Kapitza Institute for Physical Problems (Russian Federation); Val' kov, V. V.; Mitskan, V. A.; Korovuskin, M. M. [Russian Academy of Sciences, Kirenskii Physics Institute, Siberian Branch (Russian Federation)

2013-10-15

Using the Shubin-Vonsovsky model in the weak-coupling regime W > U > V (W is the bandwidth, U is the Hubbard onsite repulsion, and V is the Coulomb interaction at neighboring sites) based on the Kohn-Luttinger mechanism, we determined the regions of the existence of the superconducting phases with the d{sub xy}, p, s, and d{sub x{sup 2}-y{sup 2}} symmetry types of the order parameter. It is shown that the effective interaction in the Cooper channel considerably depends not only on single-site but also on intersite Coulomb correlations. This is demonstrated by the example of the qualitative change and complication of the phase diagram of the superconducting state. The superconducting (SC) phase induction mechanism is determined taking into account polarization contributions in the second-order perturbation theory in the Coulomb interaction. The results obtained for the angular dependence of the superconducting gap in different channels are compared with angule-resolved photoemission spectroscopy (ARPES) results. The influence of long-range hops in the phase diagram and critical superconducting transition temperature in different channels is analyzed. The conditions for the appearance of the Kohn-Luttinger superconductivity with the d{sub x{sup 2}-y{sup 2}} symmetry and high critical temperatures T{sub c} {approx} 100 K near the half-filling are determined.

Velocity form of the Kohn-Sham frequency-dependent polarizability equations

International Nuclear Information System (INIS)

Bartolotti, L.J.

1987-01-01

A single equation is derived for the determination of the first-order correction to the frequency-dependent density, due to the perturbation of a time-varying electric field. This new expression for the first-order correction to the frequency-dependent Kohn-Sham amplitudes depends explicitly upon the velocity form of the dipole-moment operator and the square of the Kohn-Sham Hamiltonian

Elimination of Spurious Fractional Charges in Dissociating Molecules by Correcting the Shape of Approximate Kohn-Sham Potentials.

Science.gov (United States)

Komsa, Darya N; Staroverov, Viktor N

2016-11-08

Standard density-functional approximations often incorrectly predict that heteronuclear diatomic molecules dissociate into fractionally charged atoms. We demonstrate that these spurious charges can be eliminated by adapting the shape-correction method for Kohn-Sham potentials that was originally introduced to improve Rydberg excitation energies [ Phys. Rev. Lett. 2012 , 108 , 253005 ]. Specifically, we show that if a suitably determined fraction of electron charge is added to or removed from a frontier Kohn-Sham orbital level, the approximate Kohn-Sham potential of a stretched molecule self-corrects by developing a semblance of step structure; if this potential is used to obtain the electron density of the neutral molecule, charge delocalization is blocked and spurious fractional charges disappear beyond a certain internuclear distance.

Meet Alfie Kohn. Part Two.

Science.gov (United States)

Swan, Deborah

1997-01-01

An interview with educator-author Alfie Kohn discusses student motivation and the need to move away from giving rewards, praise as a form of control, the importance of genuine encouragement that fosters intrinsic motivation and lifelong learning, and the role of mentors in supporting teachers who seek to change or improve traditional teaching…

The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory

Energy Technology Data Exchange (ETDEWEB)

Jin, Yifan; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu [Quantum Theory Project and Departments of Chemistry and Physics, University of Florida, Gainesville, Florida 32611 (United States)

2016-07-21

This manuscript presents the second, consistent density functional in the QTP (Quantum Theory Project) family, that is, the CAM-QTP(01). It is a new range-separated exchange-correlation functional in which the non-local exchange contribution is 100% at large separation. It follows the same basic principles of this family that the Kohn-Sham eigenvalues of the occupied orbitals approximately equal the vertical ionization energies, which is not fulfilled by most of the traditional density functional methods. This new CAM-QTP(01) functional significantly improves the accuracy of the vertical excitation energies especially for the Rydberg states in the test set. It also reproduces many other properties such as geometries, reaction barrier heights, and atomization energies.

From the Kohn-Sham band gap to the fundamental gap in solids. An integer electron approach.

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Baerends, E J

2017-06-21

It is often stated that the Kohn-Sham occupied-unoccupied gap in both molecules and solids is "wrong". We argue that this is not a correct statement. The KS theory does not allow to interpret the exact KS HOMO-LUMO gap as the fundamental gap (difference (I - A) of electron affinity (A) and ionization energy (I), twice the chemical hardness), from which it indeed differs, strongly in molecules and moderately in solids. The exact Kohn-Sham HOMO-LUMO gap in molecules is much below the fundamental gap and very close to the much smaller optical gap (first excitation energy), and LDA/GGA yield very similar gaps. In solids the situation is different: the excitation energy to delocalized excited states and the fundamental gap (I - A) are very similar, not so disparate as in molecules. Again the Kohn-Sham and LDA/GGA band gaps do not represent (I - A) but are significantly smaller. However, the special properties of an extended system like a solid make it very easy to calculate the fundamental gap from the ground state (neutral system) band structure calculations entirely within a density functional framework. The correction Δ from the KS gap to the fundamental gap originates from the response part v resp of the exchange-correlation potential and can be calculated very simply using an approximation to v resp . This affords a calculation of the fundamental gap at the same level of accuracy as other properties of crystals at little extra cost beyond the ground state bandstructure calculation. The method is based on integer electron systems, fractional electron systems (an ensemble of N- and (N + 1)-electron systems) and the derivative discontinuity are not invoked.

Kohn Anomaly and Phase Stability in Group VB Transition Metals

Directory of Open Access Journals (Sweden)

Alexander Landa

2018-03-01

Full Text Available In the periodic table, only a few pure metals exhibit lattice or magnetic instabilities associated with Fermi surface nesting, the classical examples being α-U and Cr. Whereas α-U displays a strong Kohn anomaly in the phonon spectrum that ultimately leads to the formation of charge density waves (CDWs, Cr is known for its nesting-induced spin density waves (SDWs. Recently, it has become clear that a pronounced Kohn anomaly and the corresponding softening in the elastic constants is also the key factor that controls structural transformations and mechanical properties in compressed group VB metals—materials with relatively high superconducting critical temperatures. This article reviews the current understanding of the structural and mechanical behavior of these metals under pressure with an introduction to the concept of the Kohn anomaly and how it is related to the important concept of Peierls instability. We review both experimental and theoretical results showing different manifestations of the Kohn anomaly in the transverse acoustic phonon mode TA (ξ00 in V, Nb, and Ta. Specifically, in V the anomaly triggers a structural transition to a rhombohedral phase, whereas in Nb and Ta it leads to an anomalous reduction in yield strength.

[Alfred Kohn, professor of histology at German University in Prague].

Science.gov (United States)

Nanka, O; Grim, M

2008-01-01

Prof. Kohn (1867-1959) was the head of the Institute of Histology at the Medical Faculty of German University in Prague for 26 years. In 2007 we commemorated his 140th birthday, and 2009 we will remember the 50th anniversary of his death. He entered the history of medicine by discovery of nature and origin of parathyroid glands and by pioneer research into chromaffin cells and sympathetic paraganglia. Kohn's papers on the pituitary, interstitial cells of testes, and ovaries are also related to endocrinology. All his studies are based on descriptive and comparative histological and embryological observations. Kohn was twice the dean of German Medical Faculty, and a member or honorary member of many important scientific societies. He was repeatedly nominated for Nobel Prize for physiology and medicine. For his Jewish origin he was expelled from Deutsche Gesellschaft der Wissenschaften und Künste für die Tschechoslowakische Republik in 1939 and transported to Terezin ghetto in 1943. After the war he lived in Prague. On the occasion of his 90th birthday he was elected honorary president of Anatomische Gesellschaft and awarded by the Czechoslovak Order of Labour. Alfred Kohn died in 1959. He was one of the outstanding personalities that Prague gave to the world of science.

Bypassing the Kohn-Sham equations with machine learning.

Science.gov (United States)

Brockherde, Felix; Vogt, Leslie; Li, Li; Tuckerman, Mark E; Burke, Kieron; Müller, Klaus-Robert

2017-10-11

Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields. Machine learning holds the promise of learning the energy functional via examples, bypassing the need to solve the Kohn-Sham equations. This should yield substantial savings in computer time, allowing larger systems and/or longer time-scales to be tackled, but attempts to machine-learn this functional have been limited by the need to find its derivative. The present work overcomes this difficulty by directly learning the density-potential and energy-density maps for test systems and various molecules. We perform the first molecular dynamics simulation with a machine-learned density functional on malonaldehyde and are able to capture the intramolecular proton transfer process. Learning density models now allows the construction of accurate density functionals for realistic molecular systems.Machine learning allows electronic structure calculations to access larger system sizes and, in dynamical simulations, longer time scales. Here, the authors perform such a simulation using a machine-learned density functional that avoids direct solution of the Kohn-Sham equations.

Restricted open-shell Kohn-Sham theory: N unpaired electrons

International Nuclear Information System (INIS)

Schulte, Marius; Frank, Irmgard

2010-01-01

Graphical abstract: High-spin or low-spin? The lowest-lying states for different multiplicities of iron complexes are described with a combination of restricted open-shell Kohn-Sham theory and Car-Parrinello molecular dynamics. - Abstract: We present an energy expression for restricted open-shell Kohn-Sham theory for N unpaired electrons. It is shown that it is possible to derive an explicit energy expression for all low-spin multiplets of systems that exhibit neither radial nor cylindrical symmetry. The approach was implemented in the CPMD code and tested for iron complexes.

A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues

International Nuclear Information System (INIS)

Schmidt, Tobias; Kümmel, Stephan; Kraisler, Eli; Makmal, Adi; Kronik, Leeor

2014-01-01

We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free of one-electron self-interaction, respects constraints derived from uniform coordinate scaling, and has the correct asymptotic behavior of the xc energy density. It contains one parameter that is not determined ab initio. We investigate whether it is possible to construct a functional that yields accurate binding energies and affords other advantages, specifically Kohn-Sham eigenvalues that reliably reflect ionization potentials. Tests for a set of atoms and small molecules show that within our local-hybrid form accurate binding energies can be achieved by proper optimization of the free parameter in our functional, along with an improvement in dissociation energy curves and in Kohn-Sham eigenvalues. However, the correspondence of the latter to experimental ionization potentials is not yet satisfactory, and if we choose to optimize their prediction, a rather different value of the functional's parameter is obtained. We put this finding in a larger context by discussing similar observations for other functionals and possible directions for further functional development that our findings suggest

Difficulties in applying pure Kohn-Sham density functional theory electronic structure methods to protein molecules

Science.gov (United States)

Rudberg, Elias

2012-02-01

Self-consistency-based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules with geometries obtained from the Protein Data Bank. It is found that in many cases such calculations do not converge due to vanishing HOMO-LUMO gaps. A sequence of polyproline I helix molecules is also studied and it is found that self-consistency calculations using pure functionals fail to converge for helices longer than six proline units. Since the computed gap is strongly correlated to the fraction of Hartree-Fock exchange, test calculations using both pure and hybrid density functionals are reported. The tested methods include the pure functionals BLYP, PBE and LDA, as well as Hartree-Fock and the hybrid functionals BHandHLYP, B3LYP and PBE0. The effect of including solvent molecules in the calculations is studied, and it is found that the inclusion of explicit solvent molecules around the protein fragment in many cases gives a larger gap, but that convergence problems due to vanishing gaps still occur in calculations with pure functionals. In order to achieve converged results, some modeling of the charge distribution of solvent water molecules outside the electronic structure calculation is needed. Representing solvent water molecules by a simple point charge distribution is found to give non-vanishing HOMO-LUMO gaps for the tested protein-like systems also for pure functionals.

Difficulties in applying pure Kohn-Sham density functional theory electronic structure methods to protein molecules

International Nuclear Information System (INIS)

Rudberg, Elias

2012-01-01

Self-consistency-based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules with geometries obtained from the Protein Data Bank. It is found that in many cases such calculations do not converge due to vanishing HOMO-LUMO gaps. A sequence of polyproline I helix molecules is also studied and it is found that self-consistency calculations using pure functionals fail to converge for helices longer than six proline units. Since the computed gap is strongly correlated to the fraction of Hartree-Fock exchange, test calculations using both pure and hybrid density functionals are reported. The tested methods include the pure functionals BLYP, PBE and LDA, as well as Hartree-Fock and the hybrid functionals BHandHLYP, B3LYP and PBE0. The effect of including solvent molecules in the calculations is studied, and it is found that the inclusion of explicit solvent molecules around the protein fragment in many cases gives a larger gap, but that convergence problems due to vanishing gaps still occur in calculations with pure functionals. In order to achieve converged results, some modeling of the charge distribution of solvent water molecules outside the electronic structure calculation is needed. Representing solvent water molecules by a simple point charge distribution is found to give non-vanishing HOMO-LUMO gaps for the tested protein-like systems also for pure functionals. (fast track communication)

What's It All About, Alfie? A Parent/Educator's Response to Alfie Kohn.

Science.gov (United States)

Rochester, J. Martin

1998-01-01

Rebuts Alfie Kohn's article "Only for My Kid: How Privileged Parents are Undermining School Reform" in the April 1998 "Kappan." Kohn expects the author to pay a fortune for a home in an affluent community so his kids can get violence-prevention training and sing "Kumbaya" in a mainstreamed classroom. Earning the right…

Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

Science.gov (United States)

Motamarri, Phani; Gavini, Vikram

2018-04-01

We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x . These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique [P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127 (2014), 10.1103/PhysRevB.90.115127].

Coulomb holes and correlation potentials in the helium atom

International Nuclear Information System (INIS)

Slamet, M.; Sahni, V.

1995-01-01

Thus, the asymptotic structure of the exchange-correlation potential W xc (r) of the work formalism is that of W x (r) which is (-1/r). We also detemine via the Kinoshita wave function the correlation potential μ c (r) of Kohn-Sham theory, which differs from W c (r) in that it also incorporates the effects of the correlation contribution to the kinetic energy. Consequently, it is less attractive than W c (r), but also has zero slope at the nucleus. However, as is known, the potential μ c (r) is nonmonotonic, since it goes positive within the atom, then becomes negative in the classically forbidden region, finally vanishing asymptotically as a negative function. Since the exchange potentials of the work formalism and Kohn-Sham theory are the same for this atom, and because W c (r) is strictly representative of Coulomb correlations, we attribute the nonmonotonicity and positiveness of the Kohn-Sham potential μ c (r) to the correlation kinetic energy. This conclusion is consistent with the result that the difference between the correlation energies determined within the work formalism from the dynamic Coulomb hole and Kohn-Sham theory is equal to the correlation contribution to the kinetic energy

Talks with Teachers: Clyde F. Kohn.

Science.gov (United States)

Souza, Anthony R. de

1984-01-01

Kohn--a geographer who has taught at all educational levels and is a former president of the National Council for Geographic Education and the American Association of Geographers--talks about his family and schooling, cooperation between professional organizations, his role in the High School Geography Project, and his interest in enology. (RM)

Construction of integrable model Kohn-Sham potentials by analysis of the structure of functional derivatives

International Nuclear Information System (INIS)

Gaiduk, Alex P.; Staroverov, Viktor N.

2011-01-01

A directly approximated exchange-correlation potential should, by construction, be a functional derivative of some density functional in order to avoid unphysical results. Using generalized gradient approximations (GGAs) as an example, we show that functional derivatives of explicit density functionals have a very rigid inner structure, the knowledge of which allows one to build the entire functional derivative from a small part. Based on this analysis, we develop a method for direct construction of integrable Kohn-Sham potentials. As an illustration, we transform the model potential of van Leeuwen and Baerends (which is not a functional derivative) into a semilocal exchange potential that has a parent GGA, yields accurate energies, and is free from the artifacts inherent in existing semilocal potential approximations.

Application of a generalisation of the Kohn variational method to the calculation of cross sections for low-energy positron-hydrogen-molecule scattering

International Nuclear Information System (INIS)

Armour, E.A.G.

1984-01-01

The phaseshift corresponding to the lowest partial wave and the associated approximation to the total cross section are calculated for low-energy positron-hydrogen-molecule scattering using a generalisation of the Kohn variational method. The trial wavefunction is expressed in terms of confocal elliptical coordinates. Except at incident positron energies below about 2 eV, reasonable agreement with experiment is obtained below the positronium formation threshold at 8.63 eV. (author)

Kohn's theorem in a superfluid Fermi gas with a Feshbach resonance

International Nuclear Information System (INIS)

Ohashi, Y.

2004-01-01

We investigate the dipole mode in a superfluid gas of Fermi atoms trapped in a harmonic potential. According to Kohn's theorem, the frequency of this collective mode is not affected by an interaction between the atoms and is always equal to the trap frequency. This remarkable property, however, does not necessarily hold in an approximate theory. We explicitly prove that the Hartree-Fock-Bogoliubov generalized random phase approximation (HFB-GRPA), including a coupling between fluctuations in the density and Cooper channels, is consistent with both Kohn's theorem as well as Goldstone's theorem. This proof can be immediately extended to the strong-coupling superfluid theory developed by Nozieres and Schmitt-Rink (NSR), where the effect of superfluid fluctuations is included within the Gaussian level. As a result, the NSR-GRPA formalism can be used to study collective modes in the BCS-BEC crossover region in a manner which is consistent with Kohn's theorem. We also include the effect of a Feshbach resonance and a condensate of the associated molecular bound states. A detailed discussion is given of the unusual nature of the Kohn mode eigenfunctions in a Fermi superfluid, in the presence and absence of a Feshbach resonance. When the molecular bosons feel a different trap frequency from the Fermi atoms, the dipole frequency is shown to depend on the strength of effective interaction associated with the Feshbach resonance

About long range pairing correlations in the Hubbard U-t-t' models

International Nuclear Information System (INIS)

Moreo, A.

1991-01-01

Using a quantum Monte Carlo method the authors measured pair correlation functions with different symmetries as a function of the filling, U/t and t'/t for the Hubbard and U-t-t' models. For the first time the Monte Carlo results are presented for U/t larger than the bandwidth 8t, away from half-filling. D-wave and extended S-wave pairing correlations are enhanced. D-wave pairing is stronger at half-filling but this behavior is reversed when the filling decreases. However, none of the eight pairing correlations that were studied increases as a function of lattice size, which makes the existence of long range superconducting order unlikely. (author). 10 refs.; 5 figs

The Relation between Parental Values and Parenting Behavior: A Test of the Kohn Hypothesis.

Science.gov (United States)

Luster, Tom; And Others

1989-01-01

Used data on 65 mother-infant dyads to test Kohn's hypothesis concerning the relation between values and parenting behavior. Findings support Kohn's hypothesis that parents who value self-direction would emphasize supportive function of parenting and parents who value conformity would emphasize their obligations to impose restraints. (Author/NB)

Simultaneous acquisition for T2 -T2 Exchange and T1 -T2 correlation NMR experiments

Science.gov (United States)

Montrazi, Elton T.; Lucas-Oliveira, Everton; Araujo-Ferreira, Arthur G.; Barsi-Andreeta, Mariane; Bonagamba, Tito J.

2018-04-01

The NMR measurements of longitudinal and transverse relaxation times and its multidimensional correlations provide useful information about molecular dynamics. However, these experiments are very time-consuming, and many researchers proposed faster experiments to reduce this issue. This paper presents a new way to simultaneously perform T2 -T2 Exchange and T1 -T2 correlation experiments by taking the advantage of the storage time and the two steps phase cycling used for running the relaxation exchange experiment. The data corresponding to each step is either summed or subtracted to produce the T2 -T2 and T1 -T2 data, enhancing the information obtained while maintaining the experiment duration. Comparing the results from this technique with traditional NMR experiments it was possible to validate the method.

Finite element (fem) Kohn-Sham density functional approach to lighter dimers

International Nuclear Information System (INIS)

Kolb, D.; Kopylow, A.V.; Duesterhoft, C.; Heinemann, D.

1998-01-01

The very accurate Finite Element Method has been employed for a comparative study of various combinations of frequently used exchange and correlation density functionals both local and non-local. We also investigated the properties of the Colle- Salvetti orbital functional in KLI approximation. All these studies were done for atoms and dimers of the sp-shell which exhibits a rich variety of system dependent properties. Moving through the sp-shell we compare binding energies, radii and vibrational frequencies for ground state and excited configurations and also compute potential energy surfaces (curves) as a function of internuclear distance. The dependency of total energies on occupation number variations of the Kohn-Sham orbitals provides inferences on polarisation and alignment. An interesting question is how to incorporate at least approximately non- relativistic strict physical conservation laws like spin S 2 and S z , angular momentum L 2 and L z and parity and how to allow for symmetry breaking necessary for the dissociation e.g. of N 2 . (Copyright (1998) World Scientific Publishing Co. Pte. Ltd)

A Kohn-Sham system at zero temperature

DEFF Research Database (Denmark)

Cornean, Horia; Hoke, K.; Neidhardt, H.

2008-01-01

A one-dimensional Kohn-Sham system for spin particles is considered which effectively describes semiconductor nanostructures, and which is investigated at zero temperature. We prove the existence of solutions and derive a priori estimates. For this purpose we find estimates for eigenvalues...... by monotonicity arguments. Finally, we investigate the behavior of the system if the temperature approaches zero....

Complex Kohn variational principle for two-nucleon bound-state and scattering with the tensor potential

International Nuclear Information System (INIS)

Araujo Junior, C.F. de; Adhikari, S.K.; Tomio, L.

1993-10-01

Complex Kohn variational principle is applied to the numerical solution of the fully off-shell Lippmann-Schwinger equation for nucleon-nucleon scattering for various partial waves including the coupled 3 S 1 - 3 D 1 channel. Analytic expressions are obtained for all the integrals in the method for a suitable choice of expansion functions. Calculations with the partial waves 1 S 0 , 1 P 1 , 1 D 2 , and 3 S 1 - 3 D 1 of the Reid soft core potential show that the method converges faster than other solution schemes not only for the phase shift but also for the off-shell t matrix elements. It is also shown that its is trivial to modify this variational principle in order to make it suitable for bound-stage calculations. The bound-state approach is illustrated for the 3 S 1 - 3 D 1 channel of the Reid soft-core potential for calculating the deuteron binding, wave function and the D state asymptotic parameters. (author)

Virial theorem in the Kohn-Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies

NARCIS (Netherlands)

Rodriguez, A.; Ayers, P.W.; Gotz, A.W.; Castillo-Alvarado, F.L.

2009-01-01

A new approach for computing the atom-in-molecule [quantum theory of atoms in molecule (QTAIM)] energies in Kohn-Sham density-functional theory is presented and tested by computing QTAIM energies for a set of representative molecules. In the new approach, the contribution for the correlation-kinetic

Poisson equation in the Kohn-Sham Coulomb problem

OpenAIRE

Manby, F. R.; Knowles, Peter James

2001-01-01

We apply the Poisson equation to the quantum mechanical Coulomb problem for many-particle systems. By introducing a suitable basis set, the two-electron Coulomb integrals become simple overlaps. This offers the possibility of very rapid linear-scaling treatment of the Coulomb contribution to Kohn-Sham theory.

Effective electronic-only Kohn-Sham equations for the muonic molecules.

Science.gov (United States)

Rayka, Milad; Goli, Mohammad; Shahbazian, Shant

2018-03-28

A set of effective electronic-only Kohn-Sham (EKS) equations are derived for the muonic molecules (containing a positively charged muon), which are completely equivalent to the coupled electronic-muonic Kohn-Sham equations derived previously within the framework of the nuclear-electronic orbital density functional theory (NEO-DFT). The EKS equations contain effective non-coulombic external potentials depending on parameters describing the muon's vibration, which are optimized during the solution of the EKS equations making the muon's KS orbital reproducible. It is demonstrated that the EKS equations are derivable from a certain class of effective electronic Hamiltonians through applying the usual Hohenberg-Kohn theorems revealing a "duality" between the NEO-DFT and the effective electronic-only DFT methodologies. The EKS equations are computationally applied to a small set of muoniated organic radicals and it is demonstrated that a mean effective potential may be derived for this class of muonic species while an electronic basis set is also designed for the muon. These computational ingredients are then applied to muoniated ferrocenyl radicals, which had been previously detected experimentally through adding a muonium atom to ferrocene. In line with previous computational studies, from the six possible species, the staggered conformer, where the muon is attached to the exo position of the cyclopentadienyl ring, is deduced to be the most stable ferrocenyl radical.

Kohn anomalies in momentum dependence of magnetic susceptibility of some three-dimensional systems

Science.gov (United States)

Stepanenko, A. A.; Volkova, D. O.; Igoshev, P. A.; Katanin, A. A.

2017-11-01

We study a question of the presence of Kohn points, yielding at low temperatures nonanalytic momentum dependence of magnetic susceptibility near its maximum, in electronic spectra of some threedimensional systems. In particular, we consider a one-band model on face-centered cubic lattice with hopping between the nearest and next-nearest neighbors, which models some aspects of the dispersion of ZrZn2, and the two-band model on body-centered cubic lattice, modeling the dispersion of chromium. For the former model, it is shown that Kohn points yielding maxima of susceptibility exist in a certain (sufficiently wide) region of electronic concentrations; the dependence of the wave vectors, corresponding to the maxima, on the chemical potential is investigated. For the two-band model, we show the existence of the lines of Kohn points, yielding maximum susceptibility, whose position agrees with the results of band structure calculations and experimental data on the wave vector of antiferromagnetism of chromium.

Kohn-Luttinger superconductivity in monolayer and bilayer semimetals with the Dirac spectrum

International Nuclear Information System (INIS)

Kagan, M. Yu.; Mitskan, V. A.; Korovushkin, M. M.

2014-01-01

The effect of Coulomb interaction in an ensemble of Dirac fermions on the formation of superconducting pairing in monolayer and bilayer doped graphene is studied using the Kohn-Luttinger mechanism disregarding the Van der Waals potential of the substrate and impurities. The electronic structure of graphene is described using the Shubin-Vonsovsky model taking into account the intratomic, interatomic, and interlayer (in the case of bilayer graphene) Coulomb interactions between electrons. The Cooper instability is determined by solving the Bethe-Saltpeter integral equation. The renormalized scattering amplitude is obtained with allowance for the Kohn-Luttinger polarization contributions up to the second order of perturbation theory in the Coulomb interaction. It plays the role of effective interaction in the Bethe-Salpeter integral equation. It is shown that the allowance for the Kohn-Luttinger renormalizations as well as intersite Coulomb interaction noticeably affects the competition between the superconducting phases with the f-wave and d + id-wave symmetries of the order parameter. It is demonstrated that the superconducting transition temperature for an idealized graphene bilayer with significant interlayer Coulomb interaction between electrons is noticeably higher than in the monolayer case

Architecture student Meredith Baber wins Kohn Pedersen Fox Traveling Fellowship

OpenAIRE

Chadwick, Heather Riley

2009-01-01

Meredith Baber of Cartersville, Va., a fourth-year honors architecture student in the School of Architecture + Design, is the first student in the history of Virginia Tech to win a prestigious Kohn Pederson Fox (KPF) Associates Travelling Fellowship.

Electron density in reasonably real metallic surfaces, including interchange and correlation effects

International Nuclear Information System (INIS)

Moraga, L.A.; Martinez, G.

1981-01-01

By means of a new method, the electron density in a jellium surface is calculated taking in account interchange and correlation effects; reproducing, in this way, the Lang and Kohn results. The new method is self-consistent but not iterative and hence is possible extend it to the solution of the same problem in more reasonably real metallic surfaces. (L.C.) [pt

Phonon dispersion and Kohn anomalies in the alloy Cu8.84Al0.16

International Nuclear Information System (INIS)

Chou, H.; Shapiro, S.M.; Moss, S.C.; Mostoller, M.

1990-01-01

The authors have made detailed measurements of phonon frequencies along all high-symmetry directions on a large single crystal of Cu 0.84 Al 0.16 at room temperature. Phonon frequencies were ascertained to better than ±0.03 meV. Inter-atomic force constants and vibrational density of states were calculated by performing a Born-von Karman analysis on the complete set of phonon dispersion curves. In contrast to the case of pure Cu, no evident Kohn anomaly (neither in the phonon dispersion itself nor in the derivatives) was observed near the expected wave vector q = 2k F . The absence of Kohn anomalies in the present system could be due either to a smeared out Fermi surface or to the possibility that the electron-electron interaction which screens the inter-ionic potential is not the dominant interaction in the system: i.e., the existence of Kohn anomalies in these alloys may depend mainly on the details of the electron-phonon interaction

MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids.

Science.gov (United States)

Yu, Haoyu S; He, Xiao; Truhlar, Donald G

2016-03-08

Kohn-Sham density functional theory is widely used for applications of electronic structure theory in chemistry, materials science, and condensed-matter physics, but the accuracy depends on the quality of the exchange-correlation functional. Here, we present a new local exchange-correlation functional called MN15-L that predicts accurate results for a broad range of molecular and solid-state properties including main-group bond energies, transition metal bond energies, reaction barrier heights, noncovalent interactions, atomic excitation energies, ionization potentials, electron affinities, total atomic energies, hydrocarbon thermochemistry, and lattice constants of solids. The MN15-L functional has the same mathematical form as a previous meta-nonseparable gradient approximation exchange-correlation functional, MN12-L, but it is improved because we optimized it against a larger database, designated 2015A, and included smoothness restraints; the optimization has a much better representation of transition metals. The mean unsigned error on 422 chemical energies is 2.32 kcal/mol, which is the best among all tested functionals, with or without nonlocal exchange. The MN15-L functional also provides good results for test sets that are outside the training set. A key issue is that the functional is local (no nonlocal exchange or nonlocal correlation), which makes it relatively economical for treating large and complex systems and solids. Another key advantage is that medium-range correlation energy is built in so that one does not need to add damped dispersion by molecular mechanics in order to predict accurate noncovalent binding energies. We believe that the MN15-L functional should be useful for a wide variety of applications in chemistry, physics, materials science, and molecular biology.

SQDFT: Spectral Quadrature method for large-scale parallel O(N) Kohn-Sham calculations at high temperature

Science.gov (United States)

Suryanarayana, Phanish; Pratapa, Phanisri P.; Sharma, Abhiraj; Pask, John E.

2018-03-01

We present SQDFT: a large-scale parallel implementation of the Spectral Quadrature (SQ) method for O(N) Kohn-Sham Density Functional Theory (DFT) calculations at high temperature. Specifically, we develop an efficient and scalable finite-difference implementation of the infinite-cell Clenshaw-Curtis SQ approach, in which results for the infinite crystal are obtained by expressing quantities of interest as bilinear forms or sums of bilinear forms, that are then approximated by spatially localized Clenshaw-Curtis quadrature rules. We demonstrate the accuracy of SQDFT by showing systematic convergence of energies and atomic forces with respect to SQ parameters to reference diagonalization results, and convergence with discretization to established planewave results, for both metallic and insulating systems. We further demonstrate that SQDFT achieves excellent strong and weak parallel scaling on computer systems consisting of tens of thousands of processors, with near perfect O(N) scaling with system size and wall times as low as a few seconds per self-consistent field iteration. Finally, we verify the accuracy of SQDFT in large-scale quantum molecular dynamics simulations of aluminum at high temperature.

Band-structure calculations of noble-gas and alkali halide solids using accurate Kohn-Sham potentials with self-interaction correction

International Nuclear Information System (INIS)

Li, Y.; Krieger, J.B.; Norman, M.R.; Iafrate, G.J.

1991-01-01

The optimized-effective-potential (OEP) method and a method developed recently by Krieger, Li, and Iafrate (KLI) are applied to the band-structure calculations of noble-gas and alkali halide solids employing the self-interaction-corrected (SIC) local-spin-density (LSD) approximation for the exchange-correlation energy functional. The resulting band gaps from both calculations are found to be in fair agreement with the experimental values. The discrepancies are typically within a few percent with results that are nearly the same as those of previously published orbital-dependent multipotential SIC calculations, whereas the LSD results underestimate the band gaps by as much as 40%. As in the LSD---and it is believed to be the case even for the exact Kohn-Sham potential---both the OEP and KLI predict valence-band widths which are narrower than those of experiment. In all cases, the KLI method yields essentially the same results as the OEP

Ground-state properties of trapped Bose-Fermi mixtures: Role of exchange correlation

International Nuclear Information System (INIS)

Albus, Alexander P.; Wilkens, Martin; Illuminati, Fabrizio

2003-01-01

We introduce density-functional theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local-density approximation. We solve numerically the Kohn-Sham system, and determine the boson and fermion density distributions and the ground-state energy of a trapped, dilute mixture beyond mean-field approximation. The importance of the corrections due to exchange correlation is discussed by a comparison with current experiments; in particular, we investigate the effect of the repulsive potential-energy contribution due to exchange correlation on the stability of the mixture against collapse

Propagators for the Time-Dependent Kohn-Sham Equations: Multistep, Runge-Kutta, Exponential Runge-Kutta, and Commutator Free Magnus Methods.

Science.gov (United States)

Gómez Pueyo, Adrián; Marques, Miguel A L; Rubio, Angel; Castro, Alberto

2018-05-09

We examine various integration schemes for the time-dependent Kohn-Sham equations. Contrary to the time-dependent Schrödinger's equation, this set of equations is nonlinear, due to the dependence of the Hamiltonian on the electronic density. We discuss some of their exact properties, and in particular their symplectic structure. Four different families of propagators are considered, specifically the linear multistep, Runge-Kutta, exponential Runge-Kutta, and the commutator-free Magnus schemes. These have been chosen because they have been largely ignored in the past for time-dependent electronic structure calculations. The performance is analyzed in terms of cost-versus-accuracy. The clear winner, in terms of robustness, simplicity, and efficiency is a simplified version of a fourth-order commutator-free Magnus integrator. However, in some specific cases, other propagators, such as some implicit versions of the multistep methods, may be useful.

The static response function in Kohn-Sham theory: An appropriate basis for its matrix representation in case of finite AO basis sets

International Nuclear Information System (INIS)

Kollmar, Christian; Neese, Frank

2014-01-01

The role of the static Kohn-Sham (KS) response function describing the response of the electron density to a change of the local KS potential is discussed in both the theory of the optimized effective potential (OEP) and the so-called inverse Kohn-Sham problem involving the task to find the local KS potential for a given electron density. In a general discussion of the integral equation to be solved in both cases, it is argued that a unique solution of this equation can be found even in case of finite atomic orbital basis sets. It is shown how a matrix representation of the response function can be obtained if the exchange-correlation potential is expanded in terms of a Schmidt-orthogonalized basis comprising orbitals products of occupied and virtual orbitals. The viability of this approach in both OEP theory and the inverse KS problem is illustrated by numerical examples

Measurements of $t\\overline{t}$ Spin Correlations in CMS

CERN Document Server

Beernaert, Kelly Simone

2014-01-01

We present an overview of the measurements of $t\\bar{t}$ spin correlations in the CMS Collaboration. We present two analyses both in the dilepton channel using proton-proton collisions at $\\sqrt{s}\\, =\\, 7$ TeV based on an integrated luminosity of 5.0 fb$^{-1}$. The spin correlations and polarization are measured using angular asymmetries. The results are consistent with unpolarized top quarks and Standard Model spin correlation. The second analysis sets a limit on the real part of the top-quark chromo-magnetic dipole moment of $-0.043\\, <\\, Re({\\hat{\\mu}}_{t})\\, <\\, 0.117$ at $95\\,%$ confidence level through the measured azimuthal angle difference between the two charged leptons from $t\\bar{t}$ production.

The calculation of the contributions to low energy e+H2 scattering from sigma u+ and pion u symmetries using the Kohn variational method

International Nuclear Information System (INIS)

Armour, E.A.G.; Baker, D.J.; Plummer, M.

1990-01-01

Above incident energies of about 2 eV, the contribution to the total cross section in positron+H2 scattering from the sigma g+ symmetry is insufficient to account for the experimental value. Calculations carried out of the lowest partial waves of sigma u+ symmetry and Pion u symmetry using the Kohn variational method are described. The contributions to the total cross section from the two equivalent partial waves of Pion u symmetry significantly reduce the discrepancy with experiment up to incident energies of 4 to 5 eV. Comparisons are made with recent R-matrix calculations performed by Danby and Tennyson

The calculation of the contributions to low energy e+H2 scattering from sigma u+ and Pion u symmetries using the Kohn variational method

Science.gov (United States)

Armour, E. A. G.; Baker, D. J.; Plummer, M.

1990-01-01

Above incident energies of about 2 eV, the contribution to the total cross section in positron+H2 scattering from the sigma g+ symmetry is insufficient to account for the experimental value. Calculations carried out of the lowest partial waves of sigma u+ symmetry and Pion u symmetry using the Kohn variational method are described. The contributions to the total cross section from the two equivalent partial waves of Pion u symmetry significantly reduce the discrepancy with experiment up to incident energies of 4 to 5 eV. Comparisons are made with recent R-matrix calculations performed by Danby and Tennyson.

The Compassion Our Children Deserve: An Interview with Alfie Kohn.

Science.gov (United States)

Miller, Ron; Kohn, Alfie

2000-01-01

Alfie Kohn, former teacher and current educational theorist and writer, discusses his views on teaching, learning, and parenting. He addresses the problems of reward-based education, the negative effects of competition on learning, and capitalizing on the naturalness of altruistic behavior in humans. He stresses the importance of treating children…

Effect of correlation on the band structure of α-cerium

International Nuclear Information System (INIS)

Rao, R.S.; Singh, R.P.

1975-01-01

The electronic band structure of f.c.c. phase of the rare earth metal cerium (α-cerium) has been calculated using a formulation of the crystal potential where correlation also has been included in addition to exchange. The Green's function method of Korringa-Kohn and Rostoker has been used due to obvious advantages in calculation. The calculations indicate that the s-d bands are hybridized with the f-levels but the f-bands are fairly narrow and lie slightly above the Fermi level. The structure of the bands is qualitatively similar to those of calculations by others except for a general shift of the entire set of bands by about 0.1 Ryd. Thd density of states has also been calculated from the bands obtained. The spin susceptibility of α-cerium has also been calculated using the Kohn-Sham method. However, the calculated additional contributions to the band structure values cannot still explain the large experimental values reported in the literature. (author)

Human radiation studies: Remembering the early years: Oral history of radiologist Henry I. Kohn, M.D., Ph.D., conducted September 13, 1994

International Nuclear Information System (INIS)

1995-06-01

This report is a transcript of an interview of Dr. Henry I. Kohn by representatives of the US DOE Office of Human Radiation Experiments. Dr. Kohn was selected for this interview because of the positions he held at Oak Ridge National Laboratory, University of California at San Francisco, and Harvard Medical School. Dr. Kohn discussed his remembrances of his experiences in blood chemistry of animals and patients exposed to radiation, and his remembrances of several radiobiologists

Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?

International Nuclear Information System (INIS)

Theophilou, Iris; Helbig, Nicole; Lathiotakis, Nektarios N.; Gidopoulos, Nikitas I.; Rubio, Angel

2015-01-01

Recently, an approximate theoretical framework was introduced, called local reduced density matrix functional theory (local-RDMFT), where functionals of the one-body reduced density matrix (1-RDM) are minimized under the additional condition that the optimal orbitals satisfy a single electron Schrödinger equation with a local potential. In the present work, we focus on the character of these optimal orbitals. In particular, we compare orbitals obtained by local-RDMFT with those obtained with the full minimization (without the extra condition) by contrasting them against the exact NOs and orbitals from a density functional calculation using the local density approximation (LDA). We find that the orbitals from local-RMDFT are very close to LDA orbitals, contrary to those of the full minimization that resemble the exact NOs. Since local RDMFT preserves the good quality of the description of strong static correlation, this finding opens the way to a mixed density/density matrix scheme, where Kohn-Sham orbitals obtain fractional occupations from a minimization of the occupation numbers using 1-RDM functionals. This will allow for a description of strong correlation at a cost only minimally higher than a density functional calculation

Two-trace two-dimensional (2T2D) correlation spectroscopy - A method for extracting useful information from a pair of spectra

Science.gov (United States)

Noda, Isao

2018-05-01

Two-trace two-dimensional (2T2D) correlation spectroscopy, where a pair of spectra are compared as 2D maps by a form of cross correlation analysis, is introduced. In 2T2D, spectral intensity changes of bands arising from the same origin, which cannot change independently of each other, are synchronized. Meanwhile, those arising from different sources may and often do change asynchronously. By taking advantage of this property, one can distinguish and classify a number of contributing bands present in the original pair of spectra in a systematic manner. Highly overlapped neighboring bands originating from different sources can also be identified by the presence of asynchronous cross peaks, thus enhancing the apparent spectral resolution. Computational procedure to obtain 2T2D correlation spectra and their interpretation method, as well as an illustrative description of the basic concept in the vector phase space, are provided. 2T2D spectra may also be viewed as individual building blocks of the generalized 2D correlation spectra derived from a series of more than two spectral data. Some promising application potentials of 2T2D correlation and integration with established advanced 2D correlation techniques are discussed.

Open-system Kohn-Sham density functional theory.

Science.gov (United States)

Zhou, Yongxi; Ernzerhof, Matthias

2012-03-07

A simple model for electron transport through molecules is provided by the source-sink potential (SSP) method [F. Goyer, M. Ernzerhof, and M. Zhuang, J. Chem. Phys. 126, 144104 (2007)]. In SSP, the boundary conditions of having an incoming and outgoing electron current are enforced through complex potentials that are added to the Hamiltonian. Depending on the sign of the imaginary part of the potentials, current density is generated or absorbed. In this way, a finite system can be used to model infinite molecular electronic devices. The SSP has originally been developed for the Hückel method and subsequently it has been extended [F. Goyer and M. Ernzerhof, J. Chem. Phys. 134, 174101 (2011)] to the Hubbard model. Here we present a step towards its generalization for first-principles electronic structure theory methods. In particular, drawing on our earlier work, we discuss a new generalized density functional theory for complex non-Hermitian Hamiltonians. This theory enables us to combine SSP and Kohn-Sham theory to obtain a method for the description of open systems that exchange current density with their environment. Similarly, the Hartree-Fock method is extended to the realm of non-Hermitian, SSP containing Hamiltonians. As a proof of principle, we present the first applications of complex-density functional theory (CODFT) as well as non-Hermitian Hartree-Fock theory to electron transport through molecules. © 2012 American Institute of Physics

Quantitative T2-Mapping and T2⁎-Mapping Evaluation of Changes in Cartilage Matrix after Acute Anterior Cruciate Ligament Rupture and the Correlation between the Results of Both Methods.

Science.gov (United States)

Tao, Hongyue; Qiao, Yang; Hu, Yiwen; Xie, Yuxue; Lu, Rong; Yan, Xu; Chen, Shuang

2018-01-01

To quantitatively assess changes in cartilage matrix after acute anterior cruciate ligament (ACL) rupture using T2- and T2 ⁎ -mapping and analyze the correlation between the results of both methods. Twenty-three patients and 23 healthy controls were enrolled and underwent quantitative MRI examination. The knee cartilage was segmented into six compartments, including lateral femur (LF), lateral tibia (LT), medial femur (MF), medial tibia (MT), trochlea (Tr), and patella (Pa). T2 and T2 ⁎ values were measured in full-thickness as well as superficial and deep layers of each cartilage compartment. Differences of T2 and T2 ⁎ values between patients and controls were compared using unpaired Student's t -test, and the correlation between their reciprocals was analyzed using Pearson's correlation coefficient. ACL-ruptured patients showed higher T2 and T2 ⁎ values in full-thickness and superficial layers of medial and lateral tibiofemoral joint. Meanwhile, patients exhibited higher T2 ⁎ values in deep layers of lateral tibiofemoral joint. The elevated percentages of T2 and T2 ⁎ value in superficial LT were most significant (20.738%, 17.525%). The reciprocal of T2 ⁎ value was correlated with that of T2 value ( r = 0.886, P T2 ⁎ -mapping might be more sensitive in detecting deep layer of cartilage than T2-mapping.

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies.

Science.gov (United States)

Feller, David; Peterson, Kirk A

2013-08-28

The effectiveness of the recently developed, explicitly correlated coupled cluster method CCSD(T)-F12b is examined in terms of its ability to reproduce atomization energies derived from complete basis set extrapolations of standard CCSD(T). Most of the standard method findings were obtained with aug-cc-pV7Z or aug-cc-pV8Z basis sets. For a few homonuclear diatomic molecules it was possible to push the basis set to the aug-cc-pV9Z level. F12b calculations were performed with the cc-pVnZ-F12 (n = D, T, Q) basis set sequence and were also extrapolated to the basis set limit using a Schwenke-style, parameterized formula. A systematic bias was observed in the F12b method with the (VTZ-F12/VQZ-F12) basis set combination. This bias resulted in the underestimation of reference values associated with small molecules (valence correlation energies 0.5 E(h)) and an even larger overestimation of atomization energies for bigger systems. Consequently, caution should be exercised in the use of F12b for high accuracy studies. Root mean square and mean absolute deviation error metrics for this basis set combination were comparable to complete basis set values obtained with standard CCSD(T) and the aug-cc-pVDZ through aug-cc-pVQZ basis set sequence. However, the mean signed deviation was an order of magnitude larger. Problems partially due to basis set superposition error were identified with second row compounds which resulted in a weak performance for the smaller VDZ-F12/VTZ-F12 combination of basis sets.

Nonadiabatic effects on surfaces: Kohn anomaly, electronic damping of adsorbate vibrations, and local heating of single molecules

International Nuclear Information System (INIS)

Kroeger, J

2008-01-01

Three aspects of electron-phonon coupling at metal surfaces are reviewed. One aspect is the Kohn effect, which describes an anomalous dispersion relation of surface phonons due to quasi-one-dimensional nesting of Fermi surface contours. The combination of electron energy loss spectroscopy and angle-resolved photoelectron spectroscopy allows us to unambiguously characterize Kohn anomaly systems. A second aspect is the nonadiabatic damping of adsorbate vibrations. Characteristic spectroscopic line shapes of vibrational modes allow us to estimate the amount of energy transfer between the vibrational mode and electron-hole pairs. Case studies of a Kohn anomaly and nonadiabatic damping are provided by the hydrogen- and deuterium-covered Mo(110) surface. As a third aspect of interaction between electrons and phonons, local heating of a C 60 molecule adsorbed on Cu(100) and in contact with the tip of a scanning tunnelling microscope is covered

Kohn-Sham Theory for Ground-State Ensembles

International Nuclear Information System (INIS)

Ullrich, C. A.; Kohn, W.

2001-01-01

An electron density distribution n(r) which can be represented by that of a single-determinant ground state of noninteracting electrons in an external potential v(r) is called pure-state v -representable (P-VR). Most physical electronic systems are P-VR. Systems which require a weighted sum of several such determinants to represent their density are called ensemble v -representable (E-VR). This paper develops formal Kohn-Sham equations for E-VR physical systems, using the appropriate coupling constant integration. It also derives local density- and generalized gradient approximations, and conditions and corrections specific to ensembles

Structure of the optimized effective Kohn-Sham exchange potential and its gradient approximations

International Nuclear Information System (INIS)

Gritsenko, O.; Van Leeuwen, R.; Baerends, E.J.

1996-01-01

An analysis of the structure of the optimized effective Kohn-Sham exchange potential v, and its gradient approximations is presented. The potential is decomposed into the Slater potential v s and the response of v s to density variations, v resp . The latter exhibits peaks that reflect the atomic shell structure. Kohn-Sham exchange potentials derived from current gradient approaches for the exchange energy are shown to be quite reasonable for the Slater potential, but they fail to approximate the response part, which leads to poor overall potentials. Improved potentials are constructed by a direct fit of v x with a gradient-dependent Pade approximant form. The potentials obtained possess proper asymptotic and scaling properties and reproduce the shell structure of the exact v x . 44 refs., 7 figs., 4 tabs

Emergence of an Out-of-Plane Optical Phonon (ZO) Kohn Anomaly in Quasifreestanding Epitaxial Graphene.

Science.gov (United States)

Politano, Antonio; de Juan, Fernando; Chiarello, Gennaro; Fertig, Herbert A

2015-08-14

In neutral graphene, two prominent cusps known as Kohn anomalies are found in the phonon dispersion of the highest optical phonon at q=Γ (LO branch) and q=K (TO branch), reflecting a significant electron-phonon coupling (EPC) to undoped Dirac electrons. In this work, high-resolution electron energy loss spectroscopy is used to measure the phonon dispersion around the Γ point in quasifreestanding graphene epitaxially grown on Pt(111). The Kohn anomaly for the LO phonon is observed at finite momentum q~2k_{F} from Γ, with a shape in excellent agreement with the theory and consistent with known values of the EPC and the Fermi level. More strikingly, we also observe a Kohn anomaly at the same momentum for the out-of-plane optical phonon (ZO) branch. This observation is the first direct evidence of the coupling of the ZO mode with Dirac electrons, which is forbidden for freestanding graphene but becomes allowed in the presence of a substrate. Moreover, we estimate the EPC to be even greater than that of the LO mode, making graphene on Pt(111) an optimal system to explore the effects of this new coupling in the electronic properties.

On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water

DEFF Research Database (Denmark)

Faber, Rasmus; Buczek, Aneta; Kupka, Teobald

2017-01-01

), coupled cluster singles and doubles (CCSD), coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)) and Kohn-Sham density functional theory (DFT) with the B3LYP exchange-correlation functional methods in combination with the second order vibrational perturbation theory (VPT2...

Why Students Lose When "Tougher Standards" Win: A Conversation with Alfie Kohn.

Science.gov (United States)

O'Neil, John; Tell, Carol

1999-01-01

Kohn believes the "tougher standards" movement is incompatible with personalized learning, excellence, and marginalized kids' interests. Horizontal standards that shift how teaching and learning happen in classrooms are terrific, but vertical standards using traditional pedagogy are macho and mindless. Kids need freedom to design their…

Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

Energy Technology Data Exchange (ETDEWEB)

Křístková, Anežka; Malkin, Vladimir G. [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84536 Bratislava (Slovakia); Komorovsky, Stanislav; Repisky, Michal [Centre for Theoretical and Computational Chemistry, University of Tromsø - The Arctic University of Norway, N-9037 Tromsø (Norway); Malkina, Olga L., E-mail: olga.malkin@savba.sk [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84536 Bratislava (Slovakia); Department of Inorganic Chemistry, Comenius University, Bratislava (Slovakia)

2015-03-21

In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with the new scheme is about 8.5 times faster compared to the reference method.

Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

International Nuclear Information System (INIS)

Křístková, Anežka; Malkin, Vladimir G.; Komorovsky, Stanislav; Repisky, Michal; Malkina, Olga L.

2015-01-01

In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with the new scheme is about 8.5 times faster compared to the reference method

Density scaling for multiplets

International Nuclear Information System (INIS)

Nagy, A

2011-01-01

Generalized Kohn-Sham equations are presented for lowest-lying multiplets. The way of treating non-integer particle numbers is coupled with an earlier method of the author. The fundamental quantity of the theory is the subspace density. The Kohn-Sham equations are similar to the conventional Kohn-Sham equations. The difference is that the subspace density is used instead of the density and the Kohn-Sham potential is different for different subspaces. The exchange-correlation functional is studied using density scaling. It is shown that there exists a value of the scaling factor ζ for which the correlation energy disappears. Generalized OPM and Krieger-Li-Iafrate (KLI) methods incorporating correlation are presented. The ζKLI method, being as simple as the original KLI method, is proposed for multiplets.

Singular elliptic systems involving concave terms and critical Caffarelli-Kohn-Nirenberg exponents

Directory of Open Access Journals (Sweden)

Mohammed E. O. El Mokhtar

2012-03-01

Full Text Available In this article, we establish the existence of at least four solutions to a singular system with a concave term, a critical Caffarelli-Kohn-Nirenberg exponent, and sign-changing weight functions. Our main tools are the Nehari manifold and the mountain pass theorem.

A weighted anisotropic variant of the Caffarelli-Kohn-Nirenberg inequality and applications

Science.gov (United States)

Bahrouni, Anouar; Rădulescu, Vicenţiu D.; Repovš, Dušan D.

2018-04-01

We present a weighted version of the Caffarelli-Kohn-Nirenberg inequality in the framework of variable exponents. The combination of this inequality with a variant of the fountain theorem, yields the existence of infinitely many solutions for a class of non-homogeneous problems with Dirichlet boundary condition.

Hole subbands in quantum wells: exact solution for six-dimensional Luttinger–Kohn Hamiltonian

International Nuclear Information System (INIS)

Belykh, V G; Tulupenko, V N

2009-01-01

The exact solution for wavefunctions of six-dimensional Luttinger–Kohn Hamiltonian, describing the valence band of cubic semiconductors in the effective mass approximation, is derived. The problem of space quantization for a rectangular quantum well with finite depth is solved. The wavefunctions of carriers in the quantum well are built up of a complete set of exact wavefunctions for the bulk materials constituting the heterojunction. Obtained formulae for wavefunctions permit one to derive the analytical expression for a determinant, which nulls give the allowed energy values. Comparison of the energy spectra for the Si/Si 0.88 Ge 0.12 quantum well obtained in the framework of the developed technique, and using four-dimensional Luttinger–Kohn Hamiltonian allows us to trace clearly the impact of the spin–orbit interaction on the formation of the energy spectrum for the quantum well

A quadratic form of the Coulomb operator and an optimization scheme for the extended Kohn-Sham models

International Nuclear Information System (INIS)

Kusakabe, Koichi

2009-01-01

To construct an optimization scheme for an extension of the Kohn-Sham approach, I introduce an operator form of the Coulomb interaction. This form is the sum of quadratic form pairs, which can be redefined in a self-consistent calculation of a multi-reference density functional theory. A detailed derivation of the form is given. A fluctuation term introduced in the extended Kohn-Sham scheme is expressed in this form for regularization. The present procedure also provides an exact derivation of effective negative interactions in charge fluctuation channels. Relevance to high-temperature superconductors is discussed.

Kohn's theorem, Larmor's equivalence principle and the Newton-Hooke group

International Nuclear Information System (INIS)

Gibbons, G.W.; Pope, C.N.

2011-01-01

Highlights: → We show that non-relativistic electrons moving in a magnetic field with trapping potential admits as relativity group the Newton-Hooke group. → We use this fact to give a group theoretic interpretation of Kohn's theorem and to obtain the spectrum. → We obtain the lightlike lift of the system exhibiting showing it coincides with the Nappi-Witten spacetime. - Abstract: We consider non-relativistic electrons, each of the same charge to mass ratio, moving in an external magnetic field with an interaction potential depending only on the mutual separations, possibly confined by a harmonic trapping potential. We show that the system admits a 'relativity group' which is a one-parameter family of deformations of the standard Galilei group to the Newton-Hooke group which is a Wigner-Inoenue contraction of the de Sitter group. This allows a group-theoretic interpretation of Kohn's theorem and related results. Larmor's theorem is used to show that the one-parameter family of deformations are all isomorphic. We study the 'Eisenhart' or 'lightlike' lift of the system, exhibiting it as a pp-wave. In the planar case, the Eisenhart lift is the Brdicka-Eardley-Nappi-Witten pp-wave solution of Einstein-Maxwell theory, which may also be regarded as a bi-invariant metric on the Cangemi-Jackiw group.

On extending Kohn-Sham density functionals to systems with fractional number of electrons.

Science.gov (United States)

Li, Chen; Lu, Jianfeng; Yang, Weitao

2017-06-07

We analyze four ways of formulating the Kohn-Sham (KS) density functionals with a fractional number of electrons, through extending the constrained search space from the Kohn-Sham and the generalized Kohn-Sham (GKS) non-interacting v-representable density domain for integer systems to four different sets of densities for fractional systems. In particular, these density sets are (I) ensemble interacting N-representable densities, (II) ensemble non-interacting N-representable densities, (III) non-interacting densities by the Janak construction, and (IV) non-interacting densities whose composing orbitals satisfy the Aufbau occupation principle. By proving the equivalence of the underlying first order reduced density matrices associated with these densities, we show that sets (I), (II), and (III) are equivalent, and all reduce to the Janak construction. Moreover, for functionals with the ensemble v-representable assumption at the minimizer, (III) reduces to (IV) and thus justifies the previous use of the Aufbau protocol within the (G)KS framework in the study of the ground state of fractional electron systems, as defined in the grand canonical ensemble at zero temperature. By further analyzing the Aufbau solution for different density functional approximations (DFAs) in the (G)KS scheme, we rigorously prove that there can be one and only one fractional occupation for the Hartree Fock functional, while there can be multiple fractional occupations for general DFAs in the presence of degeneracy. This has been confirmed by numerical calculations using the local density approximation as a representative of general DFAs. This work thus clarifies important issues on density functional theory calculations for fractional electron systems.

Paradoxical Pathways: An Ethnographic Extension of Kohn's Findings on Class and Childrearing

Science.gov (United States)

Weininger, Elliot B.; Lareau, Annette

2009-01-01

Stratification is a central issue in family research, yet relatively few studies highlight its impact on family processes. Drawing on in-depth interviews (N = 137) and observational data (N = 12), we extend Melvin Kohn's research on childrearing values by examining how parental commitments to self-direction and conformity are enacted in daily…

Quantitative T2-Mapping and T2⁎-Mapping Evaluation of Changes in Cartilage Matrix after Acute Anterior Cruciate Ligament Rupture and the Correlation between the Results of Both Methods

OpenAIRE

Hongyue Tao; Yang Qiao; Yiwen Hu; Yuxue Xie; Rong Lu; Xu Yan; Shuang Chen

2018-01-01

Objectives. To quantitatively assess changes in cartilage matrix after acute anterior cruciate ligament (ACL) rupture using T2- and T2⁎-mapping and analyze the correlation between the results of both methods. Methods. Twenty-three patients and 23 healthy controls were enrolled and underwent quantitative MRI examination. The knee cartilage was segmented into six compartments, including lateral femur (LF), lateral tibia (LT), medial femur (MF), medial tibia (MT), trochlea (Tr), and patella (Pa)...

Sex and Class Differences in Parent-Child Interaction: A Test of Kohn's Hypothesis

Science.gov (United States)

Gecas, Viktor; Nye, F. Ivan

1974-01-01

This paper focuses on Melvin Kohn's suggestive hypothesis that white-collar parents stress the development of internal standards of conduct in their children while blue-collar parents are more likely to react on the basis of the consequences of the child's behavior. This hypothesis was supported. (Author)

In search of the Hohenberg-Kohn theorem

Science.gov (United States)

Lammert, Paul E.

2018-04-01

The Hohenberg-Kohn theorem, a cornerstone of electronic density functional theory, concerns uniqueness of external potentials yielding given ground densities of an N -body system. The problem is rigorously explored in a universe of three-dimensional Kato-class potentials, with emphasis on trade-offs between conditions on the density and conditions on the potential sufficient to ensure uniqueness. Sufficient conditions range from none on potentials coupled with everywhere strict positivity of the density to none on the density coupled with something a little weaker than local 3 N /2 -power integrability of the potential on a connected full-measure set. A second theme is localizability, that is, the possibility of uniqueness over subsets of R3 under less stringent conditions.

Adapting Total Quality Doesn't Mean "Turning Learning into a Business."

Science.gov (United States)

Schmoker, Mike; Wilson, Richard B.

1993-01-01

Although Alfie Kohn is a first-rate thinker, his article in the same "Educational Leadership" issue confuses adopting Total Quality Management methods with intelligently adapting them. Kohn wrestles too hard with the "worker/student" metaphor and wrongly disparages Deming's emphasis on data and performance. Schools can definitely benefit from…

Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals

Science.gov (United States)

Mejia-Rodriguez, Daniel; Trickey, S. B.

2017-11-01

We explore the simplification of widely used meta-generalized-gradient approximation (mGGA) exchange-correlation functionals to the Laplacian level of refinement by use of approximate kinetic-energy density functionals (KEDFs). Such deorbitalization is motivated by the prospect of reducing computational cost while recovering a strictly Kohn-Sham local potential framework (rather than the usual generalized Kohn-Sham treatment of mGGAs). A KEDF that has been rather successful in solid simulations proves to be inadequate for deorbitalization, but we produce other forms which, with parametrization to Kohn-Sham results (not experimental data) on a small training set, yield rather good results on standard molecular test sets when used to deorbitalize the meta-GGA made very simple, Tao-Perdew-Staroverov-Scuseria, and strongly constrained and appropriately normed functionals. We also study the difference between high-fidelity and best-performing deorbitalizations and discuss possible implications for use in ab initio molecular dynamics simulations of complicated condensed phase systems.

Computationally simple, analytic, closed form solution of the Coulomb self-interaction problem in Kohn Sham density functional theory

International Nuclear Information System (INIS)

Gonis, Antonios; Daene, Markus W.; Nicholson, Don M.; Stocks, George Malcolm

2012-01-01

We have developed and tested in terms of atomic calculations an exact, analytic and computationally simple procedure for determining the functional derivative of the exchange energy with respect to the density in the implementation of the Kohn Sham formulation of density functional theory (KS-DFT), providing an analytic, closed-form solution of the self-interaction problem in KS-DFT. We demonstrate the efficacy of our method through ground-state calculations of the exchange potential and energy for atomic He and Be atoms, and comparisons with experiment and the results obtained within the optimized effective potential (OEP) method.

Shale characteristics impact on Nuclear Magnetic Resonance (NMR fluid typing methods and correlations

Directory of Open Access Journals (Sweden)

Mohamed Mehana

2016-06-01

Full Text Available The development of shale reservoirs has brought a paradigm shift in the worldwide energy equation. This entails developing robust techniques to properly evaluate and unlock the potential of those reservoirs. The application of Nuclear Magnetic Resonance techniques in fluid typing and properties estimation is well-developed in conventional reservoirs. However, Shale reservoirs characteristics like pore size, organic matter, clay content, wettability, adsorption, and mineralogy would limit the applicability of the used interpretation methods and correlation. Some of these limitations include the inapplicability of the controlling equations that were derived assuming fast relaxation regime, the overlap of different fluids peaks and the lack of robust correlation to estimate fluid properties in shale. This study presents a state-of-the-art review of the main contributions presented on fluid typing methods and correlations in both experimental and theoretical side. The study involves Dual Tw, Dual Te, and doping agent's application, T1-T2, D-T2 and T2sec vs. T1/T2 methods. In addition, fluid properties estimation such as density, viscosity and the gas-oil ratio is discussed. This study investigates the applicability of these methods along with a study of the current fluid properties correlations and their limitations. Moreover, it recommends the appropriate method and correlation which are capable of tackling shale heterogeneity.

Electric field gradient at the Nb3M(M = Al, In, Si, Ge, Sn) and T3Al (T = Ti, Zr, Hf, V, Nb, Ta) alloys by perturbed angular correlation method

International Nuclear Information System (INIS)

Junqueira, Astrogildo de Carvalho

1999-01-01

The electric field gradient (efg) at the Nb site in the intermetallic compounds Nb 3 M (M = Al, Si, Ge, Sn) and at the T site in the intermetallic compounds T 3 Al (T = Ti, Zr, Hf, V, Nb, Ta) was measured by Perturbed Angular Correlation (PAC) method using the well known gamma-gamma cascade of 133-482 keV in 181 Ta from the β - decay of 181 Hf. The compounds were prepared by arc melting the constituent elements under argon atmosphere along with radioactive 181 Hf substituting approximately 0.1 atomic percent of Nb and T elements. The PAC measurements were carried out at 295 K for all compounds and the efg was obtained for each alloy. The results for the efg in the T 3 Al compounds showed a strong correlation with the number of conduction electrons, while for the Nbs M compounds the efg behavior is influenced mainly by the p electrons of the M elements. The so-called universal correlation between the electronic and lattice contribution for the efg in metals was not verified in this work for all studied compounds. Measurements of the quadrupole frequency in the range of 100 to 1210 K for the Nb 3 Al compound showed a linear behaviour with the temperature. Superconducting properties of this alloys may probably be related with this observed behaviour. The efg results are compared to those reported for other binary alloys and discussed with the help of ab-initio methods. (author)

Influence of Kohn singularity on the occurrence scattering time in degenerate quantum collisional plasmas

Science.gov (United States)

Lee, Myoung-Jae; Jung, Young-Dae

2017-10-01

The influence of Kohn singularity on the occurrence scattering time for the electron-ion interaction is investigated in degenerate quantum collisional plasmas. The first-order eikonal analysis is used to obtain the scattering amplitude and the occurrence scattering time. The result shows that the Friedel oscillation due to the Kohn singularity suppresses the advance phenomena of occurrence scattering time in both forward and backward scattering domains. It is shown that the increase of plasmon energy would reduce the time advance for both forward and backward scattering domains. However, the increase of Fermi energy would enhance the phenomena of time advance. It is also found that the time advance with high collision frequency is larger than that with low collision frequency for the forward scattering domain and vice versa for the backward scattering domain. We have shown that the time advance is stronger in general for the forward scattering domain than that for the backward scattering domain.

Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations.

Science.gov (United States)

van Meer, R; Gritsenko, O V; Baerends, E J

2014-10-14

In recent years, several benchmark studies on the performance of large sets of functionals in time-dependent density functional theory (TDDFT) calculations of excitation energies have been performed. The tested functionals do not approximate exact Kohn-Sham orbitals and orbital energies closely. We highlight the advantages of (close to) exact Kohn-Sham orbitals and orbital energies for a simple description, very often as just a single orbital-to-orbital transition, of molecular excitations. Benchmark calculations are performed for the statistical average of orbital potentials (SAOP) functional for the potential [J. Chem. Phys. 2000, 112, 1344; 2001, 114, 652], which approximates the true Kohn-Sham potential much better than LDA, GGA, mGGA, and hybrid potentials do. An accurate Kohn-Sham potential does not only perform satisfactorily for calculated vertical excitation energies of both valence and Rydberg transitions but also exhibits appealing properties of the KS orbitals including occupied orbital energies close to ionization energies, virtual-occupied orbital energy gaps very close to excitation energies, realistic shapes of virtual orbitals, leading to straightforward interpretation of most excitations as single orbital transitions. We stress that such advantages are completely lost in time-dependent Hartree-Fock and partly in hybrid approaches. Many excitations and excitation energies calculated with local density, generalized gradient, and hybrid functionals are spurious. There is, with an accurate KS, or even the LDA or GGA potentials, nothing problematic about the "band gap" in molecules: the HOMO-LUMO gap is close to the first excitation energy (the optical gap).

Breakdown of lung framework and an increase in pores of Kohn as initial events of emphysema and a cause of reduction in diffusing capacity.

Science.gov (United States)

Yoshikawa, Akira; Sato, Shuntaro; Tanaka, Tomonori; Hashisako, Mikiko; Kashima, Yukio; Tsuchiya, Tomoshi; Yamasaki, Naoya; Nagayasu, Takeshi; Yamamoto, Hiroshi; Fukuoka, Junya

2016-01-01

Pulmonary emphysema is the pathological prototype of chronic obstructive pulmonary disease and is also associated with other lung diseases. We considered that observation with different approaches may provide new insights for the pathogenesis of emphysema. We reviewed tissue blocks of the lungs of 25 cases with/without emphysema and applied a three-dimensional observation method to the blocks. Based on the three-dimensional characteristics of the alveolar structure, we considered one face of the alveolar polyhedron as a structural unit of alveoli and called it a framework unit (FU). We categorized FUs based on their morphological characteristics and counted their number to evaluate the destructive changes in alveoli. We also evaluated the number and the area of pores of Kohn in FUs. We performed linear regression analysis to estimate the effect of these data on pulmonary function tests. In multivariable regression analysis, a decrease in the number of FUs without an alveolar wall led to a significant decrease in the diffusing capacity of the lung for carbon monoxide (DLCO) and DLCO per unit alveolar volume, and an increase in the area of pores of Kohn had a significant effect on an increase in residual capacity. A breakdown in the lung framework and an increase in pores of Kohn are associated with a decrease in DLCO and DLCO per unit alveolar volume with/without emphysema.

Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory

Science.gov (United States)

Jia, Weile; Lin, Lin

2017-10-01

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

Testing Kohn's self-reliance hypothesis among high school adolescents.

Science.gov (United States)

Davis, R A

1986-01-01

Melvin Kohn and his associates have established that self-reliance promotes a sense of well-being (lower levels of fatalism) among adults. The present study attempts to test this proposition among adolescents. Instead of the usual job-related activities, however, it incorporates an alternative measure of self-reliance--high school curriculum assignment. Consistent with previous findings among adults, the results of this study show that self-reliance among adolescents also promotes a sense of well-being: students enrolled in tracks where close supervision is kept to a minimum and the exercise of initiative is emphasized tended to exhibit lower levels of fatalism. The implications of this finding for adolescents are discussed.

Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies.

Science.gov (United States)

Pueyo Bellafont, Noèlia; Bagus, Paul S; Illas, Francesc

2015-06-07

A systematic study of the N(1s) core level binding energies (BE's) in a broad series of molecules is presented employing Hartree-Fock (HF) and the B3LYP, PBE0, and LC-BPBE density functional theory (DFT) based methods with a near HF basis set. The results show that all these methods give reasonably accurate BE's with B3LYP being slightly better than HF but with both PBE0 and LCBPBE being poorer than HF. A rigorous and general decomposition of core level binding energy values into initial and final state contributions to the BE's is proposed that can be used within either HF or DFT methods. The results show that Koopmans' theorem does not hold for the Kohn-Sham eigenvalues. Consequently, Kohn-Sham orbital energies of core orbitals do not provide estimates of the initial state contribution to core level BE's; hence, they cannot be used to decompose initial and final state contributions to BE's. However, when the initial state contribution to DFT BE's is properly defined, the decompositions of initial and final state contributions given by DFT, with several different functionals, are very similar to those obtained with HF. Furthermore, it is shown that the differences of Kohn-Sham orbital energies taken with respect to a common reference do follow the trend of the properly calculated initial state contributions. These conclusions are especially important for condensed phase systems where our results validate the use of band structure calculations to determine initial state contributions to BE shifts.

Applications of density matrix in the fractional quantum mechanics: Thomas-Fermi model and Hohenberg-Kohn theorems revisited

International Nuclear Information System (INIS)

Dong, Jianping

2011-01-01

The many-body space fractional quantum system is studied using the density matrix method. We give the new results of the Thomas-Fermi model, obtain the quantum pressure of the free electron gas. We also show the validity of the Hohenberg-Kohn theorems in the space fractional quantum mechanics and generalize the density functional theory to the fractional quantum mechanics. -- Highlights: → Thomas-Fermi model under the framework of fractional quantum mechanics is studied. → We show the validity of the HK theorems in the space fractional quantum mechanics. → The density functional theory is generalized to the fractional quantum mechanics.

Review Essay: Auto/Ethnography and Tinsel Town: Nathaniel Kohn's Pursuing Hollywood and How it Relates to My Own Experiences Chasing the Dream of Creating Culture Through Cinema

Directory of Open Access Journals (Sweden)

Michael Hemmingson

2008-07-01

Full Text Available In Nathaniel KOHN's Pursuing Hollywood, auto/ethnography and interpretive interaction are discussed alongside postmodern sign theory and the machinations of making films in the Hollywood system. Interwoven into this review-essay of KOHN's book are auto/ethnographical elements of the reviewer's personal experiences making an independent film and doing business in what the reviewer refers to as "La La Land." While KOHN's book is meant to be an insider's gaze onto a world few know first-hand, the reviewer has had similar experiences and reads the book as an identifying text and a launch point for his own experiential accounts. URN: urn:nbn:de:0114-fqs080399

Assessment of density-functional approximations: Long-range correlations and self-interaction effects

International Nuclear Information System (INIS)

Jung, J.; Alvarellos, J.E.; Garcia-Gonzalez, P.; Godby, R.W.

2004-01-01

The complex nature of electron-electron correlations is made manifest in the very simple but nontrivial problem of two electrons confined within a sphere. The description of highly nonlocal correlation and self-interaction effects by widely used local and semilocal exchange-correlation energy density functionals is shown to be unsatisfactory in most cases. Even the best such functionals exhibit significant errors in the Kohn-Sham potentials and density profiles

Multiple-scattering formalism for correlated systems: A KKR-DMFT approach

International Nuclear Information System (INIS)

Minar, J.; Perlov, A.; Ebert, H.; Chioncel, L.; Katsnelson, M. I.; Lichtenstein, A.I.

2005-01-01

We present a charge and self-energy self-consistent computational scheme for correlated systems based on the Korringa-Kohn-Rostoker (KKR) multiple scattering theory with the many-body effects described by the means of dynamical mean field theory (DMFT). The corresponding local multiorbital and energy dependent self-energy is included into the set of radial differential equations for the single-site wave functions. The KKR Green's function is written in terms of the multiple scattering path operator, the later one being evaluated using the single-site solution for the t-matrix that in turn is determined by the wave functions. An appealing feature of this approach is that it allows to consider local quantum and disorder fluctuations on the same footing. Within the coherent potential approximation (CPA) the correlated atoms are placed into a combined effective medium determined by the DMFT self-consistency condition. Results of corresponding calculations for pure Fe, Ni, and Fe x Ni 1-x alloys are presented

Analysis of the Vignale-Kohn current functional in the calculation of the optical spectra of semiconductors

NARCIS (Netherlands)

Berger, J. A.; de Boeij, P. L.; van Leeuwen, R.

In this work, we investigate the Vignale-Kohn current functional when applied to the calculation of optical spectra of semiconductors. We discuss our results for silicon. We found qualitatively similar results for other semiconductors. These results show that there are serious limitations to the

Histological correlation of 7 T multi-parametric MRI performed in ex-vivo Achilles tendon

Energy Technology Data Exchange (ETDEWEB)

Juras, Vladimir [Center of Excellence for High Field MR, Department of Radiology, Medical University of Vienna Waehringer Guertel 18-20, A-1090, Vienna (Austria); Institute of Measurement Science, Department of Imaging Methods, Dubravska cesta 9, 84104, Bratislava (Slovakia); Apprich, Sebastian; Pressl, Christina; Zbyn, Stefan [Center of Excellence for High Field MR, Department of Radiology, Medical University of Vienna Waehringer Guertel 18-20, A-1090, Vienna (Austria); Szomolanyi, Pavol [Center of Excellence for High Field MR, Department of Radiology, Medical University of Vienna Waehringer Guertel 18-20, A-1090, Vienna (Austria); Institute of Measurement Science, Department of Imaging Methods, Dubravska cesta 9, 84104, Bratislava (Slovakia); Domayer, Stephan; Hofstaetter, Jochen G. [Department of Orthopedic Surgery, Vienna General Hospital, Medical University of Vienna, A-1090 Vienna (Austria); Trattnig, Siegfried, E-mail: siegfried.trattnig@meduniwien.ac.at [Center of Excellence for High Field MR, Department of Radiology, Medical University of Vienna Waehringer Guertel 18-20, A-1090, Vienna (Austria)

2013-05-15

Introduction: The goal of this in vitro validation study was to investigate the feasibility of biochemical MRI techniques, such as sodium imaging, T{sub 2} mapping, fast imaging with steady state precession (FISP), and reversed FISP (PSIF), as potential markers for collagen, glycosaminoglycan and water content in the Achilles tendon. Materials and methods: Five fresh cadaver ankles acquired from a local anatomy department were used in the study. To acquire a sodium signal from the Achilles tendon, a 3D-gradient-echo sequence, optimized for sodium imaging, was used with TE = 7.71 ms and TR = 17 ms. The T{sub 2} relaxation times were obtained using a multi-echo, spin-echo technique with a repetition time (TR) of 1200 ms and six echo times. A 3D, partially balanced, steady-state gradient echo pulse sequence was used to acquire FISP and PSIF images, with TR/TE = 6.96/2.46 ms. MRI parameters were correlated with each other, as well as with histologically assessed glycosaminoglycan and water content in cadaver Achilles tendons. Results: The highest relevant Pearson correlation coefficient was found between sodium SNR and glycosaminoglycan content (r = 0.71, p = 0.007). Relatively high correlation was found between the PSIF signal and T{sub 2} values (r = 0.51, p = 0.036), and between the FISP signal and T{sub 2} values (r = 0.56, p = 0.047). Other correlations were found to be below the moderate level. Conclusion: This study demonstrated the feasibility of progressive biochemical MRI methods for the imaging of the AT. A GAG-specific, contrast-free method (sodium imaging), as well as collagen- and water-sensitive methods (T{sub 2} mapping, FISP, PSIF), may be used in fast-relaxing tissues, such as tendons, in reasonable scan times.

Histological correlation of 7 T multi-parametric MRI performed in ex-vivo Achilles tendon

International Nuclear Information System (INIS)

Juras, Vladimir; Apprich, Sebastian; Pressl, Christina; Zbyn, Stefan; Szomolanyi, Pavol; Domayer, Stephan; Hofstaetter, Jochen G.; Trattnig, Siegfried

2013-01-01

Introduction: The goal of this in vitro validation study was to investigate the feasibility of biochemical MRI techniques, such as sodium imaging, T 2 mapping, fast imaging with steady state precession (FISP), and reversed FISP (PSIF), as potential markers for collagen, glycosaminoglycan and water content in the Achilles tendon. Materials and methods: Five fresh cadaver ankles acquired from a local anatomy department were used in the study. To acquire a sodium signal from the Achilles tendon, a 3D-gradient-echo sequence, optimized for sodium imaging, was used with TE = 7.71 ms and TR = 17 ms. The T 2 relaxation times were obtained using a multi-echo, spin-echo technique with a repetition time (TR) of 1200 ms and six echo times. A 3D, partially balanced, steady-state gradient echo pulse sequence was used to acquire FISP and PSIF images, with TR/TE = 6.96/2.46 ms. MRI parameters were correlated with each other, as well as with histologically assessed glycosaminoglycan and water content in cadaver Achilles tendons. Results: The highest relevant Pearson correlation coefficient was found between sodium SNR and glycosaminoglycan content (r = 0.71, p = 0.007). Relatively high correlation was found between the PSIF signal and T 2 values (r = 0.51, p = 0.036), and between the FISP signal and T 2 values (r = 0.56, p = 0.047). Other correlations were found to be below the moderate level. Conclusion: This study demonstrated the feasibility of progressive biochemical MRI methods for the imaging of the AT. A GAG-specific, contrast-free method (sodium imaging), as well as collagen- and water-sensitive methods (T 2 mapping, FISP, PSIF), may be used in fast-relaxing tissues, such as tendons, in reasonable scan times

Angular correlation methods

International Nuclear Information System (INIS)

Ferguson, A.J.

1974-01-01

An outline of the theory of angular correlations is presented, and the difference between the modern density matrix method and the traditional wave function method is stressed. Comments are offered on particular angular correlation theoretical techniques. A brief discussion is given of recent studies of gamma ray angular correlations of reaction products recoiling with high velocity into vacuum. Two methods for optimization to obtain the most accurate expansion coefficients of the correlation are discussed. (1 figure, 53 references) (U.S.)

Exact time-dependent exchange-correlation potentials for strong-field electron dynamics

International Nuclear Information System (INIS)

Lein, Manfred; Kuemmel, Stephan

2005-01-01

By solving the time-dependent Schroedinger equation and inverting the time-dependent Kohn-Sham scheme we obtain the exact time-dependent exchange-correlation potential of density-functional theory for the strong-field dynamics of a correlated system. We demonstrate that essential features of the exact exchange-correlation potential can be related to derivative discontinuities in stationary density-functional theory. Incorporating the discontinuity in a time-dependent density-functional calculation greatly improves the description of the ionization process

The Effects of Occupational Conditions upon the Division of Household Labor: An Application of Kohn's Theory.

Science.gov (United States)

Seccombe, Karen

1986-01-01

Tested Kohn's theory that people who work in highly supervised, routinized occupations are likely to value obedience and conformity in marital and parental relationships. Findings from 244 couples revealed that working conditions were not strong predictors of division of household labor. Concludes that nontraditional gender role values,…

First Measurements of Spin Correlation Using Semi-leptonic $t\\bar{t}$ Events at ATLAS

CERN Document Server

Lemmer, Boris; The ATLAS collaboration

2014-01-01

The top quark decays before it hadronizes. Before its spin state can be changed in a process of strong interaction, it is directly transferred to the top quark decay products. The top quark spin can be deduced by studying angular distributions of the decay products. The Standard Model predicts the top/anti-top quark ($t\\bar{t}$) pairs to have correlated spins. The degree is sensitive to the spin and the production mechanisms of the top quark. Measuring the spin correlation allows to test the predictions. New physics effects can be reflected in deviations from the prediction. The measurement of the spin correlation of $t\\bar{t}$ pairs, produced at the LHC with a center-of-mass energy of $\\sqrt{s} = 7$ TeV and reconstructed with the ATLAS detector, is presented. The dataset corresponds to an integrated luminosity of 4.6 $\\textrm{fb}^{-1}$. $t\\bar{t}$ pairs are reconstructed in the $\\ell$+jets channel using a kinematic likelihood fit offering the identification of light up- and down-type quarks from the $t \\righ...

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

Science.gov (United States)

Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura

2015-08-11

The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.

Accounting for many-body correlation effects in the calculation of the valence band photoelectron emission spectra of ferromagnets

International Nuclear Information System (INIS)

Minar, J.; Chadov, S.; Ebert, H.; Chioncel, L.; Lichtenstein, A.; De Nadai, C.; Brookes, N.B.

2005-01-01

The influence of dynamical correlation effects on the valence band photoelectron emission of ferromagnetic Fe, Co and Ni has been investigated. Angle-resolved as well as angle-integrated valence band photoelectron emission spectra were calculated on the basis of the one-particle Green's function, which was obtained by using the fully relativistic Korringa-Kohn-Rostoker method. The correlation effects have been included in terms of the electronic self-energy which was calculated self-consistently within Dynamical Mean-Field Theory (DMFT). In addition a theoretical approach to calculate high-energy angle-resolved valence band photoelectron emission spectra is presented

Search for new physics in rare top decays: t t ¯ spin correlations and other observables

Science.gov (United States)

Kiers, Ken; Saha, Pratishruti; Szynkman, Alejandro; London, David; Judge, Samuel; Melendez, Jordan

2014-11-01

In this paper we study new-physics contributions to the top-quark decay t →b b ¯c . We search for ways of detecting such new physics via measurements at the LHC. As top quarks are mainly produced at the LHC in t t ¯ production via gluon fusion, we analyze the process g g →t t ¯→(b b ¯c ) (b ¯ℓν ¯) . We find six observables that can be used to reveal the presence of new physics in t →b b ¯c . Three are invariant mass-squared distributions involving two of the final-state particles in the top decay, and three are angular correlations between the final-state quarks coming from the t decay and the ℓ- coming from the t ¯ decay. The angular correlations are related to the t t ¯ spin correlation.

Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory.

Science.gov (United States)

Sharma, S; Gross, E K U; Sanna, A; Dewhurst, J K

2018-03-13

Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: E xc [ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: E xc [ρ,∇ × m]. The exchange-correlation magnetic field, B xc , then becomes source-free. We study this variation of the theory by uniquely removing the source term from local and generalized gradient approximations to the functional. By doing so, the total Kohn-Sham moments are improved for a wide range of materials for both functionals. Significantly, the moments for the pnictides are now in good agreement with experiment. This source-free method is simple to implement in all existing density functional theory codes.

From the Kohn-Sham band gap to the fundamental gap in solids. An integer electron approach

NARCIS (Netherlands)

Baerends, E. J.

2017-01-01

It is often stated that the Kohn-Sham occupied-unoccupied gap in both molecules and solids is "wrong". We argue that this is not a correct statement. The KS theory does not allow to interpret the exact KS HOMO-LUMO gap as the fundamental gap (difference (I - A) of electron affinity (A) and

Symmetry-adapted perturbation theory based on unrestricted Kohn-Sham orbitals for high-spin open-shell van der Waals complexes.

Science.gov (United States)

Hapka, Michał; Żuchowski, Piotr S; Szczęśniak, Małgorzata M; Chałasiński, Grzegorz

2012-10-28

Two open-shell formulations of the symmetry-adapted perturbation theory are presented. They are based on the spin-unrestricted Kohn-Sham (SAPT(UKS)) and unrestricted Hartree-Fock (SAPT(UHF)) descriptions of the monomers, respectively. The key reason behind development of SAPT(UKS) is that it is more compatible with density functional theory (DFT) compared to the previous formulation of open-shell SAPT based on spin-restricted Kohn-Sham method of Żuchowski et al. [J. Chem. Phys. 129, 084101 (2008)]. The performance of SAPT(UKS) and SAPT(UHF) is tested for the following open-shell van der Waals complexes: He···NH, H(2)O···HO(2), He···OH, Ar···OH, Ar···NO. The results show an excellent agreement between SAPT(UKS) and SAPT(ROKS). Furthermore, for the first time SAPT based on DFT is shown to be suitable for the treatment of interactions involving Π-state radicals (He···OH, Ar···OH, Ar···NO). In the interactions of transition metal dimers ((3)Σ(u)(+))Au(2) and ((13)Σ(g)(+))Cr(2) we show that SAPT is incompatible with the use of effective core potentials. The interaction energies of both systems expressed instead as supermolecular UHF interaction plus dispersion from SAPT(UKS) result in reasonably accurate potential curves.

Variational methods for chemical and nuclear reactions

International Nuclear Information System (INIS)

Crawford, O.H.

1977-01-01

All the variational functionals are derived which satisfy certain criteria of suitability for molecular and nuclear scattering, below the threshold energy for three-body breakup. The existence and uniqueness of solutions are proven. The most general suitable functional is specialized, by particular values of its parameters, to Kohn's taneta, Kato's cot(eta-theta), the inverse Kohn coeta, Kohn's S matrix, our S matrix, Lane and Robson's functional, and several new functionals, an infinite number of which are contained in the general expression. Four general ways of deriving algebraic methods from a given functional are discussed, and illustrated with specific algebraic results. These include equations of Lane and Robson and of Kohn, the fundamental R matrix relation, and new equations. The relative configuration space is divided as in the Wigner R matrix theory, and trial wavefunctions are needed for only the region where all the particles are interacting. In addition, a version of the general functional is presented which does not require any division of space

Beyond the Random Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations

OpenAIRE

Ren, Xinguo; Rinke, Patrick; Tkatchenko, Alexandre; Scheffler, Matthias

2010-01-01

The random-phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange (EX) energy, represents the state-of-the-art exchange-correlation functional within density-functional theory. However, the standard RPA practice-evaluating both the EX and the RPA correlation energies using Kohn-Sham (KS) orbitals from local or semilocal exchange-correlation functionals-leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior ca...

Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets

Science.gov (United States)

Zhang, Xing; Carter, Emily A.

2018-01-01

We revisit the static response function-based Kohn-Sham (KS) inversion procedure for determining the KS effective potential that corresponds to a given target electron density within finite atomic orbital basis sets. Instead of expanding the potential in an auxiliary basis set, we directly update the potential in its matrix representation. Through numerical examples, we show that the reconstructed density rapidly converges to the target density. Preliminary results are presented to illustrate the possibility of obtaining a local potential in real space from the optimized potential in its matrix representation. We have further applied this matrix-based KS inversion approach to density functional embedding theory. A proof-of-concept study of a solvated proton transfer reaction demonstrates the method's promise.

The Use of Trust Regions in Kohn-Sham Total Energy Minimization

International Nuclear Information System (INIS)

Yang, Chao; Meza, Juan C.; Wang, Lin-wang

2006-01-01

The Self Consistent Field (SCF) iteration, widely used for computing the ground state energy and the corresponding single particle wave functions associated with a many-electron atomistic system, is viewed in this paper as an optimization procedure that minimizes the Kohn-Sham total energy indirectly by minimizing a sequence of quadratic surrogate functions. We point out the similarity and difference between the total energy and the surrogate, and show how the SCF iteration can fail when the minimizer of the surrogate produces an increase in the KS total energy. A trust region technique is introduced as a way to restrict the update of the wave functions within a small neighborhood of an approximate solution at which the gradient of the total energy agrees with that of the surrogate. The use of trust region in SCF is not new. However, it has been observed that directly applying a trust region based SCF(TRSCF) to the Kohn-Sham total energy often leads to slow convergence. We propose to use TRSCF within a direct constrained minimization(DCM) algorithm we developed in dcm. The key ingredients of the DCM algorithm involve projecting the total energy function into a sequence of subspaces of small dimensions and seeking the minimizer of the total energy function within each subspace. The minimizer of a subspace energy function, which is computed by TRSCF, not only provides a search direction along which the KS total energy function decreases but also gives an optimal 'step-length' that yields a sufficient decrease in total energy. A numerical example is provided to demonstrate that the combination of TRSCF and DCM is more efficient than SCF

The Hartree product and the description of local and global quantities in atomic systems: A study within Kohn-Sham theory

International Nuclear Information System (INIS)

Garza, Jorge; Nichols, Jeffrey A.; Dixon, David A.

2000-01-01

The Hartree product is analyzed in the context of Kohn-Sham theory. The differential equations that emerge from this theory are solved with the optimized effective potential using the Krieger, Li, and Iafrate approximation, in order to get a local potential as required by the ordinary Kohn-Sham procedure. Because the diagonal terms of the exact exchange energy are included in Hartree theory, it is self-interaction free and the exchange potential has the proper asymptotic behavior. We have examined the impact of this correct asymptotic behavior on local and global properties using this simple model to approximate the exchange energy. Local quantities, such as the exchange potential and the average local electrostatic potential are used to examine whether the shell structure in an atom is revealed by this theory. Global quantities, such as the highest occupied orbital energy (related to the ionization potential) and the exchange energy are also calculated. These quantities are contrasted with those obtained from calculations with the local density approximation, the generalized gradient approximation, and the self-interaction correction approach proposed by Perdew and Zunger. We conclude that the main characteristics in an atomic system are preserved with the Hartree theory. In particular, the behavior of the exchange potential obtained in this theory is similar to those obtained within other Kohn-Sham approximations. (c) 2000 American Institute of Physics

Accurate orbital-dependent correlation and exchange-correlation potentials from non-iterative ab initio dft calculations

Science.gov (United States)

Grabowski, Ireneusz; Lotrich, Victor

2005-08-01

A new approximate non-iterative procedure to obtain accurate correlation and exchange-correlation potentials of Kohn-Sham (KS) density functional theory (DFT) is presented. By carrying out only one step of the correlated optimized effective potential (OEP) iterations following the standard iterative exchange-only OEP, one can recover accurate correlation potentials corresponding to the orbital-dependent second-order many-body perturbation theory [MBPT(2)] energy functional that are hardly discernible from those obtained by the more expensive, fully iterative procedure. This new 'one-step' OEP-MBPT(2) algorithm reflects the non-iterative, perturbative algorithm of standard, canonical MBPT(2) of ab initio wave function theory, while it allows the correlation potentials to readjust and include the majority of the MBPT(2) correlation effect. It is also flexible in the treatment of exchange and the Hartree-Fock orbitals may be used in lieu of the exchange-only OEP orbitals, when the correlation or exchange-correlation potential is of interest.

On the relation between the Hartree-Fock and Kohn-Sham approaches

Energy Technology Data Exchange (ETDEWEB)

Amusia, M.Ya. [Racah Institute of Physics, Hebrew University, 91904 Jerusalem (Israel); A.F. Ioffe Physical-Technical Institute, 194021 St. Petersburg (Russian Federation); Msezane, A.Z. [CTSPS, Clark Atlanta University, Atlanta, GA 30314 (United States); Shaginyan, V.R. [CTSPS, Clark Atlanta University, Atlanta, GA 30314 (United States); Petersburg Nuclear Physics Institute, 188300 Gatchina (Russian Federation)]. E-mail: vrshag@thd.pnpi.spb.ru; Sokolovski, D. [Queen' s University of Belfast, Belfast BT7 1NN (United Kingdom)

2004-09-13

We show that the Hartree-Fock (HF) results cannot be reproduced within the framework of Kohn-Sham (KS) theory because the single-particle densities of finite systems obtained within the HF calculations are not v-representable, i.e., do not correspond to any ground state of a N non-interacting electron systems in a local external potential. For this reason, the KS theory, which finds a minimum on a different subset of all densities, can overestimate the ground state energy, as compared to the HF result. The discrepancy between the two approaches provides no grounds to assume that either the KS theory or the density functional theory suffers from internal contradictions.

On the relation between the Hartree-Fock and Kohn-Sham approaches

International Nuclear Information System (INIS)

Amusia, M.Ya.; Msezane, A.Z.; Shaginyan, V.R.; Sokolovski, D.

2004-01-01

We show that the Hartree-Fock (HF) results cannot be reproduced within the framework of Kohn-Sham (KS) theory because the single-particle densities of finite systems obtained within the HF calculations are not v-representable, i.e., do not correspond to any ground state of a N non-interacting electron systems in a local external potential. For this reason, the KS theory, which finds a minimum on a different subset of all densities, can overestimate the ground state energy, as compared to the HF result. The discrepancy between the two approaches provides no grounds to assume that either the KS theory or the density functional theory suffers from internal contradictions

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration

Science.gov (United States)

Eshuis, Henk; Yarkony, Julian; Furche, Filipp

2010-06-01

The random phase approximation (RPA) is an increasingly popular post-Kohn-Sham correlation method, but its high computational cost has limited molecular applications to systems with few atoms. Here we present an efficient implementation of RPA correlation energies based on a combination of resolution of the identity (RI) and imaginary frequency integration techniques. We show that the RI approximation to four-index electron repulsion integrals leads to a variational upper bound to the exact RPA correlation energy if the Coulomb metric is used. Auxiliary basis sets optimized for second-order Møller-Plesset (MP2) calculations are well suitable for RPA, as is demonstrated for the HEAT [A. Tajti et al., J. Chem. Phys. 121, 11599 (2004)] and MOLEKEL [F. Weigend et al., Chem. Phys. Lett. 294, 143 (1998)] benchmark sets. Using imaginary frequency integration rather than diagonalization to compute the matrix square root necessary for RPA, evaluation of the RPA correlation energy requires O(N4 log N) operations and O(N3) storage only; the price for this dramatic improvement over existing algorithms is a numerical quadrature. We propose a numerical integration scheme that is exact in the two-orbital case and converges exponentially with the number of grid points. For most systems, 30-40 grid points yield μH accuracy in triple zeta basis sets, but much larger grids are necessary for small gap systems. The lowest-order approximation to the present method is a post-Kohn-Sham frequency-domain version of opposite-spin Laplace-transform RI-MP2 [J. Jung et al., Phys. Rev. B 70, 205107 (2004)]. Timings for polyacenes with up to 30 atoms show speed-ups of two orders of magnitude over previous implementations. The present approach makes it possible to routinely compute RPA correlation energies of systems well beyond 100 atoms, as is demonstrated for the octapeptide angiotensin II.

Bioassays for TSH Receptor Autoantibodies, from FRTL-5 Cells to TSH Receptor-LH/CG Receptor Chimeras: The Contribution of Leonard D. Kohn.

Science.gov (United States)

Giuliani, Cesidio; Saji, Motoyasu; Bucci, Ines; Napolitano, Giorgio

2016-01-01

Since the discovery 60 years ago of the "long-acting thyroid stimulator" by Adams and Purves, great progress has been made in the detection of thyroid-stimulating hormone (TSH) receptor (TSHR) autoantibodies (TRAbs) in Graves' disease. Today, commercial assays are available that can detect TRAbs with high accuracy and provide diagnostic and prognostic evaluation of patients with Graves' disease. The present review focuses on the development of TRAbs bioassays, and particularly on the role that Leonard D. Kohn had in this. Indeed, 30 years ago, the Kohn group developed a bioassay based on the use of FRTL-5 cells that was characterized by high reproducibility, feasibility, and diagnostic accuracy. Using this FRTL-5 bioassay, Kohn and his colleagues were the first to develop monoclonal antibodies (moAbs) against the TSHR. Furthermore, they demonstrated the multifaceted functional nature of TRAbs in patients with Graves' disease, with the identification of stimulating and blocking TRAbs, and even antibodies that activated pathways other than cAMP. After the cloning of the TSHR, the Kohn laboratory constructed human TSHR-rat luteinizing hormone/chorionic gonadotropin receptor chimeras. This paved the way to a new bioassay based on the use of non-thyroid cells transfected with the Mc4 chimera. The new Mc4 bioassay is characterized by high diagnostic and prognostic accuracy, greater than for other assays. The availability of a commercial kit based on the Mc4 chimera is spreading the use of this assay worldwide, indicating its benefits for these patients with Graves' disease. This review also describes the main contributions made by other researchers in TSHR molecular biology and TRAbs assay, especially with the development of highly potent moAbs. A comparison of the diagnostic accuracies of the main TRAbs assays, as both immunoassays and bioassays, is also provided.

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

Science.gov (United States)

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.

Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations

NARCIS (Netherlands)

van Meer, R.; Gritsenko, O.V.; Baerends, E.J.

2014-01-01

In recent years, several benchmark studies on the performance of large sets of functionals in time-dependent density functional theory (TDDFT) calculations of excitation energies have been performed. The tested functionals do not approximate exact Kohn-Sham orbitals and orbital energies closely. We

Sex and Class Differences in Parent-Child Interaction: A Test of Kohn's Hypothesis. Scientific Paper No. 4181.

Science.gov (United States)

Gecas, Viktor; Nye, F. Ivan

This paper examines sex and class differences in the style and circumstances of parental discipline of the child. Specifically, we have focused on Melvin Kohn's suggestive hypothesis that white collar parents stress the development of internal standards of conduct in their children and thus are more likely to discipline the child on the basis of…

Smoothing of Transport Plans with Fixed Marginals and Rigorous Semiclassical Limit of the Hohenberg-Kohn Functional

Science.gov (United States)

Cotar, Codina; Friesecke, Gero; Klüppelberg, Claudia

2018-06-01

We prove rigorously that the exact N-electron Hohenberg-Kohn density functional converges in the strongly interacting limit to the strictly correlated electrons (SCE) functional, and that the absolute value squared of the associated constrained search wavefunction tends weakly in the sense of probability measures to a minimizer of the multi-marginal optimal transport problem with Coulomb cost associated to the SCE functional. This extends our previous work for N = 2 ( Cotar etal. in Commun Pure Appl Math 66:548-599, 2013). The correct limit problem has been derived in the physics literature by Seidl (Phys Rev A 60 4387-4395, 1999) and Seidl, Gorigiorgi and Savin (Phys Rev A 75:042511 1-12, 2007); in these papers the lack of a rigorous proofwas pointed out.We also give amathematical counterexample to this type of result, by replacing the constraint of given one-body density—an infinite dimensional quadratic expression in the wavefunction—by an infinite-dimensional quadratic expression in the wavefunction and its gradient. Connections with the Lawrentiev phenomenon in the calculus of variations are indicated.

T\\overline{T} -deformations, AdS/CFT and correlation functions

Science.gov (United States)

Giribet, Gaston

2018-02-01

A solvable irrelevant deformation of AdS3/CFT2 correspondence leading to a theory with Hagedorn spectrum at high energy has been recently proposed. It consists of a single trace deformation of the boundary theory, which is inspired by the recent work on solvable T\\overline{T} deformations of two-dimensional CFTs. Thought of as a worldsheet σ-model, the interpretation of the deformed theory from the bulk viewpoint is that of string theory on a background that interpolates between AdS3 in the IR and a linear dilaton vacuum of little string theory in the UV. The insertion of the operator that realizes the deformation in the correlation functions produces a logarithmic divergence, leading to the renormalization of the primary operators, which thus acquire an anomalous dimension. We compute this anomalous dimension explicitly, and this provides us with a direct way of determining the spectrum of the theory. We discuss this and other features of the correlation functions in presence of the deformation.

Measurement of the $t\\bar{t}$ spin correlations and top quark polarization in dileptonic channel

CERN Document Server

Khatiwada, Ajeeta

2017-01-01

The degree of top polarization and strength of $t\\bar{t}$ correlation are dependent on production dynamics, decay mechanism, and choice of the observables. At the LHC, measurement of the top polarization and spin correlations in $t\\bar{t}$ production is possible through various observables related to the angular distribution of decay leptons. A measurement of differential distribution provides a precision test of the standard model of particle physics and probes for deviations, which could be a sign of new physics. In particular, the phase space for the super-symmetric partner of the top quark can be constrained. Results from the Compact Muon Solenoid (CMS) collaboration for top quark polarization and spin correlation in the dileptonic channel are reviewed briefly in this proceeding. The measurements are obtained using 19.5 fb$^{-1}$ of data collected in pp collisions at the center-of-mass energy of 8 TeV.

Correlated fermionic densities for many harmonically trapped particles interacting with repulsive forces

International Nuclear Information System (INIS)

Glasser, M.L.; March, N.H.; Nieto, L.M.

2010-01-01

This study is motivated by the very recent work on correlation energy as approximated by the Thomas-Fermi (TF) semiclassical limit [B.R. Landry, et al., Phys. Rev. Lett. 103 (2009) 066401]. In contrast, and motivated by the Hohenberg-Kohn theorem, our work is focussed primarily on the correlated TF ground-state density. We invoke directly the Holas et al. result that for two-fermion systems with harmonic trapping, the fermion-fermion interaction u simply adds to the trapping potential. We conclude this report with some results on correlation kinetic energy for two-fermion systems.

High $p_T$ particle correlations in pp collisions at LHC/ALICE

CERN Document Server

Mao, Yaxian

2011-01-01

Two-particle correlation triggered by high-\\pt{} particles allows us to study hard scattering phenomena when full jet reconstruction is challenging. An analysis of the first ALICE pp data where charged and neutral particles isolated or not are used as trigger particles is presented. The two-particle correlation between the trigger ($t$) and the associate ($a$) particles is studied as a function of the imbalance parameter \\xe=-$\\vec{p}_{T_{a}} \\cdot \\vec{p}_{T_{t}}/\\mid \\vec{p}_{T_{t}}\\mid ^{2}$ and interpreted in terms of jet fragmentation function.

Apparent violation of the sum rule for exchange-correlation charges by generalized gradient approximations.

Science.gov (United States)

Kohut, Sviataslau V; Staroverov, Viktor N

2013-10-28

The exchange-correlation potential of Kohn-Sham density-functional theory, vXC(r), can be thought of as an electrostatic potential produced by the static charge distribution qXC(r) = -(1∕4π)∇(2)vXC(r). The total exchange-correlation charge, QXC = ∫qXC(r) dr, determines the rate of the asymptotic decay of vXC(r). If QXC ≠ 0, the potential falls off as QXC∕r; if QXC = 0, the decay is faster than coulombic. According to this rule, exchange-correlation potentials derived from standard generalized gradient approximations (GGAs) should have QXC = 0, but accurate numerical calculations give QXC ≠ 0. We resolve this paradox by showing that the charge density qXC(r) associated with every GGA consists of two types of contributions: a continuous distribution and point charges arising from the singularities of vXC(r) at each nucleus. Numerical integration of qXC(r) accounts for the continuous charge but misses the point charges. When the point-charge contributions are included, one obtains the correct QXC value. These findings provide an important caveat for attempts to devise asymptotically correct Kohn-Sham potentials by modeling the distribution qXC(r).

Change in T2-Fat Saturation MRI Correlates With Outcome in Cervical Cancer Patients

International Nuclear Information System (INIS)

Ma, Daniel J.; Zhu Jianming; Grigsby, Perry W.

2011-01-01

Purpose: To compare pretreatment and midtreatment tumor intensity as measured by T2 fat-saturation (T2-FS) MRI and its association with treatment response in cervical cancer patients. Methods and Materials: Weekly MRI scans were performed for brachytherapy planning on 23 consecutive patients with clinical Stage IB1 to IIIB cervical cancer treated with definitive chemoradiotherapy. These scans were performed on a 1.5-T clinical scanner using a specialized pelvic coil. Mean signal intensity from T2-FS imaging was calculated for each tumor voxel. Average tumor intensity and tumor volume were recorded pre- and midtreatment (at Weeks 0 and 4). All patients subsequently underwent routine follow-up, including periodic clinical examinations and fluorodeoxyglucose–positron emission tomography imaging. Results: Mean follow-up for surviving patients was 14.5 months. Mean tumor volume at presentation was 49.6 cc, and mean midtreatment tumor volume was 16.0 cc. There was no correlation between initial tumor volume and pretreatment signal intensity (r = 0.44), nor was there a correlation between pre- or midtreatment tumor volume with disease-free survival (p = 0.18, p = 0.08 respectively.) However, having at least a 30% drop in signal intensity from pretreatment to midtreatment was correlated with having disease resolution on posttreatment fluorodeoxyglucose–positron emission tomography imaging (p = 0.05) and with disease-free survival (p = 0.03.) Estimated disease-free survival at 22 months was 100% for patients with at least a 30% drop in tumor signal intensity compared with 33% for patients above this selected threshold (p = 0.004). Conclusions: Longitudinal changes in T2-FS tumor intensity during chemoradiation correlated with disease-free survival in cervical cancer patients. Persistently high midtreatment tumor intensities correlated with a high risk of treatment failure, whereas large decreases in tumor intensity correlated with a favorable outcome.

Breakdown of lung framework and an increase in pores of Kohn as initial events of emphysema and a cause of reduction in diffusing capacity

Directory of Open Access Journals (Sweden)

Yoshikawa A

2016-09-01

Full Text Available Akira Yoshikawa,1 Shuntaro Sato,2,3 Tomonori Tanaka,1 Mikiko Hashisako,1,4 Yukio Kashima,5,6 Tomoshi Tsuchiya,7 Naoya Yamasaki,7 Takeshi Nagayasu,7 Hiroshi Yamamoto,2 Junya Fukuoka1,6 1Nagasaki Educational and Diagnostic Center of Pathology (NEDCP, Department of Pathology, 2Clinical Research Center, Nagasaki University Hospital, Nagasaki, 3Division of Biostatistics, Kurume University School of Medicine, Fukuoka, 4Research Institute for Diseases of the Chest, Graduate School of Medical Sciences, Kyushu University, Fukuoka, 5Department of Pathology, Hyogo Prefectural Awaji Medical Center, Sumoto, 6Department of Pathology, 7Division of Surgical Oncology, Department of Translational Medical Sciences, Nagasaki University Graduate School of Biomedical Sciences, Nagasaki, Japan Purpose: Pulmonary emphysema is the pathological prototype of chronic obstructive pulmonary disease and is also associated with other lung diseases. We considered that observation with different approaches may provide new insights for the pathogenesis of emphysema. Patients and methods: We reviewed tissue blocks of the lungs of 25 cases with/without emphysema and applied a three-dimensional observation method to the blocks. Based on the three-dimensional characteristics of the alveolar structure, we considered one face of the alveolar polyhedron as a structural unit of alveoli and called it a framework unit (FU. We categorized FUs based on their morphological characteristics and counted their number to evaluate the destructive changes in alveoli. We also evaluated the number and the area of pores of Kohn in FUs. We performed linear regression analysis to estimate the effect of these data on pulmonary function tests. Results: In multivariable regression analysis, a decrease in the number of FUs without an alveolar wall led to a significant decrease in the diffusing capacity of the lung for carbon monoxide (DLCO and DLCO per unit alveolar volume, and an increase in the area of

In vivo 1D and 2D correlation MR spectroscopy of the soleus muscle at 7T

Science.gov (United States)

Ramadan, Saadallah; Ratai, Eva-Maria; Wald, Lawrence L.; Mountford, Carolyn E.

2010-05-01

AimThis study aims to (1) undertake and analyse 1D and 2D MR correlation spectroscopy from human soleus muscle in vivo at 7T, and (2) determine T1 and T2 relaxation time constants at 7T field strength due to their importance in sequence design and spectral quantitation. MethodSix healthy, male volunteers were consented and scanned on a 7T whole-body scanner (Siemens AG, Erlangen, Germany). Experiments were undertaken using a 28 cm diameter detunable birdcage coil for signal excitation and an 8.5 cm diameter surface coil for signal reception. The relaxation time constants, T1 and T2 were recorded using a STEAM sequence, using the 'progressive saturation' method for the T1 and multiple echo times for T2. The 2D L-Correlated SpectroscopY (L-COSY) method was employed with 64 increments (0.4 ms increment size) and eight averages per scan, with a total time of 17 min. ResultsT1 and T2 values for the metabolites of interest were determined. The L-COSY spectra obtained from the soleus muscle provided information on lipid content and chemical structure not available, in vivo, at lower field strengths. All molecular fragments within multiple lipid compartments were chemically shifted by 0.20-0.26 ppm at this field strength. 1D and 2D L-COSY spectra were assigned and proton connectivities were confirmed with the 2D method. ConclusionIn vivo 1D and 2D spectroscopic examination of muscle can be successfully recorded at 7T and is now available to assess lipid alterations as well as other metabolites present with disease. T1 and T2 values were also determined in soleus muscle of male healthy volunteers.

Short-range second order screened exchange correction to RPA correlation energies

Science.gov (United States)

Beuerle, Matthias; Ochsenfeld, Christian

2017-11-01

Direct random phase approximation (RPA) correlation energies have become increasingly popular as a post-Kohn-Sham correction, due to significant improvements over DFT calculations for properties such as long-range dispersion effects, which are problematic in conventional density functional theory. On the other hand, RPA still has various weaknesses, such as unsatisfactory results for non-isogyric processes. This can in parts be attributed to the self-correlation present in RPA correlation energies, leading to significant self-interaction errors. Therefore a variety of schemes have been devised to include exchange in the calculation of RPA correlation energies in order to correct this shortcoming. One of the most popular RPA plus exchange schemes is the second order screened exchange (SOSEX) correction. RPA + SOSEX delivers more accurate absolute correlation energies and also improves upon RPA for non-isogyric processes. On the other hand, RPA + SOSEX barrier heights are worse than those obtained from plain RPA calculations. To combine the benefits of RPA correlation energies and the SOSEX correction, we introduce a short-range RPA + SOSEX correction. Proof of concept calculations and benchmarks showing the advantages of our method are presented.

Density Functional Theory versus the Hartree-Fock Method: Comparative Assessment

International Nuclear Information System (INIS)

Amusia, M.Ya.; Shaginyan, V.R.; Msezane, A.Z.

2003-01-01

We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF method are presented. A way to realize the HF method within the Kohn-Sham (KS) approach of the DFT is discussed. We show that this is impossible without including a specific correlation energy, which is defined by the difference between the sum of the kinetic and exchange energies of a system considered within KS and HF, respectively. It is the nonlocal exchange potential entering the HF equations that generates this correlation energy. We show that the total correlation energy of a finite electron system, which has to include this correlation energy, cannot be obtained from considerations of uniform electron systems. The single-particle excitation spectrum of many-electron systems is related to the eigenvalues of the corresponding KS equations. We demonstrate that this spectrum does not coincide in general with the eigenvalues of KS or HF equations

Density Functional Theory versus the Hartree-Fock Method: Comparative Assessment

Energy Technology Data Exchange (ETDEWEB)

Amusia, M.Ya.; Shaginyan, V.R. [The Hebrew University, Jerusalem (Israel); Msezane, A.Z. [Clark Atlanta Univ., Atlanta, GA (United States). Center for Theoretical Studies of Physical Systems

2003-12-01

We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF method are presented. A way to realize the HF method within the Kohn-Sham (KS) approach of the DFT is discussed. We show that this is impossible without including a specific correlation energy, which is defined by the difference between the sum of the kinetic and exchange energies of a system considered within KS and HF, respectively. It is the nonlocal exchange potential entering the HF equations that generates this correlation energy. We show that the total correlation energy of a finite electron system, which has to include this correlation energy, cannot be obtained from considerations of uniform electron systems. The single-particle excitation spectrum of many-electron systems is related to the eigenvalues of the corresponding KS equations. We demonstrate that this spectrum does not coincide in general with the eigenvalues of KS or HF equations.

Delta self-consistent field method to obtain potential energy surfaces of excited molecules on surfaces

DEFF Research Database (Denmark)

Gavnholt, Jeppe; Olsen, Thomas; Engelund, Mads

2008-01-01

is a density-functional method closely resembling standard density-functional theory (DFT), the only difference being that in Delta SCF one or more electrons are placed in higher lying Kohn-Sham orbitals instead of placing all electrons in the lowest possible orbitals as one does when calculating the ground......-state energy within standard DFT. We extend the Delta SCF method by allowing excited electrons to occupy orbitals which are linear combinations of Kohn-Sham orbitals. With this extra freedom it is possible to place charge locally on adsorbed molecules in the calculations, such that resonance energies can...... be estimated, which is not possible in traditional Delta SCF because of very delocalized Kohn-Sham orbitals. The method is applied to N2, CO, and NO adsorbed on different metallic surfaces and compared to ordinary Delta SCF without our modification, spatially constrained DFT, and inverse...

Link between structural and mechanical stability of fcc- and bcc-based ordered MgeLi alloys

CSIR Research Space (South Africa)

Phasha, MJ

2010-06-01

Full Text Available ) pseudopotential method, embodied in the CASTEP code [10]. The Hohenberg-Kohn-Sham density functional theory (DFT) [11] was used 5 within the GGA formalism [12] to describe the electronic exchange-correlation interactions. We used the recent PBE form..., Int. J. Quantum Chem. 77 (2000) 895. [11] P. Hohenberg and W. Kohn, Phys. Rev. 136, B 864 (1964), W. Kohn and L.J. Sham, Phys. Rev. 140 (1965) A 1133. [12] J.P. Perdew and Y. Wang, Phys. Rev. B 45 (1992) 13244. [13] J.P. Perdew, K. Burke and M...

Inverse correlation between quasiparticle mass and T c in a cuprate high-T c superconductor.

Science.gov (United States)

Putzke, Carsten; Malone, Liam; Badoux, Sven; Vignolle, Baptiste; Vignolles, David; Tabis, Wojciech; Walmsley, Philip; Bird, Matthew; Hussey, Nigel E; Proust, Cyril; Carrington, Antony

2016-03-01

Close to a zero-temperature transition between ordered and disordered electronic phases, quantum fluctuations can lead to a strong enhancement of electron mass and to the emergence of competing phases such as superconductivity. A correlation between the existence of such a quantum phase transition and superconductivity is quite well established in some heavy fermion and iron-based superconductors, and there have been suggestions that high-temperature superconductivity in copper-oxide materials (cuprates) may also be driven by the same mechanism. Close to optimal doping, where the superconducting transition temperature T c is maximal in cuprates, two different phases are known to compete with superconductivity: a poorly understood pseudogap phase and a charge-ordered phase. Recent experiments have shown a strong increase in quasiparticle mass m* in the cuprate YBa2Cu3O7-δ as optimal doping is approached, suggesting that quantum fluctuations of the charge-ordered phase may be responsible for the high-T c superconductivity. We have tested the robustness of this correlation between m* and T c by performing quantum oscillation studies on the stoichiometric compound YBa2Cu4O8 under hydrostatic pressure. In contrast to the results for YBa2Cu3O7-δ, we find that in YBa2Cu4O8, the mass decreases as T c increases under pressure. This inverse correlation between m* and T c suggests that quantum fluctuations of the charge order enhance m* but do not enhance T c.

Approximate self-consistent potentials for density-functional-theory exchange-correlation functionals

International Nuclear Information System (INIS)

Cafiero, Mauricio; Gonzalez, Carlos

2005-01-01

We show that potentials for exchange-correlation functionals within the Kohn-Sham density-functional-theory framework may be written as potentials for simpler functionals multiplied by a factor close to unity, and in a self-consistent field calculation, these effective potentials find the correct self-consistent solutions. This simple theory is demonstrated with self-consistent exchange-only calculations of the atomization energies of some small molecules using the Perdew-Kurth-Zupan-Blaha (PKZB) meta-generalized-gradient-approximation (meta-GGA) exchange functional. The atomization energies obtained with our method agree with or surpass previous meta-GGA calculations performed in a non-self-consistent manner. The results of this work suggest the utility of this simple theory to approximate exchange-correlation potentials corresponding to energy functionals too complicated to generate closed forms for their potentials. We hope that this method will encourage the development of complex functionals which have correct boundary conditions and are free of self-interaction errors without the worry that the functionals are too complex to differentiate to obtain potentials

Structural and electronic properties of lithium intercalated graphite LiC6

CSIR Research Space (South Africa)

Kganyago, KR

2003-11-01

Full Text Available Thomas-Fermi plus gradient approximation,44 the Korringa-Kohn-Rostoker45,46 ~KKR! method,47 the FLAPW method,26,37,48 full potential linear muf?n-tin-orbital~FLMTO! method,49?51 the ab initio pseudopotential ~PP! method,52?57 linear muf... excess near a. This delocalization of the electrons in the interplanar region was reported by Charlier et al.90 and is used in our study to evaluate the corrections to the exchange- correlation term of the Kohn-Sham equations and under- standing...

Generalization of the variational principle and the Hohenberg and Kohn theorems for excited states of Fermion systems

Energy Technology Data Exchange (ETDEWEB)

Gonis, A., E-mail: gonis@comcast.net

2017-01-05

Through the entanglement of a collection of K non-interacting replicas of a system of N interacting Fermions, and making use of the properties of reduced density matrices the variational principle and the theorems of Hohenberg and Kohn are generalized to excited states. The generalization of the variational principle makes use of the natural orbitals of an N-particle density matrix describing the state of lowest energy of the entangled state. The extension of the theorems of Hohenberg and Kohn is based on the ground-state formulation of density functional theory but with a new interpretation of the concept of a ground state: It is the state of lowest energy of a system of KN Fermions that is described in terms of the excited states of the N-particle interacting system. This straightforward implementation of the line of reasoning of ground-state density functional theory to a new domain leads to a unique and logically valid extension of the theory to excited states that allows the systematic treatment of all states in the spectrum of the Hamiltonian of an interacting system. - Highlights: • Use of entanglement in connection with the properties of density matrices. • An anti-symmetric entangled state of order KN expressed in terms of excited states of an interacting N-particle system.

Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method

Energy Technology Data Exchange (ETDEWEB)

Betzinger, Markus

2011-12-14

In this thesis, we extended the applicability of the full-potential linearized augmented-plane-wave (FLAPW) method, one of the most precise, versatile and generally applicable electronic structure methods for solids working within the framework of density-functional theory (DFT), to orbital-dependent functionals for the exchange-correlation (xc) energy. Two different schemes that deal with orbital-dependent functionals, the Kohn-Sham (KS) and the generalized Kohn-Sham (gKS) formalism, have been realized. Hybrid functionals, combining some amount of the orbital-dependent exact exchange energy with local or semi-local functionals of the density, are implemented within the gKS scheme. We work in particular with the PBE0 hybrid of Perdew, Burke, and Ernzerhof. Our implementation relies on a representation of the non-local exact exchange potential - its calculation constitutes the most time consuming step in a practical calculation - by an auxiliary mixed product basis (MPB). In this way, the matrix elements of the Hamiltonian corresponding to the non-local potential become a Brillouin-zone (BZ) sum over vector-matrix-vector products. Several techniques are developed and explored to further accelerate our numerical scheme. We show PBE0 results for a variety of semiconductors and insulators. In comparison with experiment, the PBE0 functional leads to improved band gaps and an improved description of localized states. Even for the ferromagnetic semiconductor EuO with localized 4f electrons, the electronic and magnetic properties are correctly described by the PBE0 functional. Subsequently, we discuss the construction of the local, multiplicative exact exchange (EXX) potential from the non-local, orbital-dependent exact exchange energy. For this purpose we employ the optimized effective potential (OEP) method. Central ingredients of the OEP equation are the KS wave-function response and the single-particle density response function. We show that a balance between the LAPW

Orbital-dependent exchange-correlation functionals in density-functional theory realized by the FLAPW method

International Nuclear Information System (INIS)

Betzinger, Markus

2011-01-01

In this thesis, we extended the applicability of the full-potential linearized augmented-plane-wave (FLAPW) method, one of the most precise, versatile and generally applicable electronic structure methods for solids working within the framework of density-functional theory (DFT), to orbital-dependent functionals for the exchange-correlation (xc) energy. Two different schemes that deal with orbital-dependent functionals, the Kohn-Sham (KS) and the generalized Kohn-Sham (gKS) formalism, have been realized. Hybrid functionals, combining some amount of the orbital-dependent exact exchange energy with local or semi-local functionals of the density, are implemented within the gKS scheme. We work in particular with the PBE0 hybrid of Perdew, Burke, and Ernzerhof. Our implementation relies on a representation of the non-local exact exchange potential - its calculation constitutes the most time consuming step in a practical calculation - by an auxiliary mixed product basis (MPB). In this way, the matrix elements of the Hamiltonian corresponding to the non-local potential become a Brillouin-zone (BZ) sum over vector-matrix-vector products. Several techniques are developed and explored to further accelerate our numerical scheme. We show PBE0 results for a variety of semiconductors and insulators. In comparison with experiment, the PBE0 functional leads to improved band gaps and an improved description of localized states. Even for the ferromagnetic semiconductor EuO with localized 4f electrons, the electronic and magnetic properties are correctly described by the PBE0 functional. Subsequently, we discuss the construction of the local, multiplicative exact exchange (EXX) potential from the non-local, orbital-dependent exact exchange energy. For this purpose we employ the optimized effective potential (OEP) method. Central ingredients of the OEP equation are the KS wave-function response and the single-particle density response function. We show that a balance between the LAPW

Effects of edge magnetism on the Kohn anomalies of zigzag graphene nanoribbons

International Nuclear Information System (INIS)

Culchac, F J; Capaz, Rodrigo B

2016-01-01

The effects of edge magnetism on the Kohn anomaly (KA) of the G-band phonons of zigzag graphene nanoribbons (ZGNRs) are studied using a combination of the tight-binding and mean-field Hubbard models. We show that the opening of an energy gap, induced by magnetic ordering, significantly changes the KA effects, particularly for narrow ribbons in which the gap is larger than the phonon energy. Therefore, the G-band phonon frequency and lifetime are altered for a magnetically-ordered edge state with respect to an unpolarized edge state. The effects of temperature, ZGNR width, doping and transverse electric fields are systematically investigated. We propose using this effect to probe the magnetic order of edge states in graphene nanoribbons using Raman spectroscopy. (paper)

T-odd momentum correlation in radiative {beta} decay

Energy Technology Data Exchange (ETDEWEB)

Gardner, Susan, E-mail: gardner@pa.uky.edu; He, Daheng [University of Kentucky, Department of Physics and Astronomy (United States)

2013-03-15

The triple-product correlations observable in ordinary neutron or nuclear beta decay are all naively T violating and can connect, through an assumption of CPT invariance, to constraints on sources of CP violation beyond the Standard Model. They are also spin dependent. In this context the study of radiative beta decay opens a new possibility, in that a triple-product correlation can be constructed from momenta alone. Consequently its measurement would constrain new spin-independent sources of CP violation. We will describe these in light of the size of the triple momentum correlation in the decay rate arising from electromagnetic final-state interactions in the Standard Model. Our expression for the corresponding T-odd asymmetry is exact in O({alpha}) up to terms of recoil order, and we evaluate it numerically under various kinematic conditions. We consider the pattern of the asymmetries in nuclear {beta} decays and show that the asymmetry can be suppressed in particular cases, facilitating searches for new sources of CP violation in such processes.

Interplay between strong correlation and adsorption distances: Co on Cu(001)

Science.gov (United States)

Bahlke, Marc Philipp; Karolak, Michael; Herrmann, Carmen

2018-01-01

Adsorbed transition metal atoms can have partially filled d or f shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for electronic structure methods. It requires a sufficiently accurate description of the atomistic structure (in particular bond distances and angles), which is usually obtained from first-principles Kohn-Sham density functional theory (DFT), which due to the approximate nature of the exchange-correlation functional may provide an unreliable description of strongly correlated systems. To elucidate the consequences of this popular procedure, we apply a combination of DFT with the Anderson impurity model (AIM), as well as DFT + U for a calculation of the potential energy surface along the Co/Cu(001) adsorption coordinate, and compare the results with those obtained from DFT. The adsorption minimum is shifted towards larger distances by applying DFT+AIM, or the much cheaper DFT +U method, compared to the corresponding spin-polarized DFT results, by a magnitude comparable to variations between different approximate exchange-correlation functionals (0.08 to 0.12 Å). This shift originates from an increasing correlation energy at larger adsorption distances, which can be traced back to the Co 3 dx y and 3 dz2 orbitals being more correlated as the adsorption distance is increased. We can show that such considerations are important, as they may strongly affect electronic properties such as the Kondo temperature.

Understanding band gaps of solids in generalized Kohn-Sham theory.

Science.gov (United States)

Perdew, John P; Yang, Weitao; Burke, Kieron; Yang, Zenghui; Gross, Eberhard K U; Scheffler, Matthias; Scuseria, Gustavo E; Henderson, Thomas M; Zhang, Igor Ying; Ruzsinszky, Adrienn; Peng, Haowei; Sun, Jianwei; Trushin, Egor; Görling, Andreas

2017-03-14

The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn-Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density-functional theory. Here, we give a simple proof of a theorem: In generalized KS theory (GKS), the band gap of an extended system equals the fundamental gap for the approximate functional if the GKS potential operator is continuous and the density change is delocalized when an electron or hole is added. Our theorem explains how GKS band gaps from metageneralized gradient approximations (meta-GGAs) and hybrid functionals can be more realistic than those from GGAs or even from the exact KS potential. The theorem also follows from earlier work. The band edges in the GKS one-electron spectrum are also related to measurable energies. A linear chain of hydrogen molecules, solid aluminum arsenide, and solid argon provide numerical illustrations.

Correlation of fracture index with BMD T score in postmenopausal females

International Nuclear Information System (INIS)

Chaudhary, U.J.; Osman, S.S.; Moazam, S.; Shah, S.I.A.

2004-01-01

Objective: To find the correlation between fracture index and BMD T-score so that fracture index can be used as a predictive tool for fracture risk estimation in post menopausal females. Design: A cross-sectional study was conducted on a sample of 396 women age 50 years and above. BMD T-score measurements using ultrasound and fracture index calculation based on the risk factor assessment were performed. Results: The study results showed that when fracture index increases BMD T-score decreased to osteoporotic range and correlation coefficient is -0.162. Conclusion: When fracture index increases, BMD T-score decreases therefore we can use fracture index as an assessment tool for predicting fracture risk in postmenopausal females. (author)

Cross-correlation of long-range correlated series

International Nuclear Information System (INIS)

Arianos, Sergio; Carbone, Anna

2009-01-01

A method for estimating the cross-correlation C xy (τ) of long-range correlated series x(t) and y(t), at varying lags τ and scales n, is proposed. For fractional Brownian motions with Hurst exponents H 1 and H 2 , the asymptotic expression for C xy (τ) depends only on the lag τ (wide-sense stationarity) and scales as a power of n with exponent H 1 +H 2 for τ→0. The method is illustrated on: (i) financial series, to show the leverage effect; (ii) genomic sequences, to estimate the correlations between structural parameters along the chromosomes

Exact exchange-correlation potential and approximate exchange potential in terms of density matrices

International Nuclear Information System (INIS)

Holas, A.; March, N.H.

1995-01-01

An exact expression in terms of density matrices (DM) is derived for δF[n]/δn(r), the functional derivative of the Hohenberg-Kohn functional. The derivation starts from the differential form of the virial theorem, obtained here for an electron system with arbitrary interactions, and leads to an expression taking the form of an integral over a path that can be chosen arbitrarily. After applying this approach to the equivalent system of noninteracting electrons (Slater-Kohn-Sham scheme) and combining the corresponding result with the previous one, an exact expression for the exchange-correlation potential v xc (r) is obtained which is analogous in character to that for δF[n]/δn(r), but involving, besides the interacting-system DMs, also the noninteracitng DMs. Equating the former DMs to the latter ones, we reduce the result for the exact v xc (r) to that for an approximate exchange-only potential v x (r). This leads naturally to the Harbola-Sahni exchange-only potential

Combining Kohn-Sham and orbital-free density-functional theory for Hugoniot calculations to extreme pressures.

Science.gov (United States)

Sheppard, Daniel; Kress, Joel D; Crockett, Scott; Collins, Lee A; Desjarlais, Michael P

2014-12-01

The shock Hugoniot for lithium 6 deuteride ((6)LiD) was calculated via first principles using Kohn-Sham density-functional theory molecular dynamics (KSMD) for temperatures of 0.5-25 eV. The upper limit of 25 eV represents a practical limit where KSMD is no longer computationally feasible due to the number of electronic bands which are required to be populated. To push the Hugoniot calculations to higher temperatures we make use of orbital-free density-functional theory molecular dynamics (OFMD). Thomas-Fermi-Dirac-based OFMD gives a poor description of the electronic structure at low temperatures so the initial state is not well defined. We propose a method of bootstrapping the Hugoniot from OFMD to the Hugoniot from KSMD between 10 and 20 eV, where the two methods are in agreement. The combination of KSMD and OFMD allows construction of a first-principles Hugoniot from the initial state to 1000 eV. Theoretical shock-compression results are in good agreement with available experimental data and exhibit the appropriate high-temperature limits. We show that a unified KSMD-OFMD Hugoniot can be used to assess the quality of the existing equation-of-state (EOS) models and inform better EOS models based on justifiable physics.

Spatially resolved D-T(2) correlation NMR of porous media.

Science.gov (United States)

Zhang, Yan; Blümich, Bernhard

2014-05-01

Within the past decade, 2D Laplace nuclear magnetic resonance (NMR) has been developed to analyze pore geometry and diffusion of fluids in porous media on the micrometer scale. Many objects like rocks and concrete are heterogeneous on the macroscopic scale, and an integral analysis of microscopic properties provides volume-averaged information. Magnetic resonance imaging (MRI) resolves this spatial average on the contrast scale set by the particular MRI technique. Desirable contrast parameters for studies of fluid transport in porous media derive from the pore-size distribution and the pore connectivity. These microscopic parameters are accessed by 1D and 2D Laplace NMR techniques. It is therefore desirable to combine MRI and 2D Laplace NMR to image functional information on fluid transport in porous media. Because 2D Laplace resolved MRI demands excessive measuring time, this study investigates the possibility to restrict the 2D Laplace analysis to the sum signals from low-resolution pixels, which correspond to pixels of similar amplitude in high-resolution images. In this exploratory study spatially resolved D-T2 correlation maps from glass beads and mortar are analyzed. Regions of similar contrast are first identified in high-resolution images to locate corresponding pixels in low-resolution images generated with D-T2 resolved MRI for subsequent pixel summation to improve the signal-to-noise ratio of contrast-specific D-T2 maps. This method is expected to contribute valuable information on correlated sample heterogeneity from the macroscopic and the microscopic scales in various types of porous materials including building materials and rock. Copyright © 2014 Elsevier Inc. All rights reserved.

Patching the Exchange-Correlation Potential in Density Functional Theory.

Science.gov (United States)

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.

Quantities Ts[n] and Tc[n] in density-functional theory

International Nuclear Information System (INIS)

Zhao, Q.; Parr, R.G.

1992-01-01

Levy's constrained-search procedure [Proc. Natl. Acad. Sci. U.S, North 76, 6062 (1979)] is employed to show how to determine Kohn-Sham and Hartree-Fock-Kohn-Sham orbitals and kinetic energies T s and T c , for the two-electron, four-electron, and the general case starting from the electron density. Numerical results are presented for the species H - through F 7+ and the atom Be. The Pauli potential is also determined for Be. The small differences among Kohn-Sham, Hartree-Fock, and Hartree-Fock-Kohn-Sham orbitals suggest that determination of Kohn-Sham orbitals from the density in this way is an attractive procedure for getting an orbital description from an electron density

Correlated electron dynamics and memory in time-dependent density functional theory

International Nuclear Information System (INIS)

Thiele, Mark

2009-01-01

Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

Correlated electron dynamics and memory in time-dependent density functional theory

Energy Technology Data Exchange (ETDEWEB)

Thiele, Mark

2009-07-28

Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

Correlation between 3 T apparent diffusion coefficient values and grading of invasive breast carcinoma

Energy Technology Data Exchange (ETDEWEB)

Cipolla, Valentina, E-mail: valentina.cipolla@yahoo.it [Department of Radiological Sciences, University of Rome “Sapienza”, Viale del Policlinico 155, 00161 Rome (Italy); Santucci, Domiziana; Guerrieri, Daniele; Drudi, Francesco Maria [Department of Radiological Sciences, University of Rome “Sapienza”, Viale del Policlinico 155, 00161 Rome (Italy); Meggiorini, Maria Letizia [Department of Gynaecological Sciences, University of Rome “Sapienza”, Viale del Policlinico 155, 00161 Rome (Italy); Felice, Carlo de [Department of Radiological Sciences, University of Rome “Sapienza”, Viale del Policlinico 155, 00161 Rome (Italy)

2014-12-15

Highlights: • Apparent diffusion coefficient is a quantitative parameter which reflects molecular water movement. • Grading is an independent prognostic factor which correlates with other histopathological features. • Apparent diffusion coefficient values were significantly different between G1 and G3 classes. - Abstract: Purpose: The aim of this study was to evaluate whether the apparent diffusion coefficient (ADC) provided by 3.0 T (3 T) magnetic resonance diffusion-weighted imaging (DWI) varied according to the grading of invasive breast carcinoma. Materials and methods: A total of 92 patients with 96 invasive breast cancer lesions were enrolled; all had undergone 3 T magnetic resonance imaging (MRI) for local staging. All lesions were confirmed by histological analysis, and tumor grade was established according to the Nottingham Grading System (NGS). MRI included both dynamic contrast-enhanced and DWI sequences, and ADC value was calculated for each lesion. ADC values were compared with NGS classification using the Mann–Whitney U and the Kruskal–Wallis H tests. Grading was considered as a comprehensive prognostic factor, and Rho Spearman test was performed to determine correlation between grading and tumor size, hormonal receptor status, HER2 expression and Ki67 index. Pearson's Chi square test was carried out to compare grading with the other prognostic factors. Results: ADC values were significantly higher in G1 than in G3 tumors. No significant difference was observed when G1 and G3 were compared with G2. Tumor size, hormonal receptor status, HER2 expression and Ki67 index correlated significantly with grading but there was a significant difference only between G1 and G3 related to the ER and PR status, HER2 expression and Ki67 index. There was no statistically significant difference in lesion size between the two groups. Conclusion: ADC values obtained on 3 T DWI correlated with low-grade (G1) and high-grade (G3) invasive breast carcinoma. 3

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

International Nuclear Information System (INIS)

Zhou, Yongxi; Ernzerhof, Matthias; Bahmann, Hilke

2015-01-01

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

The Correlation of Regulatory T (TReg and Vitamin D3 in Pediatric Nephrotic Syndrome

Directory of Open Access Journals (Sweden)

Yunika Nurtyas

2018-01-01

Full Text Available Nephrotic syndrome (NS is an autoimmune disease that correlates to the imbalance of regulatory T cells (TReg. This study was aimed to investigate the effect of vitamin D as adjuvant therapy of TReg population in pediatric nephrotic syndrome. This study was designed randomized clinical trial, double blind, with pre- and post-test control groups involving 15 subjects newly diagnosed with NS. Subjects were divided into 2 groups, namely K1 for group treated with prednisone+vitamin D and K2 group for prednisone treatment only. The population of TReg in peripheral blood mononuclear cells (PBMC was analyzed using flowcytometry. Vitamin D serum level was measured through ELISA method. Results showed that there was a significant elevation of TReg (independent t-test, p = 0.010 in K1 group, which was higher than in K2 group. The Pearson test in the K1 group showed that vitamin D level was positively correlated with TReg (p = 0.039, r = 0.779.

The generalized gradient approximation in solids and molecules

International Nuclear Information System (INIS)

Haas, P.

2010-01-01

Today, most methods are based on theoretical calculations of the electronic structure of molecules, surfaces and solids on density functional theory (DFT) and the resulting Kohn-Sham equations. Unfortunately, the exact analytical expression for the exchange-correlation functional is not known and has to be approximated. The reliability of such a Kohn-Sham calculation depends i) from the numerical accuracy and ii) from the used approximation for the exchange-correlation energy. To solve the Kohn-Sham equations, the WIEN2k code, which is one of the most accurate methods for solid-state calculations, is used. The search for better approximations for the exchange-correlation energy is an intense field of research in chemistry and physics. The main objectives of the dissertation is the development, implementation and testing of advanced exchange-correlation functionals and the analysis of existing functionals. The focus of this work are GGA - functionals. Such GGA functionals are still the most widely used functionals, in particular because they are easy to implement and require little computational effort. Several recent studies have shown that an improvement of the GGA should be possible. A detailed analysis of the results will allow us to understand why a particular GGA approximation for a class of elements (compounds) works better than for another. (Kancsar) [de

Exploration of near the origin and the asymptotic behaviors of the Kohn-Sham kinetic energy density for two-dimensional quantum dot systems with parabolic confinement

Science.gov (United States)

Jana, Subrata; Samal, Prasanjit

2018-01-01

The behaviors of the positive definite Kohn-Sham kinetic energy density near the origin and at the asymptotic region play a major role in designing meta-generalized gradient approximations (meta-GGAs) for exchange in low-dimensional quantum systems. It is shown that near the origin of the parabolic quantum dot, the Kohn-Sham kinetic energy differs from its von Weizsäcker counterpart due to the p orbital contributions, whereas in the asymptotic region, the difference between the above two kinetic energy densities goes as ˜ρ/(r ) r2 . All these behaviors have been explored using the two-dimensional isotropic quantum harmonic oscillator as a test case. Several meta-GGA ingredients are then studied by making use of the above findings. Also, the asymptotic conditions for the exchange energy density and the potential at the meta-GGA level are proposed using the corresponding behaviors of the two kinetic energy densities.

Linear methods in band theory

DEFF Research Database (Denmark)

Andersen, O. Krogh

1975-01-01

of Korringa-Kohn-Rostoker, linear-combination-of-atomic-orbitals, and cellular methods; the secular matrix is linear in energy, the overlap integrals factorize as potential parameters and structure constants, the latter are canonical in the sense that they neither depend on the energy nor the cell volume...

Intracellular lipid in papillary renal cell carcinoma (pRCC): T2 weighted (T2W) MRI and pathologic correlation

Energy Technology Data Exchange (ETDEWEB)

Schieda, Nicola; Van der Pol, Christian B.; Moosavi, Bardia; McInnes, Matthew D.F. [The Ottawa Hospital, The University of Ottawa, Department of Medical Imaging, Ottawa, Ontario (Canada); Mai, Kien T.; Flood, Trevor A. [The Ottawa Hospital, The University of Ottawa, Department of Anatomical Pathology, Ottawa, Ontario (Canada)

2015-07-15

To evaluate if pRCCs demonstrate intracellular lipid (i-lipid) at chemical-shift (CS) MRI, and assess T2W-MRI and pathologic characteristics. Sixty-two patients with a pRCC diagnosis underwent MRI over 11 years (IRB-approved). Two radiologists independently assessed for presence of i-lipid on CS-MRI and homogeneity on T2W-MRI. Inter-observer agreement was assessed via an intraclass correlation and results were compared using the Chi-square test. Discordant cases were reviewed to establish consensus. T2W SI-ratios (SI.tumor/SI.kidney) and CS-SI index were compared using independent t-tests and Spearman correlation. Two pathologists re-evaluated the histopathology. Nine of the 62 pRCCs (14.5 %) demonstrated i-lipid; agreement was moderate (ICC = 0.63). Pathology review depicted clear cells in four tumours and foamy histiocytes in five tumours. 25.8-35.4 % (ICC = 0.65) of tumours were homogeneous on T2W-MRI. No pRCC with i-lipid was considered homogeneous (p = 0.01-0.04). Overall, T2W SI-ratio and CS-SI index were 0.89 (±0.29) and -3.63 % (-7.27 to 11.42). pRCC with i-lipid had significantly higher T2W SI-ratio (p = 0.003). There was a correlation between the CS-SI index and T2W SI-ratio, (r = 0.44, p < 0.001). Intracellular lipid is uncommonly detected in pRCCs due to clear cell changes and foamy histiocytes. These tumours are associated with heterogeneously-increased SI in T2W-MRI. (orig.)

Effect of the nonlocal exchange on the performance of the orbital-dependent correlation functionals from second-order perturbation theory.

Science.gov (United States)

Schweigert, Igor V; Bartlett, Rodney J

2008-09-28

Adding a fraction of the nonlocal exchange operator to the local orbital-dependent exchange potential improves the many-body perturbation expansion based on the Kohn-Sham determinant. The effect of such a hybrid scheme on the performance of the orbital-dependent correlation functional from the second-order perturbation theory (PT2H) is investigated numerically. A small fraction of the nonlocal exchange is often sufficient to ensure the existence of the self-consistent solution for the PT2H potential. In the He and Be atoms, including 37% of the nonlocal exchange leads to the correlation energies and electronic densities that are very close to the exact ones. In molecules, varying the fraction of the nonlocal exchange may result in the PT2H energy closely reproducing the CCSD(T) value; however such a fraction depends on the system and does not always result in an accurate electronic density. We also numerically verify that the "semicanonical" perturbation series includes most of the beneficial effects of the nonlocal exchange without sacrificing the locality of the exchange potential.

A fundamental research on T3 radioimmunoassay by polyethylene glycol (PEG) method

International Nuclear Information System (INIS)

Takahashi, Tadashige; Hayakawa, Susumu; Takagi, Atsushi; Sugisawa, Yoshihiko; Kurata, Kunio

1976-01-01

Since Chopra, et al. produced an antibody of triiodothyronine (T 3 ), measurement of serum T 3 by radioimmunoassay has been widely used as a clinical test. However, the dextran coated charcoal (DCC) method which is most commonly used for B/F separation requires strict control of incubation temperature and time. The authors reduced this disadvantage by using polyethylene glycol (PEG) instead of DCC for B/F separation. Crossreactivities of the antibody used with thyroxine, monoiodothyrosine and diiodotyrosine are less than 0.06% which is considered to be satisfactory in comparison with those previously reported. The recovery ratios of added T 3 were between 92.4 - 105.9% and that reflected T 3 concentration well. The dilution test showed good linearity. Correlation of T 3 values measured by DCC method and PEG method in 26 sera was good (r=0.99), and linear regression function was y=0.89x + 0.30 (y: PEG method and x: DCC method). No significant differences were observed in the results obtained by 2 hr incubation at 20 - 35 0 C and 24 hr incubation at 4 0 C. As for the volume of PEG solution, 1.0 ml was most suitable. Samples should be kept at 4 0 C when centrifugation is impossible within 30 min after addition of PEG. Also in various conditions of centrifugation, the authors obtained almost same results. As described above, the authors conquered the problem involved in the DCC method, and also simplified the assay procedure by using the PEG method for B/F separation. PEG method is considered to be the methods of choice for clinical routine test for serum T 3 levels (Evans, J.)

16oct AM poster prog rev.pmd

Indian Academy of Sciences (India)

Administrator

1530 T V Ramakrishnan. T V Ramakrishnan. T V Ramakrishnan, BHU, Varanasi. Walter Kohn and the rise of condensed matter physics. 1600 Swapan K Ghosh. Swapan K Ghosh. Swapan K Ghosh, BARC, Mumbai. Density functional theory for materials modeling at different length scales: A legacy of Walter Kohn.

Temporal T807 binding correlates with CSF tau and phospho-tau in normal elderly.

Science.gov (United States)

Chhatwal, Jasmeer P; Schultz, Aaron P; Marshall, Gad A; Boot, Brendon; Gomez-Isla, Teresa; Dumurgier, Julien; LaPoint, Molly; Scherzer, Clemens; Roe, Allyson D; Hyman, Bradley T; Sperling, Reisa A; Johnson, Keith A

2016-08-30

To better understand cross-sectional relationships between CSF and PET measures of tau pathology, we compared regional and global measures of (18)F-T807 (AV-1451) PET to CSF protein levels of total tau (t-tau), phosphorylated tau (p-tau), and β-amyloid 1-42 (Aβ42). T-tau, p-tau, and Aβ42 levels were assessed using INNOTEST xMAP immunoassays. Linear regression was used to compare regional and global measures of (18)F-T807 standardized uptake value ratios (SUVR) to CSF protein levels using data from 31 cognitively unimpaired elderly participants in the Harvard Aging Brain study. After controlling for sex and age, total cortical (18)F-T807 binding was significantly correlated with p-tau (partial r = 0.48; p < 0.01) and at trend level with t-tau (partial r = 0.30; p = 0.12). Regional (18)F-T807 measures were more strongly correlated with CSF protein levels than the global measure, with both t-tau and p-tau significantly correlated with (18)F-T807 SUVR in entorhinal, parahippocampal, and inferior temporal cortical regions (partial r = 0.53-0.73). Peak correlations between CSF and PET measures of tau were similar to those between CSF and PET measures of amyloid burden. Finally, we observed significantly higher temporal T807 SUVR in individuals with high amyloid burden. These data support the link between (18)F-T807 PET and CSF measures of tau pathology. In these cognitively normal individuals with (18)F-T807 binding largely restricted to the temporal lobe, (18)F-T807 SUVR in temporal regions appeared more reflective of CSF t-tau and p-tau than a total cortical measure. © 2016 American Academy of Neurology.

Don't Spoil the Promise of Cooperative Learning: Response to Slavin.

Science.gov (United States)

Kohn, Alfie

1991-01-01

Responding to Slavin's critique of Kohn's article (in the same "Educational Leadership" issue) condemning cooperative rewards, Kohn slams Slavin's faulty research interpretations. Slavin may be correct that few non-reward-based classrooms exist in the U.S., but this hardly demonstrates that the best alternative to bribing individuals is to bribe…

Comparison among T1-Weighted Magnetic Resonance Imaging, Modified Dixon Method, and Magnetic Resonance Spectroscopy in Measuring Bone Marrow Fat

Directory of Open Access Journals (Sweden)

Wei Shen

2013-01-01

Full Text Available Introduction. An increasing number of studies are utilizing different magnetic resonance (MR methods to quantify bone marrow fat due to its potential role in osteoporosis. Our aim is to compare the measurements of bone marrow fat among T1-weighted magnetic resonance imaging (MRI, modified Dixon method (also called fat fraction MRI (FFMRI, and magnetic resonance spectroscopy (MRS. Methods. Contiguous MRI scans were acquired in 27 Caucasian postmenopausal women with a modified Dixon method (i.e., FFMRI. Bone marrow adipose tissue (BMAT of T1-weighted MRI and bone marrow fat fraction of the L3 vertebra and femoral necks were quantified using SliceOmatic and Matlab. MRS was also acquired at the L3 vertebra. Results. Correlation among the three MR methods measured bone marrow fat fraction and BMAT ranges from 0.78 to 0.88 in the L3 vertebra. Correlation between BMAT measured by T1-weighted MRI and bone marrow fat fraction measured by modified FFMRI is 0.86 in femoral necks. Conclusion. There are good correlations among T1-weighted MRI, FFMRI, and MRS for bone marrow fat quantification. The inhomogeneous distribution of bone marrow fat, the threshold segmentation of the T1-weighted MRI, and the ambiguity of the FFMRI may partially explain the difference among the three methods.

pp spin correlations at high p/sub T/

International Nuclear Information System (INIS)

Auer, I.P.; Colton, E.; Ditzler, W.R.

1980-01-01

New data are presented for measurements of the spin correlation in pp reactions with longitudinally polarized beam and target. Data were obtained at 11.75 GeV/c for both elastic scattering and for π + - and π - -production at high p/sub T/ in pp reactions at 11.75 GeV/c. A comparison is made with recent predictions of quark-parton models

Spin correlation in t anti t production from p anti p collisions at √s = 1.8 TeV

International Nuclear Information System (INIS)

Suyong Choi

2000-01-01

The Standard Model predicts that the lifetime of the top quark is shorter than the typical time scale at which hadronization process occurs, and the spin information at its production is preserved. Spin correlation of the t anti t system from p anti p collisions at the Tevatron is analyzed using 6 events in the dilepton channels collected using the D0 detector. Spin correlation factor of κ > minus 0.25 at 68% CL is obtained from the data

T1- Thresholds in Black Holes Increase Clinical-Radiological Correlation in Multiple Sclerosis Patients.

Science.gov (United States)

Thaler, Christian; Faizy, Tobias; Sedlacik, Jan; Holst, Brigitte; Stellmann, Jan-Patrick; Young, Kim Lea; Heesen, Christoph; Fiehler, Jens; Siemonsen, Susanne

2015-01-01

Magnetic Resonance Imaging (MRI) is an established tool in diagnosing and evaluating disease activity in Multiple Sclerosis (MS). While clinical-radiological correlations are limited in general, hypointense T1 lesions (also known as Black Holes (BH)) have shown some promising results. The definition of BHs is very heterogeneous and depends on subjective visual evaluation. We aimed to improve clinical-radiological correlations by defining BHs using T1 relaxation time (T1-RT) thresholds to achieve best possible correlation between BH lesion volume and clinical disability. 40 patients with mainly relapsing-remitting MS underwent MRI including 3-dimensional fluid attenuated inversion recovery (FLAIR), magnetization-prepared rapid gradient echo (MPRAGE) before and after Gadolinium (GD) injection and double inversion-contrast magnetization-prepared rapid gradient echo (MP2RAGE) sequences. BHs (BHvis) were marked by two raters on native T1-weighted (T1w)-MPRAGE, contrast-enhancing lesions (CE lesions) on T1w-MPRAGE after GD and FLAIR lesions (total-FLAIR lesions) were detected separately. BHvis and total-FLAIR lesion maps were registered to MP2RAGE images, and the mean T1-RT were calculated for all lesion ROIs. Mean T1 values of the cortex (CTX) were calculated for each patient. Subsequently, Spearman rank correlations between clinical scores (Expanded Disability Status Scale and Multiple Sclerosis Functional Composite) and lesion volume were determined for different T1-RT thresholds. Significant differences in T1-RT were obtained between all different lesion types with highest T1 values in visually marked BHs (BHvis: 1453.3±213.4 ms, total-FLAIR lesions: 1394.33±187.38 ms, CTX: 1305.6±35.8 ms; p1500 ms (Expanded Disability Status Scale vs. lesion volume: rBHvis = 0.442 and rtotal-FLAIR = 0.497, p<0.05; Multiple Sclerosis Functional Composite vs. lesion volume: rBHvis = -0.53 and rtotal-FLAIR = -0.627, p<0.05). Clinical-radiological correlations in MS patients are

Polarizable Density Embedding Coupled Cluster Method

DEFF Research Database (Denmark)

Hršak, Dalibor; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

2018-01-01

by an embedding potential consisting of a set of fragment densities obtained from calculations on isolated fragments with a quantum-chemistry method such as Hartree-Fock (HF) or Kohn-Sham density functional theory (KS-DFT) and dressed with a set of atom-centered anisotropic dipole-dipole polarizabilities...

T2 relaxation time analysis in patients with multiple sclerosis: correlation with magnetization transfer ratio

International Nuclear Information System (INIS)

Papanikolaou, Nickolas; Papadaki, Eufrosini; Karampekios, Spyros; Maris, Thomas; Prassopoulos, Panos; Gourtsoyiannis, Nicholas; Spilioti, Martha

2004-01-01

The aim of the current study was to perform T2 relaxation time measurements in multiple sclerosis (MS) patients and correlate them with magnetization transfer ratio (MTR) measurements, in order to investigate in more detail the various histopathological changes that occur in lesions and normal-appearing white matter (NAWM). A total number of 291 measurements of MTR and T2 relaxation times were performed in 13 MS patients and 10 age-matched healthy volunteers. Measurements concerned MS plaques (105), NAWM (80), and ''dirty'' white matter (DWM; 30), evenly divided between the MS patients, and normal white matter (NWM; 76) in the healthy volunteers. Biexponential T2 relaxation-time analysis was performed, and also possible linearity between MTR and mean T2 relaxation times was evaluated using linear regression analysis in all subgroups. Biexponential relaxation was more pronounced in ''black-hole'' lesions (16.6%) and homogeneous enhancing plaques (10%), whereas DWM, NAWM, and mildly hypointense lesions presented biexponential behavior with a lower frequency(6.6, 5, and 3.1%, respectively). Non-enhancing isointense lesions and normal white matter did not reveal any biexponentional behavior. Linear regression analysis between monoexponential T2 relaxation time and MTR measurements demonstrated excellent correlation for DWM(r=-0.78, p<0.0001), very good correlation for black-hole lesions(r=-0.71, p=0.002), good correlation for isointense lesions(r=-0.60, p=0.005), moderate correlation for mildly hypointense lesions(r=-0.34, p=0.007), and non-significant correlation for homogeneous enhancing plaques, NAWM, and NWM. Biexponential T2 relaxation-time behavior is seen in only very few lesions (mainly on plaques with high degree of demyelination and axonal loss). A strong correlation between MTR and monoexponential T2 values was found in regions where either inflammation or demyelination predominates; however, when both pathological conditions coexist, this linear

Thyroid dysfunction in human immunodeficiency virus-infected children and its correlation with CD4 + T lymphocyte count

Directory of Open Access Journals (Sweden)

Satyakumar Thongam

2015-01-01

Full Text Available Context: Thyroid dysfunction has been reported in human immunodeficiency virus (HIV-infected individuals including children. Some studies have reported that thyroid dysfunction may be a marker of severity or progression of HIV. Aims: The aim was to study thyroid function in HIV-infected children with and without highly active anti-retroviral therapy (HAART. Settings and Design: Cross-sectional study carried out at a teaching hospital with Anti-Retroviral Therapy Centre (Centre of Excellence of National AIDS Control Organization. Subjects and Methods: Thyroid stimulating hormone (TSH, total thyroxine (T4, and total tri-iodothyronine (T3 were analyzed in 60 pediatric HIV cases: 30 on HAART and 30 HAART naive. Correlation of T3, T4, and TSH with CD4 count was assessed. Statistical Analysis Used: Data reported as mean ± standard deviation and as the number of cases and percentages. Comparison between groups was done by independent sample t-test and χ2 -test. Spearman′s correlation coefficient is used to assess the association between thyroid dysfunction and CD4 count. Results: Thyroid function abnormality was seen in five out of 30 patients in both patients on HAART or without HAART therapy. Among patients on HAART, three had hypothyroidism, and two had biochemical feature of sick euthyroid syndrome. Among the HAART naive group, sub-clinical hypothyroisim was seen in four, and one had biochemical feature of sick euthyroid syndrome. None of the patients had clinical features of thyroid dysfunction. There is a highly significant correlation (P = 0.01 between TSH and CD4 count. Conclusions: Thyroid dysfunction is quite common among pediatric HIV cases. An inverse correlation is seen between TSH and CD4 count indicating trend for hypothyroidism as HIV disease progress.

Comparison of Immunoassay methods for T3, T4 and TSH

International Nuclear Information System (INIS)

Alonso Rodríguez, Celia A.

2016-01-01

Measurements of T3, T4 and TSH have been considered very important in the diagnosis and monitoring of thyroid diseases both overt and subclinical. These subclinical diseases are actively seeking for years, both in healthy patients and hospitalized for other illnesses; and in the population over 35 years, especially women, in health checkups. The active search for these diseases requires the use of rapid and reliable techniques; that can be developed massively, with good level of detectability and comparable. The overall objective is to present the evaluation of different immunoassay techniques with respect to the RIA and IRMA: ELISA, chemiluminescence, Amplified Chemiluminescence, electrochemiluminescence Immunofluorescence. Compare including automatic methods and analyze the cost and feasibility of them for laboratory immunoassay. ELISA colorimetric technique for dosing was comparable to RIA T4, not for T3. Chemiluminescence (AMERLITE) compared to dosing RIA and IRMA T4 to TSH proved to be valid for both. Amplified Chemiluminescence (Immulite) compared to IRMA for TSH was no significant difference. Electrochemiluminescence (Elecsys 2010) compared to T3 and T4 RIA and IRMA for TSH, no significant differences for T4 and TSH; but no variation to T3. Immunofluorescence (AIA-600) used to compare with RIA for T3 and T4, and TSH IRMA, no significant differences for the measured analytes. Benchmarking of automatic methods suggests that the most thrifty of trials is Immunofluorescence the AIA-600, regarding calibration and control, programming time, randomization and the ability to save the value of the fluorescence deferred calculations for tests without valid at the time of realizing calibration. Analyzing the cost and feasibility of these methods for laboratory immunoassay, we must consider that their characteristics electrochemiluminescence is the fastest, but its price is prohibitive for our health systems. The AIA-600 appears to be the method of choice for its

Nonlinear realizations, the orbit method and Kohn's theorem

OpenAIRE

Andrzejewski, K.; Gonera, J.; Kosinski, P.

2012-01-01

The orbit method is used to describe the centre of mass motion of the system of particles with fixed charge to mass ratio moving in homogeneous magnetic field and confined by harmonic potential. The nonlinear action of symmetry group on phase space is identified and compared with the one obtained with the help of Eisenhart lift.

An efficient Korringa-Kohn-Rostoker method for ''complex'' lattices

International Nuclear Information System (INIS)

Yussouff, M.; Zeller, R.

1980-10-01

We present a modification of the exact KKR-band structure method which uses (a) a new energy expansion for structure constants and (b) only the reciprocal lattice summation. It is quite efficient and particularly useful for 'complex' lattices. The band structure of hexagonal-close-packed Beryllium at symmetry points is presented as an example of this method. (author)

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

Science.gov (United States)

Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

2017-12-01

The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.

Science.gov (United States)

Ren, Xinguo; Tkatchenko, Alexandre; Rinke, Patrick; Scheffler, Matthias

2011-04-15

The random-phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange (EX) energy, represents the state-of-the-art exchange-correlation functional within density-functional theory. However, the standard RPA practice--evaluating both the EX and the RPA correlation energies using Kohn-Sham (KS) orbitals from local or semilocal exchange-correlation functionals--leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior can be corrected by adding a "single excitation" contribution, so far not included in the standard RPA scheme. A similar improvement can also be achieved by replacing the non-self-consistent EX total energy by the corresponding self-consistent Hartree-Fock total energy, while retaining the RPA correlation energy evaluated using KS orbitals. Both schemes achieve chemical accuracy for a standard benchmark set of noncovalent intermolecular interactions.

A new quantum statistical evaluation method for time correlation functions

International Nuclear Information System (INIS)

Loss, D.; Schoeller, H.

1989-01-01

Considering a system of N identical interacting particles, which obey Fermi-Dirac or Bose-Einstein statistics, the authors derive new formulas for correlation functions of the type C(t) = i= 1 N A i (t) Σ j=1 N B j > (where B j is diagonal in the free-particle states) in the thermodynamic limit. Thereby they apply and extend a superoperator formalism, recently developed for the derivation of long-time tails in semiclassical systems. As an illustrative application, the Boltzmann equation value of the time-integrated correlation function C(t) is derived in a straight-forward manner. Due to exchange effects, the obtained t-matrix and the resulting scattering cross section, which occurs in the Boltzmann collision operator, are now functionals of the Fermi-Dirac or Bose-Einstein distribution

Importance of finite-temperature exchange correlation for warm dense matter calculations.

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Karasiev, Valentin V; Calderín, Lázaro; Trickey, S B

2016-06-01

The effects of an explicit temperature dependence in the exchange correlation (XC) free-energy functional upon calculated properties of matter in the warm dense regime are investigated. The comparison is between the Karasiev-Sjostrom-Dufty-Trickey (KSDT) finite-temperature local-density approximation (TLDA) XC functional [Karasiev et al., Phys. Rev. Lett. 112, 076403 (2014)PRLTAO0031-900710.1103/PhysRevLett.112.076403] parametrized from restricted path-integral Monte Carlo data on the homogeneous electron gas (HEG) and the conventional Monte Carlo parametrization ground-state LDA XC [Perdew-Zunger (PZ)] functional evaluated with T-dependent densities. Both Kohn-Sham (KS) and orbital-free density-functional theories are used, depending upon computational resource demands. Compared to the PZ functional, the KSDT functional generally lowers the dc electrical conductivity of low-density Al, yielding improved agreement with experiment. The greatest lowering is about 15% for T=15 kK. Correspondingly, the KS band structure of low-density fcc Al from the KSDT functional exhibits a clear increase in interband separation above the Fermi level compared to the PZ bands. In some density-temperature regimes, the deuterium equations of state obtained from the two XC functionals exhibit pressure differences as large as 4% and a 6% range of differences. However, the hydrogen principal Hugoniot is insensitive to the explicit XC T dependence because of cancellation between the energy and pressure-volume work difference terms in the Rankine-Hugoniot equation. Finally, the temperature at which the HEG becomes unstable is T≥7200 K for the T-dependent XC, a result that the ground-state XC underestimates by about 1000 K.

The use of perturbation theory in density-functional theory

International Nuclear Information System (INIS)

Goerling, A.

1996-01-01

Perturbation theory with respect to the electron-electron interaction leads to expressions for the exchange and correlation energies and potentials in terms of Kohn-Sham orbitals and Kohn-Sham eigenvalues. An exact open-quote exchange-only close-quote procedure for solids is introduced. Results for several semiconductors are presented. Perturbation theory expansions for the hardness of molecules and the bad gap of solids are given. Density-functional exchange and correlation energies for excited states are defined and a perturbation theory based Kohn-Sham formalism to treat excited states within density-functional theory is introduced

The Correlation of Cardiac and Hepatic Hemosiderosis as Measured by T2*MRI Technique with Ferritin Levels and Hemochromatosis Gene Mutations in Iranian Patients with Beta Thalassemia Major

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Mohammad Soleiman Soltanpour

2018-01-01

Full Text Available Objectives: Organ-specific hemosiderosis and iron overload complications are more serious and more frequent in some patients with beta thalassemia major (BTM compared with others. We investigated whether coinheritance of HFE H63D or C282Y gene mutations in patients with BTM contributes to the phenotypic variation of iron overload complications and assessed the correlation of cardiac and hepatic hemosiderosis with plasma ferritin levels. Methods: We studied 60 patients with BTM with a mean age of 17.5±9.1 years from the Northwest of Iran. HFE gene mutations were analyzed using the polymerase chain reaction-restriction fragment length polymorphism method. Cardiac and hepatic hemosiderosis was assessed using T2*magnetic resonance imaging (MRI. Ferritin levels were measured using the enzyme immunoassay method. Results: Ferritin levels showed a strong inverse correlation with hepatic T2*MRI values (r = -0.631, p = 0.001 but a poor correlation with cardiac T2*MRI values (r = -0.297, p = 0.044. The correlation between cardiac T2*MRI values and hepatic T2*MRI values was poor and insignificant (r = 0.287, p = 0.058. Genotype and allele distribution of HFE H63D and C282Y mutation did not differ significantly between patients with and without hepatic or cardiac hemosiderosis (p > 0.050. However, carriers of HFE 63D allele had significantly higher ferritin levels compared with non-carriers (1 903±993 vs. 992±683, p < 0.001. Conclusions: Cardiac T2*MRI values showed a poor correlation with hepatic T2*MRI values and ferritin levels. Accurate assessment of cardiac iron overload in patients with BTM can only be done using the T2*MRI technique. Additionally, HFE H63D is a significant determinant factor for elevated ferritin levels in BTM patients.

T-method duct design. Part 3

International Nuclear Information System (INIS)

Tsal, R.J.; Behls, H.F.; Mangel, R.

1990-01-01

This paper introduces a new method for simulating HVAC duct systems, called T-method. The desirability of simulation appears in many HVAC problems, such as determining system operating efficiency, system retrofitting, nuclear plant normal/emergency conditions, fire/smoke control systems, fans operating in parallel, pressure balancing after system modification, and noise generated by dampers. T-method is capable of simulating these problems. This paper includes problem definition, a theoretical approach, calculation procedures, and many examples

Exact Time-Dependent Exchange-Correlation Potential in Electron Scattering Processes

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Suzuki, Yasumitsu; Lacombe, Lionel; Watanabe, Kazuyuki; Maitra, Neepa T.

2017-12-01

We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are completely missed by adiabatic approximations that, consequently, significantly underestimate the scattering probability. A recently proposed nonadiabatic approximation is shown to correctly capture the approach of the electron to the target when the initial Kohn-Sham state is chosen judiciously, and it is more accurate than standard adiabatic functionals but ultimately fails to accurately capture reflection. These results may explain the underestimation of scattering probabilities in some recent studies on molecules and surfaces.

Comparison among T1-weighted magnetic resonance imaging, modified dixon method, and magnetic resonance spectroscopy in measuring bone marrow fat.

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Shen, Wei; Gong, Xiuqun; Weiss, Jessica; Jin, Ye

2013-01-01

An increasing number of studies are utilizing different magnetic resonance (MR) methods to quantify bone marrow fat due to its potential role in osteoporosis. Our aim is to compare the measurements of bone marrow fat among T1-weighted magnetic resonance imaging (MRI), modified Dixon method (also called fat fraction MRI (FFMRI)), and magnetic resonance spectroscopy (MRS). Contiguous MRI scans were acquired in 27 Caucasian postmenopausal women with a modified Dixon method (i.e., FFMRI). Bone marrow adipose tissue (BMAT) of T1-weighted MRI and bone marrow fat fraction of the L3 vertebra and femoral necks were quantified using SliceOmatic and Matlab. MRS was also acquired at the L3 vertebra. Correlation among the three MR methods measured bone marrow fat fraction and BMAT ranges from 0.78 to 0.88 (P BMAT measured by T1-weighted MRI and bone marrow fat fraction measured by modified FFMRI is 0.86 (P < 0.001) in femoral necks. There are good correlations among T1-weighted MRI, FFMRI, and MRS for bone marrow fat quantification. The inhomogeneous distribution of bone marrow fat, the threshold segmentation of the T1-weighted MRI, and the ambiguity of the FFMRI may partially explain the difference among the three methods.

Isothermal-isobaric Nose-Hoover method application: correlation length and disclinations per particle

International Nuclear Information System (INIS)

Morales, J.J.; Nuevo, J.M.; Rull, L.F.

1987-01-01

The new isothermic-isobaric MD(T,p,N) method of Nose and Hoover is applied in Molecular Dynamics simulations to both liquid and solid near the phase transition. We tested for an appropriate value of the isobaric friction coefficient before calculating the correlation length in the liquid and the disclinations per particle in solid on a big system of 2304 particles. The results are compared with those obtained by traditional MD simulation (E,V,N). (author)

Early Articular Cartilage MRI T2 Changes After Anterior Cruciate Ligament Reconstruction Correlate With Later Changes in T2 and Cartilage Thickness

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Williams, Ashley; Winalski, Carl S.; Chu, Constance R.

2018-01-01

Anterior cruciate ligament (ACL) injury is a known risk factor for future development of osteoarthritis (OA). This human clinical study seeks to determine if early changes to cartilage MRI T2 maps between baseline and 6 months following ACL reconstruction (ACLR) are associated with changes to cartilage T2 and cartilage thickness between baseline and 2 years after ACLR. Changes to T2 texture metrics and T2 mean values in medial knee cartilage of 17 human subjects 6 months after ACLR were compared to 2-year changes in T2 and in cartilage thickness of the same areas. T2 texture and mean assessments were also compared to that of 11 uninjured controls. In ACLR subjects, six-month changes in mean T2 correlated to 2-year changes in mean T2 (R = 0.80, p = 0.0001), and 6-month changes to T2 texture metrics, but not T2 mean, correlated with 2-year changes in medial femoral cartilage thickness in 9 of the 20 texture features assessed (R = 0.48–0.72, p ≤ 0.05). Both mean T2 and texture differed (p evaluation of T2 map and textural changes may provide early warning of cartilage at risk for progressive degeneration after ACL injury and reconstruction. PMID:27381512

Image correlation method for DNA sequence alignment.

Science.gov (United States)

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.

Numerical determination of elastic positron- and electron-atom scattering phaseshifts

International Nuclear Information System (INIS)

Page, B.A.P.

1976-01-01

Numerical investigations of both the positron- and electron-hydrogen systems in the elastic scattering energy region are presented. For the positron-hydrogen system, modifications of the Kohn variational method are used in which the quantities etasub(v) and etasub(Q) are related to the trial wavefunction PSIsub(t) through integral expressions using approximations to the target wavefunction psi. The quantities etasub(v) and etasub(Q) become the Kohn elastic phaseshifts when the exact target wavefunction is used. From the results obtained for the positron-hydrogen system it is conjectured that if the values of either etasub(v) or etasub(Q) display a local maximum when all the nonlinear parameters of PSIsub(t) are varied, then this local maximum value is a good approximation to the Kohn elastic phaseshifts that would be obtained by replacing the approximate psi with the exact psi in the particular PSIsub(t) used in the calculations. Application of this procedure to the positron-helium elastic scattering system is given using Hylleraas-type approximations to the helium ground-state wavefunction. Both the positron- and electron-hydrogen systems are analysed in the elastic scattering energy region using a modified optical potential method. The results suggest that the local maximum value of the modified optical potential phaseshift when all the nonlinear parameters of PSIsub(t) are varied, is reasonably close to the normal optical potential phaseshift obtained when the exact psi is used. (author)

Extremely correlated Fermi liquid theory of the t-J model in 2 dimensions: low energy properties

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Shastry, B. Sriram; Mai, Peizhi

2018-01-01

Low energy properties of the metallic state of the two-dimensional t-J model are presented for second neighbor hopping with hole-doping (t\\prime ≤slant 0) and electron-doping (t\\prime > 0), with various superexchange energy J. We use a closed set of equations for the Greens functions obtained from the extremely correlated Fermi liquid theory. These equations reproduce the known low energies features of the large U Hubbard model in infinite dimensions. The density and temperature dependent quasiparticle weight, decay rate and the peak spectral heights over the Brillouin zone are calculated. We also calculate the resistivity, Hall conductivity, Hall number and cotangent Hall angle. The spectral features display high thermal sensitivity at modest T for density n≳ 0.8, implying a suppression of the effective Fermi-liquid temperature by two orders of magnitude relative to the bare bandwidth. The cotangent Hall angle exhibits a T 2 behavior at low T, followed by an interesting kink at higher T. The Hall number exhibits strong renormalization due to correlations. Flipping the sign of t\\prime changes the curvature of the resistivity versus T curves between convex and concave. Our results provide a natural route for understanding the observed difference in the temperature dependent resistivity of strongly correlated electron-doped and hole-doped matter.

T-cell responses targeting HIV Nef uniquely correlate with infected cell frequencies after long-term antiretroviral therapy.

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Allison S Thomas

2017-09-01

Full Text Available HIV-specific CD8+ T-cell responses limit viral replication in untreated infection. After the initiation of antiretroviral therapy (ART, these responses decay and the infected cell population that remains is commonly considered to be invisible to T-cells. We hypothesized that HIV antigen recognition may persist in ART-treated individuals due to low-level or episodic protein expression. We posited that if persistent recognition were occurring it would be preferentially directed against the early HIV gene products Nef, Tat, and Rev as compared to late gene products, such as Gag, Pol, and Env, which have higher barriers to expression. Using a primary cell model of latency, we observed that a Nef-specific CD8+ T-cell clone exhibited low-level recognition of infected cells prior to reactivation and robust recognition shortly thereafter. A Gag-specific CD8+ T-cell clone failed to recognized infected cells under these conditions, corresponding with a lack of detectable Gag expression. We measured HIV-specific T-cell responses in 96 individuals who had been suppressed on ART for a median of 7 years, and observed a significant, direct correlation between cell-associated HIV DNA levels and magnitudes of IFN-γ-producing Nef/Tat/Rev-specific T-cell responses. This correlation was confirmed in an independent cohort (n = 18. Correlations were not detected between measures of HIV persistence and T-cell responses to other HIV antigens. The correlation with Nef/Tat/Rev-specific T-cells was attributable to Nef-specific responses, the breadth of which also correlated with HIV DNA levels. These results suggest that ongoing Nef expression in ART-treated individuals drives preferential maintenance and/or expansion of T-cells reactive to this protein, implying sensing of infected cells by the immune system. The direct correlation, however, suggests that recognition does not result in efficient elimination of infected cells. These results raise the possibility that

An investigation about correlations of the levels of sex hormones with lipid profile, malondialdehyde, superoxide dismutase and T lymphocyte subpopulations

International Nuclear Information System (INIS)

Wu Saizhu; Tan Jiayu; Wu Yingxing; Sun Fei; Rong Zhiyi; Zhou Zhongjiang

2004-01-01

Objective: To investigate the correlations of the levels of sex hormones [follicle stimulating hormone (FSH), luteinizing hormone (LH) and prolactin (PRL)] and lipid profile, malondialdehyde (MDA), superoxide dismutase (SOD) and T lymphocyte subpopulations. Methods: Through epidemiological investigations in our country, the levels of sex hormones were measured by radio-immunological methods; lipid profile and apolipoprotein by automatic biochemistry analyses; T cell subsets by flow cytometry; and the MDA was evaluated by the thiobarbituric acid (TBA) test and SOD by the nitrite method modified by Oyanagui, respectively using spectrophotometry. Results: In the study women, the concentrations of serum FSH, LH increased significantly after menopause; PRL increased after menopause; compared with the control group in the study population, 17β-estradiol (E 2 ) and progesterone (P) in postmenopausal group reduced obviously, 17β-E 2 /P reduced significantly after menopause. Testosterone (T) increased significantly after menopause, but not did free testosterone (FT) . 17β-E 2 , P and the ratio of 17β-E 2 /P were negatively correlated with age, respectively by bivariate correlation analysis, and a positive relation between T and age was observed. After the age of 70 years, the level of total cholesterol (TC) increased obviously, so did that of triglyceride (TG) after menopause; high density lipoprotein cholesterol (HDL-C) decreased after menopause, but low density lipoprotein cholesterol (LDL-C) increased after 70, the ratios of HDL-C/TC and HDL-C/LDL-C all reduced after menopause; ApoA-I decreased after 70, but ApoB increased significantly after menopause, correspondingly, the ratio of ApoA-I/ApoB declined obviously. CD3 + and CD4 + didn't change until 60, but reduced after 60. Compared with that in the control group, CD8 + remained unchanged, CD4 + /CD8 + reduced greatly with aging, and both CD4 + and CD8 + presented a negative correlation with aging. The serum MDA

Measles IgG antibody index correlates with T2 lesion load on MRI in patients with early multiple sclerosis.

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Berit Rosche

Full Text Available BACKGROUND: B cells and humoral immune responses play an important role in the pathogenesis and diagnosis of multiple sclerosis (MS. A characteristic finding in patients with MS is a polyspecific intrathecal B cell response against neurotropic viruses, specifically against measles virus, rubella virus, and varicella zoster virus, also known as an MRZ reaction (MRZR. Here, we correlated from the routine clinical diagnostics individual IgG antibody indices (AIs of MRZR with magnetic resonance imaging (MRI findings in patients with first MS diagnosis. METHODS/RESULTS: MRZR was determined in 68 patients with a clinically isolated syndrome (CIS or early relapsing-remitting MS (RRMS. Absolute AI values for measles virus, rubella virus, and varicella zoster virus were correlated with T2 lesion load and gadolinium enhancing lesions on cerebral MRI (cMRI and cMRI combined with spinal MRI (sMRI. Measles virus AI correlated significantly with T2 lesion load on cMRI (p = 0.0312, Mann-Whitney U test and the sum of lesions on cMRI and sMRI (p = 0.0413. Varicella zoster virus AI also showed a correlation with T2 lesion load on cMRI but did not reach statistical significance (p = 0.2893. CONCLUSION: The results confirm MRZR as part of the polyspecific immune reaction in MS with possible prognostic impact on MRI and clinical parameters. Furthermore, the data indicate that intrathecal measles virus IgG production correlates with disease activity on cMRI and sMRI in patients with early MS.

3T deep gray matter T2 hypointensity correlates with disability over time in stable relapsing-remitting multiple sclerosis: a 3-year pilot study.

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Zhang, Y; Metz, L M; Yong, V W; Mitchell, J R

2010-10-15

Abnormally decreased deep gray matter (GM) signal intensity on T2-weighted MRI (T2 hypointensity) is associated with brain atrophy and disability progression in patients with multiple sclerosis (MS) and is believed to represent excessive iron deposition. We investigated the time course of deep GM T2 hypointensity and its relationship with disability at 3T in 8 stable relapsing-remitting (RR) MS patients treated with minocycline over 3years. MRI and disability measurements were compared at baseline, 6, 12, 24, and 36months. Grand mean deep GM T2 hypointensity was negatively correlated with EDSS over time (r=-0.94, P=0.02). This correlation was strongest in the head of caudate (r=-0.95, P=0.01) and putamen (r=-0.89, P=0.04). Additionally, baseline grand mean deep GM T2 hypointensity appears to predict third year EDSS (r=-0.72, P=0.04). These results suggest that iron associated deep GM injury correlates with patient disability in stable RRMS. Measurements of deep GM T2 hypointensity at high field MRI may prove to be useful in monitoring individuals with MS. Further studies are required to confirm these results in a large sample and to determine if T2 hypointensity changes in clinically active MS patients. Copyright 2010 Elsevier B.V. All rights reserved.

Signatures of T cells as correlates of immunity to Francisella tularensis.

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Kjell Eneslätt

Full Text Available Tularemia or vaccination with the live vaccine strain (LVS of Francisella tularensis confers long-lived cell-mediated immunity. We hypothesized that this immunity depends on polyfunctional memory T cells, i.e., CD4(+ and/or CD8(+ T cells with the capability to simultaneously express several functional markers. Multiparametric flow cytometry, measurement of secreted cytokines, and analysis of lymphocyte proliferation were used to characterize in vitro recall responses of peripheral blood mononuclear cells (PBMC to killed F. tularensis antigens from the LVS or Schu S4 strains. PBMC responses were compared between individuals who had contracted tularemia, had been vaccinated, or had not been exposed to F. tularensis (naïve. Significant differences were detected between either of the immune donor groups and naïve individuals for secreted levels of IL-5, IL-6, IL-10, IL-12, IL-13, IFN-γ, MCP-1, and MIP-1β. Expression of IFN-γ, MIP-1β, and CD107a by CD4(+CD45RO(+ or CD8(+CD45RO(+ T cells correlated to antigen concentrations. In particular, IFN-γ and MIP-1β strongly discriminated between immune and naïve individuals. Only one cytokine, IL-6, discriminated between the two groups of immune individuals. Notably, IL-2- or TNF-α-secretion was low. Our results identify functional signatures of T cells that may serve as correlates of immunity and protection against F. tularensis.

Directly patching high-level exchange-correlation potential based on fully determined optimized effective potentials

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Huang, Chen; Chi, Yu-Chieh

2017-12-01

The key element in Kohn-Sham (KS) density functional theory is the exchange-correlation (XC) potential. We recently proposed the exchange-correlation potential patching (XCPP) method with the aim of directly constructing high-level XC potential in a large system by patching the locally computed, high-level XC potentials throughout the system. In this work, we investigate the patching of the exact exchange (EXX) and the random phase approximation (RPA) correlation potentials. A major challenge of XCPP is that a cluster's XC potential, obtained by solving the optimized effective potential equation, is only determined up to an unknown constant. Without fully determining the clusters' XC potentials, the patched system's XC potential is "uneven" in the real space and may cause non-physical results. Here, we developed a simple method to determine this unknown constant. The performance of XCPP-RPA is investigated on three one-dimensional systems: H20, H10Li8, and the stretching of the H19-H bond. We investigated two definitions of EXX: (i) the definition based on the adiabatic connection and fluctuation dissipation theorem (ACFDT) and (ii) the Hartree-Fock (HF) definition. With ACFDT-type EXX, effective error cancellations were observed between the patched EXX and the patched RPA correlation potentials. Such error cancellations were absent for the HF-type EXX, which was attributed to the fact that for systems with fractional occupation numbers, the integral of the HF-type EXX hole is not -1. The KS spectra and band gaps from XCPP agree reasonably well with the benchmarks as we make the clusters large.

A comparison of confidence interval methods for the intraclass correlation coefficient in community-based cluster randomization trials with a binary outcome.

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Braschel, Melissa C; Svec, Ivana; Darlington, Gerarda A; Donner, Allan

2016-04-01

Many investigators rely on previously published point estimates of the intraclass correlation coefficient rather than on their associated confidence intervals to determine the required size of a newly planned cluster randomized trial. Although confidence interval methods for the intraclass correlation coefficient that can be applied to community-based trials have been developed for a continuous outcome variable, fewer methods exist for a binary outcome variable. The aim of this study is to evaluate confidence interval methods for the intraclass correlation coefficient applied to binary outcomes in community intervention trials enrolling a small number of large clusters. Existing methods for confidence interval construction are examined and compared to a new ad hoc approach based on dividing clusters into a large number of smaller sub-clusters and subsequently applying existing methods to the resulting data. Monte Carlo simulation is used to assess the width and coverage of confidence intervals for the intraclass correlation coefficient based on Smith's large sample approximation of the standard error of the one-way analysis of variance estimator, an inverted modified Wald test for the Fleiss-Cuzick estimator, and intervals constructed using a bootstrap-t applied to a variance-stabilizing transformation of the intraclass correlation coefficient estimate. In addition, a new approach is applied in which clusters are randomly divided into a large number of smaller sub-clusters with the same methods applied to these data (with the exception of the bootstrap-t interval, which assumes large cluster sizes). These methods are also applied to a cluster randomized trial on adolescent tobacco use for illustration. When applied to a binary outcome variable in a small number of large clusters, existing confidence interval methods for the intraclass correlation coefficient provide poor coverage. However, confidence intervals constructed using the new approach combined with Smith

Density-functional theory for ensembles of fractionally occupied states. II. Application to the He atom

International Nuclear Information System (INIS)

Oliveira, L.N.; Gross, E.K.U.; Kohn, W.

1988-01-01

The two density-functional methods of calculating excitation energies proposed in the preceding paper, combined with the recently formulated quasi-local-density approximation for the equiensemble exchange-correlation energy functional [W. Kohn, Phys. Rev. A 34, 737 (1986)], are applied to the He atom. Although the splittings between nearly degenerate levels with different angular momenta are badly overestimated, in both approaches the averages over angular momentum and spin of the experimental excitation energies measured from the ionization threshold are reproduced within a few percent. The computed self-consistent ensemble-averaged densities and the Kohn-Sham potentials associated with them are discussed

Correlation between saliva IgA level and T cell CD4+ in HIV/AIDS patients

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Irna Sufiawati

2007-07-01

Full Text Available Background: HIV infection appears to have direct effects on oral mucosal immunity, cellular and humoral. Antibody secretion, especially salivary immunoglobulin A (IgA, is a useful indicator of mucosal immune function. This immune system component is recognized as an important first-line of defence against pathogens which colonize and invade mucosal surfaces in the oral cavity. Objectives: The purpose of this study was to investigate salivary IgA levels and to determine its correlation with CD4+ T-cell counts among HIV-infected patients in Pokdisus AIDS Cipto Mangunkusomo Hospital Jakarta. Methods: The design study was using a cross-sectional study. Whole paraffin-wax-stimulated saliva was collected from 103 HIV-infected patients and 30 healthy individuals. Saliva was collected using the spitting method. Salivary IgA levels were determined by the immunoturbidimetry method using the Behring Turbitimer Analyser. CD4+ T-cell counts were analyzed by flow cytometry. Results: Salivary IgA levels were 141.55 ± 83.23 (HIV group and 97.24 ± 38.25 (healthy individuals. The Mann-Whitney U test showed salivary IgA levels were significantly higher in HIV/AIDS subjects compared with healthy individuals (p0.1. Conclusion: This study indicates that total salivary IgA levels were significantly higher in the HIV-infected patients compared to control, and salivary IgA level seems not to be related significantly to CD4+ T-cell counts.

Finite element formulation for a digital image correlation method

International Nuclear Information System (INIS)

Sun Yaofeng; Pang, John H. L.; Wong, Chee Khuen; Su Fei

2005-01-01

A finite element formulation for a digital image correlation method is presented that will determine directly the complete, two-dimensional displacement field during the image correlation process on digital images. The entire interested image area is discretized into finite elements that are involved in the common image correlation process by use of our algorithms. This image correlation method with finite element formulation has an advantage over subset-based image correlation methods because it satisfies the requirements of displacement continuity and derivative continuity among elements on images. Numerical studies and a real experiment are used to verify the proposed formulation. Results have shown that the image correlation with the finite element formulation is computationally efficient, accurate, and robust

Comparison and combination of "direct" and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories

Science.gov (United States)

Guo, Yang; Becker, Ute; Neese, Frank

2018-03-01

Local correlation theories have been developed in two main flavors: (1) "direct" local correlation methods apply local approximation to the canonical equations and (2) fragment based methods reconstruct the correlation energy from a series of smaller calculations on subsystems. The present work serves two purposes. First, we investigate the relative efficiencies of the two approaches using the domain-based local pair natural orbital (DLPNO) approach as the "direct" method and the cluster in molecule (CIM) approach as the fragment based approach. Both approaches are applied in conjunction with second-order many-body perturbation theory (MP2) as well as coupled-cluster theory with single-, double- and perturbative triple excitations [CCSD(T)]. Second, we have investigated the possible merits of combining the two approaches by performing CIM calculations with DLPNO methods serving as the method of choice for performing the subsystem calculations. Our cluster-in-molecule approach is closely related to but slightly deviates from approaches in the literature since we have avoided real space cutoffs. Moreover, the neglected distant pair correlations in the previous CIM approach are considered approximately. Six very large molecules (503-2380 atoms) were studied. At both MP2 and CCSD(T) levels of theory, the CIM and DLPNO methods show similar efficiency. However, DLPNO methods are more accurate for 3-dimensional systems. While we have found only little incentive for the combination of CIM with DLPNO-MP2, the situation is different for CIM-DLPNO-CCSD(T). This combination is attractive because (1) the better parallelization opportunities offered by CIM; (2) the methodology is less memory intensive than the genuine DLPNO-CCSD(T) method and, hence, allows for large calculations on more modest hardware; and (3) the methodology is applicable and efficient in the frequently met cases, where the largest subsystem calculation is too large for the canonical CCSD(T) method.

Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials

Energy Technology Data Exchange (ETDEWEB)

Verma, Prakash; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu [Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States)

2016-07-21

Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energy corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.

Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials.

Science.gov (United States)

Verma, Prakash; Bartlett, Rodney J

2016-07-21

Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energy corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.

Strong correlation between Jc(T, H||c) and Jc(77 K, 3 T||c) in Zr-added (Gd, Y)BaCuO coated conductors at temperatures from 77 down to 20 K and fields up to 9 T

International Nuclear Information System (INIS)

Xu, A; Delgado, L; Heydari Gharahcheshmeh, M; Khatri, N; Liu, Y; Selvamanickam, V

2015-01-01

We have conducted a critical current density J c (T, H) study over a wide temperature T from 77 down to 20 K and a magnetic field H up to 9 T on more than 50 ∼ 0.9 μm-thick REBa 2 Cu 3 O 7−δ (RE = rare earth) thin films containing different concentrations of BaZrO 3 (BZO). We found that, independent of the composition, there is a linear correlation between J c (77 K, 3 T||c) and J c (T, H||c) at T down to 20 K and H up to 9 T. Moreover, J c (77 K, 3 T||c) is also linearly correlated to J c (T, H||ab) below 40 K. We ascribed this linear correlation to the dominant pinning source of BZO nanorods, which act as a strong correlated pinning at T above ∼30 K and provide weak uncorrelated point pins at lower temperatures. Our result emphasizes that J c (77 K, 3 T||c) is a key metric for metal-organic chemical vapor deposited REBa 2 Cu 3 O 7−δ coated conductors. (fast track communication)

Environmental Chemistry Methods (ECM) Index - T

Science.gov (United States)

Laboratories use testing methods to identify pesticides in water and soil. Environmental chemistry methods test soil and water samples to determine the fate of pesticides in the environment. Find methods for chemicals with T as the first character.

Isotope correlations for safeguards surveillance and accountancy methods

International Nuclear Information System (INIS)

Persiani, P.J.; Kalimullah.

1982-01-01

Isotope correlations corroborated by experiments, coupled with measurement methods for nuclear material in the fuel cycle have the potential as a safeguards surveillance and accountancy system. The ICT allows the verification of: fabricator's uranium and plutonium content specifications, shipper/receiver differences between fabricator output and reactor input, reactor plant inventory changes, reprocessing batch specifications and shipper/receiver differences between reactor output and reprocessing plant input. The investigation indicates that there exist predictable functional relationships (i.e. correlations) between isotopic concentrations over a range of burnup. Several cross-correlations serve to establish the initial fuel assembly-averaged compositions. The selection of the more effective correlations will depend not only on the level of reliability of ICT for verification, but also on the capability, accuracy and difficulty of developing measurement methods. The propagation of measurement errors through the correlations have been examined to identify the sensitivity of the isotope correlations to measurement errors, and to establish criteria for measurement accuracy in the development and selection of measurement methods. 6 figures, 3 tables

Registration of FA and T1-weighted MRI data of healthy human brain based on template matching and normalized cross-correlation.

Science.gov (United States)

Malinsky, Milos; Peter, Roman; Hodneland, Erlend; Lundervold, Astri J; Lundervold, Arvid; Jan, Jiri

2013-08-01

In this work, we propose a new approach for three-dimensional registration of MR fractional anisotropy images with T1-weighted anatomy images of human brain. From the clinical point of view, this accurate coregistration allows precise detection of nerve fibers that is essential in neuroscience. A template matching algorithm combined with normalized cross-correlation was used for this registration task. To show the suitability of the proposed method, it was compared with the normalized mutual information-based B-spline registration provided by the Elastix software library, considered a reference method. We also propose a general framework for the evaluation of robustness and reliability of both registration methods. Both registration methods were tested by four evaluation criteria on a dataset consisting of 74 healthy subjects. The template matching algorithm has shown more reliable results than the reference method in registration of the MR fractional anisotropy and T1 anatomy image data. Significant differences were observed in the regions splenium of corpus callosum and genu of corpus callosum, considered very important areas of brain connectivity. We demonstrate that, in this registration task, the currently used mutual information-based parametric registration can be replaced by more accurate local template matching utilizing the normalized cross-correlation similarity measure.

On the measurment of specific energy of coals by means of 12C determination using a correlation method

International Nuclear Information System (INIS)

Cywicka-Jakiel, T.; Bogacz, J.; Czubek, J.A.; Dabrowski, J.M.; Loskiewicz, J.; Zazula, J.M.

1982-01-01

The most important industrial property of coal is its gross specific energy (combustion heat). It depends mainly on carbon concentration in coal. We propose to measure the carbon or more precisely, its 12 C content using the (n,n'γ) reaction in which 4.43 MeV gamma rays are emitted. We are using the correlation technique which can be used in high background measurements. The idea of correlation type measurement necessitates the existence of a reaction chain with primary and secondary radiations emitted and registered. By measuring the correlation or covariance function PHI we can obtain a measure of the number of excited 12 C nuclei i.e. a value which is connected to the carbon concentration. The dependence of PHI/t ratio (t being the sampling interval time) on carbon concentration shows a clear increase of the PHI/t value with carbon content. The relative standard deviations for different points vary from 1.3 to 4.4%. The preliminary results presented show that with improved experimental techniques this method can find application in industrial coal cobustion heat measurements. (author)

Analysis method of high-order collective-flow correlations based on the concept of correlative degree

International Nuclear Information System (INIS)

Zhang Weigang

2000-01-01

Based on the concept of correlative degree, a new method of high-order collective-flow measurement is constructed, with which azimuthal correlations, correlations of final state transverse momentum magnitude and transverse correlations can be inspected respectively. Using the new method the contributions of the azimuthal correlations of particles distribution and the correlations of transverse momentum magnitude of final state particles to high-order collective-flow correlations are analyzed respectively with 4π experimental events for 1.2 A GeV Ar + BaI 2 collisions at the Bevalac stream chamber. Comparing with the correlations of transverse momentum magnitude, the azimuthal correlations of final state particles distribution dominate high-order collective-flow correlations in experimental samples. The contributions of correlations of transverse momentum magnitude of final state particles not only enhance the strength of the high-order correlations of particle group, but also provide important information for the measurement of the collectivity of collective flow within the more constraint district

Development and characterization of radioimmunoassay methods for the measurement of iodothyronines (T4, T3 and rT3)

International Nuclear Information System (INIS)

Russo, E.M.K.; Vieira, J.G.H.; Barros Maciel, R.M. de; Fonseca, R.M.G.

1982-01-01

The experience acquired in the development of radioimmunoassay for T 4 , T 3 and rT 3 in unextrated serum is described. Antisera were produced in rabbits using iodothyronines conjugated to bovine serum albumin: the antisera selected provided the development of sensitive and specific radioassay methods. Stable high activity T 3 , T 4 and rT 3 tracers were prepared by iodination of 3,5 T 2 , T 3 and 3,3' T 2 by the chloramine-T method, and purified by column chromatography on Sephadex G25. Binding of those iodothyronines to endogenous serum proteins was blocked by including 8-aniline-1-naphtalene sulphonic acid (ANSA) in the T 4 and T 3 assays and thymerosal in the rT 3 assay. Normal values were defined in 46 healthy euthyroid adults of both sexes: T 4 = 7,1 +- 1,3μg/dl; T 3 = 139 +- 35ng/dl and rT 3 = 18,0 +- 7,9ng/dl. (Author) [pt

Bi-exponential T2 analysis of healthy and diseased Achilles tendons: an in vivo preliminary magnetic resonance study and correlation with clinical score.

Science.gov (United States)

Juras, Vladimir; Apprich, Sebastian; Szomolanyi, Pavol; Bieri, Oliver; Deligianni, Xeni; Trattnig, Siegfried

2013-10-01

To compare mono- and bi-exponential T2 analysis in healthy and degenerated Achilles tendons using a recently introduced magnetic resonance variable-echo-time sequence (vTE) for T2 mapping. Ten volunteers and ten patients were included in the study. A variable-echo-time sequence was used with 20 echo times. Images were post-processed with both techniques, mono- and bi-exponential [T2 m, short T2 component (T2 s) and long T2 component (T2 l)]. The number of mono- and bi-exponentially decaying pixels in each region of interest was expressed as a ratio (B/M). Patients were clinically assessed with the Achilles Tendon Rupture Score (ATRS), and these values were correlated with the T2 values. The means for both T2 m and T2 s were statistically significantly different between patients and volunteers; however, for T2 s, the P value was lower. In patients, the Pearson correlation coefficient between ATRS and T2 s was -0.816 (P = 0.007). The proposed variable-echo-time sequence can be successfully used as an alternative method to UTE sequences with some added benefits, such as a short imaging time along with relatively high resolution and minimised blurring artefacts, and minimised susceptibility artefacts and chemical shift artefacts. Bi-exponential T2 calculation is superior to mono-exponential in terms of statistical significance for the diagnosis of Achilles tendinopathy. • Magnetic resonance imaging offers new insight into healthy and diseased Achilles tendons • Bi-exponential T2 calculation in Achilles tendons is more beneficial than mono-exponential • A short T2 component correlates strongly with clinical score • Variable echo time sequences successfully used instead of ultrashort echo time sequences.

Closely related T-memory stem cells correlate with in vivo expansion of CAR.CD19-T cells and are preserved by IL-7 and IL-15

Science.gov (United States)

Xu, Yang; Zhang, Ming; Ramos, Carlos A.; Durett, April; Liu, Enli; Dakhova, Olga; Liu, Hao; Creighton, Chad J.; Gee, Adrian P.; Heslop, Helen E.; Rooney, Cliona M.; Savoldo, Barbara

2014-01-01

Adoptive transfer of T lymphocytes expressing a CD19-specific chimeric antigen receptor (CAR.CD19) induces complete tumor regression in patients with lymphoid malignancies. Although in vivo persistence of CAR-T cells correlates with clinical responses, it remains unknown whether specific cell subsets within the CAR–T-cell product correlate with their subsequent in vivo expansion and persistence. We analyzed 14 patients with B-cell malignancies infused with autologous CAR.CD19-redirected T cells expanded ex vivo using IL-2, and found that their in vivo expansion only correlated with the frequency within the infused product of a CD8+CD45RA+CCR7+ subset, whose phenotype is closest to “T-memory stem cells.” Preclinical models showed that increasing the frequency of CD8+CD45RA+CCR7+ CAR-T cells in the infused line by culturing the cells with IL-7 and IL-15 produced greater antitumor activity of CAR-T cells mediated by increased resistance to cell death, following repetitive encounters with the antigen, while preserving their migration to secondary lymphoid organs. This trial was registered at www.clinicaltrials.gov as #NCT00586391 and #NCT00709033. PMID:24782509

Atomic and magnetic configurational energetics by the generalized perturbation method

DEFF Research Database (Denmark)

Ruban, Andrei V.; Shallcross, Sam; Simak, S.I.

2004-01-01

in the framework of the Korringa-Kohn-Rostoker method within the atomic sphere and coherent potential approximations. This is demonstrated with calculations of ordering energies, short-range order parameters, and transition temperatures in the CuZn, CuAu, CuPd, and PtCo systems. Furthermore, we show that the GPM...

Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory

Energy Technology Data Exchange (ETDEWEB)

Lin, Lin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Yang, Chao [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division

2013-10-28

We discuss techniques for accelerating the self consistent field (SCF) iteration for solving the Kohn-Sham equations. These techniques are all based on constructing approximations to the inverse of the Jacobian associated with a fixed point map satisfied by the total potential. They can be viewed as preconditioners for a fixed point iteration. We point out different requirements for constructing preconditioners for insulating and metallic systems respectively, and discuss how to construct preconditioners to keep the convergence rate of the fixed point iteration independent of the size of the atomistic system. We propose a new preconditioner that can treat insulating and metallic system in a unified way. The new preconditioner, which we call an elliptic preconditioner, is constructed by solving an elliptic partial differential equation. The elliptic preconditioner is shown to be more effective in accelerating the convergence of a fixed point iteration than the existing approaches for large inhomogeneous systems at low temperature.

Using 3D spatial correlations to improve the noise robustness of multi component analysis of 3D multi echo quantitative T2 relaxometry data.

Science.gov (United States)

Kumar, Dushyant; Hariharan, Hari; Faizy, Tobias D; Borchert, Patrick; Siemonsen, Susanne; Fiehler, Jens; Reddy, Ravinder; Sedlacik, Jan

2018-05-12

We present a computationally feasible and iterative multi-voxel spatially regularized algorithm for myelin water fraction (MWF) reconstruction. This method utilizes 3D spatial correlations present in anatomical/pathological tissues and underlying B1 + -inhomogeneity or flip angle inhomogeneity to enhance the noise robustness of the reconstruction while intrinsically accounting for stimulated echo contributions using T2-distribution data alone. Simulated data and in vivo data acquired using 3D non-selective multi-echo spin echo (3DNS-MESE) were used to compare the reconstruction quality of the proposed approach against those of the popular algorithm (the method by Prasloski et al.) and our previously proposed 2D multi-slice spatial regularization spatial regularization approach. We also investigated whether the inter-sequence correlations and agreements improved as a result of the proposed approach. MWF-quantifications from two sequences, 3DNS-MESE vs 3DNS-gradient and spin echo (3DNS-GRASE), were compared for both reconstruction approaches to assess correlations and agreements between inter-sequence MWF-value pairs. MWF values from whole-brain data of six volunteers and two multiple sclerosis patients are being reported as well. In comparison with competing approaches such as Prasloski's method or our previously proposed 2D multi-slice spatial regularization method, the proposed method showed better agreements with simulated truths using regression analyses and Bland-Altman analyses. For 3DNS-MESE data, MWF-maps reconstructed using the proposed algorithm provided better depictions of white matter structures in subcortical areas adjoining gray matter which agreed more closely with corresponding contrasts on T2-weighted images than MWF-maps reconstructed with the method by Prasloski et al. We also achieved a higher level of correlations and agreements between inter-sequence (3DNS-MESE vs 3DNS-GRASE) MWF-value pairs. The proposed algorithm provides more noise

Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations

DEFF Research Database (Denmark)

Kupka, Teobald; Stachów, Michal; Kaminsky, Jakub

2013-01-01

, estimated from calculations with the family of polarizationconsistent pcS-n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and obtained with significantly smaller basis sets pcS-2 and aug-cc-pVTZ-J for the selected......A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2O, H2O, HF, F2, HCN, SiH4 and H2S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T) ), with affordable pcS-2 basis set and corresponding complete basis set results...... set of 37 calculation methods. It was possible to formulate a practical approach of estimating the values of isotropic nuclear magnetic shielding constants at the CCSD(T)/CBS and MP2/CBS levels from affordable CCSD(T)/pcS-2, MP2/pcS-2 and DFT/CBS calculations with pcS-n basis sets. The proposed method...

Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory.

Science.gov (United States)

Eich, F G; Hellgren, Maria

2014-12-14

We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the local exchange-correlation energy per particle as a function of a fictitious density, which is obtained by inverting the Thomas-Fermi kinetic-energy functional. This simple functional considerably improves the total energy of atoms as compared to the standard local density approximation. The corresponding exchange-correlation potentials are then determined exactly through a solution of the optimized effective potential equation. These potentials support an additional bound state and exhibit a derivative discontinuity at integer particle numbers. We further demonstrate that through the kinetic-energy density any meta-GGA incorporates a derivative discontinuity. However, we also find that for commonly used meta-GGAs the discontinuity is largely underestimated and in some cases even negative.

Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory

International Nuclear Information System (INIS)

Eich, F. G.; Hellgren, Maria

2014-01-01

We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the local exchange-correlation energy per particle as a function of a fictitious density, which is obtained by inverting the Thomas-Fermi kinetic-energy functional. This simple functional considerably improves the total energy of atoms as compared to the standard local density approximation. The corresponding exchange-correlation potentials are then determined exactly through a solution of the optimized effective potential equation. These potentials support an additional bound state and exhibit a derivative discontinuity at integer particle numbers. We further demonstrate that through the kinetic-energy density any meta-GGA incorporates a derivative discontinuity. However, we also find that for commonly used meta-GGAs the discontinuity is largely underestimated and in some cases even negative

Osteosarcoma: correlation of T1 map and histology map

International Nuclear Information System (INIS)

Suh, Jin Suck; Yun, Mi Jin; Jeong, Eun Kee; Shin, Kyoo Ho; Yang, Woo Ick

1999-01-01

To determine whether T1 mapping shows regional differences between viable and necrotic regions of osteosarcomas after anticancer chemotherapy and to assess whether this mapping is able to express the characteristics of various intramural tissue components. Eleven of 20 osteosarcomas were included in this study, while the remaining nine were excluded because the tumor site was inappropriate for comparison of T1 map and tumor macrosection. All patients underwent MR imaging for the purpose of T1 mapping, followed by pre-operative chemotherapy and subsequent limb-salvage surgery. Spin echo pulse sequencing was used with varying TR (100, 200, 400, 800, 1600, and 2400 msec) and a constant TE of 20 msec. Using a C-language software program, T1 relaxation time was calculated on a pixel-by-pixel basis and then a T1 map was generated by using a post-processing program, NIH Image. We attempted correlation of the T1 map and histologic findings, particularly in regions of interest(ROI) if certain areas were different from other regions on either the T1 or histologic map. Value was expressed as an average of the ratio of T1 of ROI and T1 of fat tissue, and this was used as an internal reference for normalization of the measurement. Tumor necrosis was 100 %(Grade IV) in six specimens, and over 90 % (Grade III) in five. Viable tumor cells were found mostly in regions with chondroid matrix and seldom in regions with osteoid matrix. Regardless of cell viability, values ranged from 0.9 to 9.87(mean, 4.02) in tumor necrotic area with osteoid matrices, and from 3.04 to 3.9(mean, 3.55) in areas with chondroid matrices. Other regions with fibrous tissue proliferation, hemorrhage, and fatty necrosis showed values of 2.92-9.83(mean, 7.20), 2.65-5.96(mean,3.59), and 1.43-3.11(mean, 2.68) respectively. The values of various tissues overlapped. No statistically significant difference was found between regions in which tumors were viable and those with tumor necrosis. Although we hypothesized

Survivin-specific T-cell reactivity correlates with tumor response and patient survival

DEFF Research Database (Denmark)

Becker, Jürgen C; Andersen, Mads H; Hofmeister-Müller, Valeska

2012-01-01

Therapeutic vaccination directed to induce an anti-tumoral T-cell response is a field of extensive investigation in the treatment of melanoma. However, many vaccination trials in melanoma failed to demonstrate a correlation between the vaccine-specific immune response and therapy outcome. This has...

Locality of correlation in density functional theory

Energy Technology Data Exchange (ETDEWEB)

Burke, Kieron [Department of Chemistry, University of California, Irvine, California 92697 (United States); Cancio, Antonio [Department of Physics and Astronomy, Ball State University, Muncie, Indiana 47306 (United States); Gould, Tim [Qld Micro- and Nanotechnology Centre, Griffith University, Nathan, Qld 4111 (Australia); Pittalis, Stefano [CNR-Istituto di Nanoscienze, Via Campi 213A, I-41125 Modena (Italy)

2016-08-07

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 E{sub C} → −A{sub C} ZlnZ + B{sub C}Z as Z → ∞, where Z is the atomic number, A{sub C} is known, and we estimate B{sub C} to be about 37 mhartree. The local density approximation yields A{sub C} exactly, but a very incorrect value for B{sub C}, 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 B{sub C} a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.

Numerical Verification Methods for Spherical $t$-Designs

OpenAIRE

Chen, Xiaojun

2009-01-01

The construction of spherical $t$-designs with $(t+1)^2$ points on the unit sphere $S^2$ in $\\mathbb{R}^3$ can be reformulated as an underdetermined system of nonlinear equations. This system is highly nonlinear and involves the evaluation of a degree $t$ polynomial in $(t+1)^4$ arguments. This paper reviews numerical verification methods using the Brouwer fixed point theorem and Krawczyk interval operator for solutions of the underdetermined system of nonlinear equations...

Measurement of spin correlations in $t\\bar{t}$ events from $pp$ collisions at $\\sqrt{s}$ = 7 TeV in the lepton + jets final state with the ATLAS detector

CERN Document Server

Lemmer, Boris; Quadt, Arnulf; Kröninger, Kevin; Shabalina, Elizaveta

2014-01-01

The top quark decays before it hadronises. Before its spin state can be changed in a process of strong interaction, it is directly transferred to the top quark decay products. The top quark spin can be deduced by studying angular distributions of the decay products. The Standard Model predicts the top/anti-top quark ($t\\bar{t}$) pairs to have correlated spins. The degree is sensitive to the spin and the production mechanisms of the top quark. Measuring the spin correlation allows to test the predictions. New physics effects can be reflected in deviations from the prediction. In this thesis the spin correlation of $t\\bar{t}$ pairs, produced at a centre-of-mass energy of $\\sqrt{s} = 7\\,$TeV and reconstructed with the ATLAS detector, is measured. The dataset corresponds to an integrated luminosity of $4.6~\\text{fb}^{-1}$. $t\\bar{t}$ pairs are reconstructed in the $\\ell$+jets channel using a kinematic likelihood fit offering the identification of light up- and down-type quarks from the $t \\rightarrow bW \\rightar...

Higher-Order Adaptive Finite-Element Methods for Kohn-Sham Density Functional Theory

Science.gov (United States)

2012-07-03

that are incompatible with most realistic systems containing defects (for e.g. dislocations). Further, the plane- wave basis provides a uniform...spatial resolution which can be inefficient in the treat- ment of non-periodic systems like molecules, nano-clusters etc., or materials systems with defects ...Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota , R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H

Gaussian-2 theory: Use of higher level correlation methods, quadratic configuration interaction geometries, and second-order Moller--Plesset zero-point energies

International Nuclear Information System (INIS)

Curtiss, L.A.; Raghavachari, K.; Pople, J.A.

1995-01-01

The performance of Gaussian-2 theory is investigated when higher level theoretical methods are included for correlation effects, geometries, and zero-point energies. A higher level of correlation treatment is examined using Brueckner doubles [BD(T)] and coupled cluster [CCSD(T)] methods rather than quadratic configuration interaction [QCISD(T)]. The use of geometries optimized at the QCISD level rather than the second-order Moller--Plesset level (MP2) and the use of scaled MP2 zero-point energies rather than scaled Hartree--Fock (HF) zero-point energies have also been examined. The set of 125 energies used for validation of G2 theory [J. Chem. Phys. 94, 7221 (1991)] is used to test out these variations of G2 theory. Inclusion of higher levels of correlation treatment has little effect except in the cases of multiply-bonded systems. In these cases better agreement is obtained in some cases and poorer agreement in others so that there is no improvement in overall performance. The use of QCISD geometries yields significantly better agreement with experiment for several cases including the ionization potentials of CS and O 2 , electron affinity of CN, and dissociation energies of N 2 , O 2 , CN, and SO 2 . This leads to a slightly better agreement with experiment overall. The MP2 zero-point energies gives no overall improvement. These methods may be useful for specific systems

Prostate cancer: 1.5 T endo-coil dynamic contrast-enhanced MRI and MR spectroscopy-correlation with prostate biopsy and prostatectomy histopathological data

DEFF Research Database (Denmark)

Chabanova, E.; Balslev, I.; Løgager, Vibeke Berg

2010-01-01

PURPOSE: To investigate diagnostic accuracy of detection of prostate cancer by magnetic resonance: to evaluate the performance of T2WI, DCEMRI and CSI and to correlate the results with biopsy and radical prostatectomy histopathological data. MATERIALS AND METHODS: 43 patients, scheduled for radical...... techniques and histopathological findings on prostatectomy specimens. RESULTS: Prostate cancer was identified in all 43 patients by combination of the three MR techniques. The detection of prostate cancer on sextant-basis showed sensitivity and specificity: 50% and 91% for TRUS, 72% and 55% for T2WI, 49......% and 69% for DCEMRI, and 46% and 78% for CSI. CONCLUSION: T2WI, DCEMRI and CSI in combination can identify prostate cancer. Further development of MR technologies for these MR methods is necessary to improve the detection of the prostate cancer...

Correlation energy generating potentials for molecular hydrogen

International Nuclear Information System (INIS)

Sharma, B.S.; Thakkar, A.J.

1985-01-01

A variety of local correlation energy functionals are currently in use. All of them depend, to some extent, on modeling the correlation energy of a homogeneous electron fluid. Since atomic and molecular charge densities are neither uniform nor slowly varying, it is important to attempt to use known high accuracy wave functions to learn about correlation energy functionals appropriate to such systems. We have extended the definition of the correlation energy generating potentials V/sub c/ introduced by Ros. A charge density response to correlation has been allowed for by inclusion of an electron--nuclear component V/sup e/n/sub c/ in addition to the electron--electron component V/sup e/e/sub c/. Two different definitions of V/sup e/n/sub c/ are given. We present the first calculations of V/sub c/ for a molecular system: H 2 . The results show that V/sup e/n/sub c/, in either definition, is by no means negligible. Moreover, V/sup e/e/sub c/ and both forms of V/sup e/n/sub c/ show significant nonlocal dependence on the charge density. Calculations with ten different model correlation energy functionals show that none of them is particularly sensitive to the charge density. However, they are quite sensitive to the parametrization of the electron fluid correlation energy. The schemes which include self-interaction corrections (SIC) are found to be superior to those of Kohn--Sham type. The correlation energy generating potentials implied by the SIC type and empirical correlation energy functionals are found to correspond roughly to averages of one of the accurate potentials

Electron-$\\gamma$ - perturbed angular correlation studies on high-T$_{C}$ superconductors

CERN Document Server

Correia, J G; Marques, J G; Ramos, A R; Lourenço, A A; Amaral, V S; Galindo, V; Senateur, J P; Weiss, F; Wahl, U; Melo, A A; Soares, J C; Sousa, J B

2000-01-01

Recent results on the study of high-T$_{c}$ superconductors using the e$^-\\!-\\gamma$ perturbed angular correlation technique are presented. The basic features of the experimental equipment and its installation at the ISOLDE facility are briefly described. Results obtained from $^{197m}$Hg implanted into high quality Y$_{1}$Ba$_{2}$Cu$_{3}$O$_{6+\\delta}$ epitaxy thin films are presented and discussed.

Studies on the Cold Incubation Method in the {sup 131}I-T3 Resin Sponge Uptake Test

Energy Technology Data Exchange (ETDEWEB)

Tsuchiya, T. [National Institute of Radiological Sciences, Chiba (Japan); Takino, H.; Kurata, K.; Wakebayashi, T. [Dainabot Radioisotope Laboratory, Ltd, Tokyo (Japan); Ito, K.; Nishikawa, T.; Ino, E. [Ito Hospital, Tokyo (Japan); Momotani, N. [Dept. of Internal Medicine, Keio University Medical School, Tokyo (Japan)

1970-02-15

An attempt was made to establish a new method that eliminates the correction factors in incubation time and temperature of T3 resin sponge uptake test. Each pooled serum in three different states of thyroid function, i.e. hyperthyroid, euthyroid and hypothyroid,was separately incubated for 20, 24 and 28 h with T3 resin sponge either in a cold room at 2 Degree-Sign C, 5 Degree-Sign C or 8 Degree-Sign C, or in a refrigerator adjusted to 5 Degree-Sign C. The T3 uptake values in each pooled serum were not affected by the difference in the temperature and the incubation time in the cold incubation method. Applicability of the present method (using refrigerator) was examined in about 200 cases of different states of thyroid function. The values obtained by the strictly controlled conventional method (25 Degree-Sign C, 1 h) showed a good correlation with those obtained by the new method. In cases of hypothyroidal state the present method yielded a wider range of uptake values than the conventional one, and hence provided a better method of distinguishing thyroidal function. (author)

Measurement of spin correlations in t anti t events from pp collisions at √(s)=7 TeV in the lepton+jets final state with the ATLAS detector

International Nuclear Information System (INIS)

Lemmer, Boris

2014-01-01

The top quark decays before it hadronises. Before its spin state can be changed in a process of strong interaction, it is directly transferred to the top quark decay products. The top quark spin can be deduced by studying angular distributions of the decay products. The Standard Model predicts the top/anti-top quark (t anti t) pairs to have correlated spins. The degree is sensitive to the spin and the production mechanisms of the top quark. Measuring the spin correlation allows to test the predictions. New physics effects can be reflected in deviations from the prediction. In this thesis the spin correlation of t anti t pairs, produced at a centre-of-mass energy of √(s)=7 TeV and reconstructed with the ATLAS detector, is measured. The dataset corresponds to an integrated luminosity of 4.6 fb -1 . t anti t pairs are reconstructed in the l+jets channel using a kinematic likelihood fit offering the identification of light up- and down-type quarks from the t→bW→bq anti q' decay. The spin correlation is measured via the distribution of the azimuthal angle Δφ between two top quark spin analyzers in the laboratory frame. It is expressed as the degree of t anti t spin correlation predicted by the Standard Model, f SM . The results of f SM (Δφ(charged lepton,down-type quark))=1.53±0.14(stat.)±0.32(syst.), f SM (Δφ(charged lepton,b-quark))=0.53±0.18(stat.)±0.49(syst.), f SM (Δφ(combined))=1.12±0.11(stat.)±0.22(syst.), are consistent with the Standard Model prediction of f SM =1.0.

T-violation in neutron optics

Energy Technology Data Exchange (ETDEWEB)

Masuda, Y. [National Lab. for High Energy Physics, Tsukuba, Ibaraki (Japan)

1996-08-01

Experimental method to detect a T-odd correlation term in neutron propagation through a nuclear target is discussed. The correlation term is between the neutron spin, neutron momentum and nuclear spin. (author)

Quantum criticality and emergence of the T/B scaling in strongly correlated metals

International Nuclear Information System (INIS)

Watanabe, Shinji; Miyake, Kazumasa

2016-01-01

A new type of scaling observed in heavy-electron metal β-YbAlB_4, where the magnetic susceptibility is expressed as a single scaling function of the ratio of temperature T and magnetic field B over four decades, is examined theoretically. We develop the mode-coupling theory for critical Yb-valence fluctuations under a magnetic field, verifying that the T/B scaling behavior appears near the QCP of the valence transition. Emergence of the T/B scaling indicates the presence of the small characteristic temperature of the critical Yb-valence fluctuation due to the strong local correlation effect. It is discussed that the T/B scaling as well as the unconventional criticality is explained from the viewpoint of the quantum valence criticality in a unified way.

Development of RIA reagents for detection of serum T3 using magnetic assay method

International Nuclear Information System (INIS)

Prasarnleungwirai, P.; Suprarop, P.; Tanjoy, V.; Saraneeyatham, T.

1992-01-01

The T3 RIA assay is widely used for diagnosis of the disease caused by malfunction of thyroid organ. The common methods used are: 1. Liquid phase, second antibody and PEG. 2. Solid phase, cellulose or sepharose. Since these two techniques need expensive refrigerated centrifuges to separate the bound from free, small labs in the remote part of the countries whose budgets are limited cannot use this technique. Magnetic assay technique for T3 detection employ strong magnetic plate for separation thus eliminate the use of costly refrigerated centrifuge. Preparation of magnetizable cellulose particles conjugated to proper anti T3 serum is done by activation of selected magnetizable cellulose particle with CDI (1,1 carbonyl dimidazole). The activated magnetic particles are then coupled to specific antibody in borate buffer pH 8. The assessment of prepared magnetic particle capture anti T3 are done by selecting the proper concentration of anti T3 magnetic particles. The result from both magnetic technique and second antibody/PEG are compared, and they show good correlation

A comparison of confidence interval methods for the concordance correlation coefficient and intraclass correlation coefficient with small number of raters.

Science.gov (United States)

Feng, Dai; Svetnik, Vladimir; Coimbra, Alexandre; Baumgartner, Richard

2014-01-01

The intraclass correlation coefficient (ICC) with fixed raters or, equivalently, the concordance correlation coefficient (CCC) for continuous outcomes is a widely accepted aggregate index of agreement in settings with small number of raters. Quantifying the precision of the CCC by constructing its confidence interval (CI) is important in early drug development applications, in particular in qualification of biomarker platforms. In recent years, there have been several new methods proposed for construction of CIs for the CCC, but their comprehensive comparison has not been attempted. The methods consisted of the delta method and jackknifing with and without Fisher's Z-transformation, respectively, and Bayesian methods with vague priors. In this study, we carried out a simulation study, with data simulated from multivariate normal as well as heavier tailed distribution (t-distribution with 5 degrees of freedom), to compare the state-of-the-art methods for assigning CI to the CCC. When the data are normally distributed, the jackknifing with Fisher's Z-transformation (JZ) tended to provide superior coverage and the difference between it and the closest competitor, the Bayesian method with the Jeffreys prior was in general minimal. For the nonnormal data, the jackknife methods, especially the JZ method, provided the coverage probabilities closest to the nominal in contrast to the others which yielded overly liberal coverage. Approaches based upon the delta method and Bayesian method with conjugate prior generally provided slightly narrower intervals and larger lower bounds than others, though this was offset by their poor coverage. Finally, we illustrated the utility of the CIs for the CCC in an example of a wake after sleep onset (WASO) biomarker, which is frequently used in clinical sleep studies of drugs for treatment of insomnia.

T-Stability of the Heun Method and Balanced Method for Solving Stochastic Differential Delay Equations

Directory of Open Access Journals (Sweden)

Xiaolin Zhu

2014-01-01

Full Text Available This paper studies the T-stability of the Heun method and balanced method for solving stochastic differential delay equations (SDDEs. Two T-stable conditions of the Heun method are obtained for two kinds of linear SDDEs. Moreover, two conditions under which the balanced method is T-stable are obtained for two kinds of linear SDDEs. Some numerical examples verify the theoretical results proposed.

Nuclear spin measurement using the angular correlation method

International Nuclear Information System (INIS)

Schapira, J.-P.

The double angular correlation method is defined by a semi-classical approach (Biendenharn). The equivalence formula in quantum mechanics are discussed for coherent and incoherent angular momentum mixing; the correlations are described from the density and efficiency matrices (Fano). The ambiguities in double angular correlations can be sometimes suppressed (emission of particles with a high orbital momentum l), using triple correlations between levels with well defined spin and parity. Triple correlations are applied to the case where the direction of linear polarization of γ-rays is detected [fr

Fast CSF MRI for brain segmentation; Cross-validation by comparison with 3D T1-based brain segmentation methods.

Science.gov (United States)

van der Kleij, Lisa A; de Bresser, Jeroen; Hendrikse, Jeroen; Siero, Jeroen C W; Petersen, Esben T; De Vis, Jill B

2018-01-01

In previous work we have developed a fast sequence that focusses on cerebrospinal fluid (CSF) based on the long T2 of CSF. By processing the data obtained with this CSF MRI sequence, brain parenchymal volume (BPV) and intracranial volume (ICV) can be automatically obtained. The aim of this study was to assess the precision of the BPV and ICV measurements of the CSF MRI sequence and to validate the CSF MRI sequence by comparison with 3D T1-based brain segmentation methods. Ten healthy volunteers (2 females; median age 28 years) were scanned (3T MRI) twice with repositioning in between. The scan protocol consisted of a low resolution (LR) CSF sequence (0:57min), a high resolution (HR) CSF sequence (3:21min) and a 3D T1-weighted sequence (6:47min). Data of the HR 3D-T1-weighted images were downsampled to obtain LR T1-weighted images (reconstructed imaging time: 1:59 min). Data of the CSF MRI sequences was automatically segmented using in-house software. The 3D T1-weighted images were segmented using FSL (5.0), SPM12 and FreeSurfer (5.3.0). The mean absolute differences for BPV and ICV between the first and second scan for CSF LR (BPV/ICV: 12±9/7±4cc) and CSF HR (5±5/4±2cc) were comparable to FSL HR (9±11/19±23cc), FSL LR (7±4, 6±5cc), FreeSurfer HR (5±3/14±8cc), FreeSurfer LR (9±8, 12±10cc), and SPM HR (5±3/4±7cc), and SPM LR (5±4, 5±3cc). The correlation between the measured volumes of the CSF sequences and that measured by FSL, FreeSurfer and SPM HR and LR was very good (all Pearson's correlation coefficients >0.83, R2 .67-.97). The results from the downsampled data and the high-resolution data were similar. Both CSF MRI sequences have a precision comparable to, and a very good correlation with established 3D T1-based automated segmentations methods for the segmentation of BPV and ICV. However, the short imaging time of the fast CSF MRI sequence is superior to the 3D T1 sequence on which segmentation with established methods is performed.

T-odd correlation in Z' → wh+ + wl- → l+anti ν + l-anti νc

International Nuclear Information System (INIS)

Kizukuri, Yoshiki

1987-01-01

A T-odd angular correlation of final leptons produced in a decay of the additional Z boson into the charginos is discussed. The numerical examples of the correlation are given in E 6 models based on the superstring theory. (orig.)

Measurements of $\\mathrm{ t \\bar{t} }$ spin correlations and top quark polarization using dilepton final states in pp collisions at $\\sqrt{s}=$ 8 TeV

CERN Document Server

Khachatryan, V.; Tumasyan, Armen; Adam, Wolfgang; Aşılar, Ece; Bergauer, Thomas; Brandstetter, Johannes; Brondolin, Erica; Dragicevic, Marko; Erö, Janos; Flechl, Martin; Friedl, Markus; Fruehwirth, Rudolf; Ghete, Vasile Mihai; Hartl, Christian; Hörmann, Natascha; Hrubec, Josef; Jeitler, Manfred; Knünz, Valentin; König, Axel; Krammer, Manfred; Krätschmer, Ilse; Liko, Dietrich; Matsushita, Takashi; Mikulec, Ivan; Rabady, Dinyar; Rad, Navid; Rahbaran, Babak; Rohringer, Herbert; Schieck, Jochen; Schöfbeck, Robert; Strauss, Josef; Treberer-Treberspurg, Wolfgang; Waltenberger, Wolfgang; Wulz, Claudia-Elisabeth; Mossolov, Vladimir; Shumeiko, Nikolai; Suarez Gonzalez, Juan; Alderweireldt, Sara; Cornelis, Tom; De Wolf, Eddi A; Janssen, Xavier; Knutsson, Albert; Lauwers, Jasper; Luyckx, Sten; Van De Klundert, Merijn; Van Haevermaet, Hans; Van Mechelen, Pierre; Van Remortel, Nick; Van Spilbeeck, Alex; Abu Zeid, Shimaa; Blekman, Freya; D'Hondt, Jorgen; Daci, Nadir; De Bruyn, Isabelle; Deroover, Kevin; Heracleous, Natalie; Keaveney, James; Lowette, Steven; Moreels, Lieselotte; Olbrechts, Annik; Python, Quentin; Strom, Derek; Tavernier, Stefaan; Van Doninck, Walter; Van Mulders, Petra; Van Onsem, Gerrit Patrick; Van Parijs, Isis; Barria, Patrizia; Brun, Hugues; Caillol, Cécile; Clerbaux, Barbara; De Lentdecker, Gilles; Fang, Wenxing; Fasanella, Giuseppe; Favart, Laurent; Goldouzian, Reza; Grebenyuk, Anastasia; Karapostoli, Georgia; Lenzi, Thomas; Léonard, Alexandre; Maerschalk, Thierry; Marinov, Andrey; Perniè, Luca; Randle-conde, Aidan; Seva, Tomislav; Vander Velde, Catherine; Vanlaer, Pascal; Yonamine, Ryo; Zenoni, Florian; Zhang, Fengwangdong; Beernaert, Kelly; Benucci, Leonardo; Cimmino, Anna; Crucy, Shannon; Dobur, Didar; Fagot, Alexis; Garcia, Guillaume; Gul, Muhammad; Mccartin, Joseph; Ocampo Rios, Alberto Andres; Poyraz, Deniz; Ryckbosch, Dirk; Salva Diblen, Sinem; Sigamani, Michael; Tytgat, Michael; Van Driessche, Ward; Yazgan, Efe; Zaganidis, Nicolas; Basegmez, Suzan; Beluffi, Camille; Bondu, Olivier; Brochet, Sébastien; Bruno, Giacomo; Caudron, Adrien; Ceard, Ludivine; Delaere, Christophe; Favart, Denis; Forthomme, Laurent; Giammanco, Andrea; Jafari, Abideh; Jez, Pavel; Komm, Matthias; Lemaitre, Vincent; Mertens, Alexandre; Musich, Marco; Nuttens, Claude; Perrini, Lucia; Piotrzkowski, Krzysztof; Popov, Andrey; Quertenmont, Loic; Selvaggi, Michele; Vidal Marono, Miguel; Beliy, Nikita; Hammad, Gregory Habib; Aldá Júnior, Walter Luiz; Alves, Fábio Lúcio; Alves, Gilvan; Brito, Lucas; Correa Martins Junior, Marcos; Hamer, Matthias; Hensel, Carsten; Moraes, Arthur; Pol, Maria Elena; Rebello Teles, Patricia; Belchior Batista Das Chagas, Ewerton; Carvalho, Wagner; Chinellato, Jose; Custódio, Analu; Melo Da Costa, Eliza; De Jesus Damiao, Dilson; De Oliveira Martins, Carley; Fonseca De Souza, Sandro; Huertas Guativa, Lina Milena; Malbouisson, Helena; Matos Figueiredo, Diego; Mora Herrera, Clemencia; Mundim, Luiz; Nogima, Helio; Prado Da Silva, Wanda Lucia; Santoro, Alberto; Sznajder, Andre; Tonelli Manganote, Edmilson José; Vilela Pereira, Antonio; Ahuja, Sudha; Bernardes, Cesar Augusto; De Souza Santos, Angelo; Dogra, Sunil; Tomei, Thiago; De Moraes Gregores, Eduardo; Mercadante, Pedro G; Moon, Chang-Seong; Novaes, Sergio F; Padula, Sandra; Romero Abad, David; Ruiz Vargas, José Cupertino; Aleksandrov, Aleksandar; Hadjiiska, Roumyana; Iaydjiev, Plamen; Rodozov, Mircho; Stoykova, Stefka; Sultanov, Georgi; Vutova, Mariana; Dimitrov, Anton; Glushkov, Ivan; Litov, Leander; Pavlov, Borislav; Petkov, Peicho; Ahmad, Muhammad; Bian, Jian-Guo; Chen, Guo-Ming; Chen, He-Sheng; Chen, Mingshui; Cheng, Tongguang; Du, Ran; Jiang, Chun-Hua; Leggat, Duncan; Plestina, Roko; Romeo, Francesco; Shaheen, Sarmad Masood; Spiezia, Aniello; Tao, Junquan; Wang, Chunjie; Wang, Zheng; Zhang, Huaqiao; Asawatangtrakuldee, Chayanit; Ban, Yong; Li, Qiang; Liu, Shuai; Mao, Yajun; Qian, Si-Jin; Wang, Dayong; Xu, Zijun; Avila, Carlos; Cabrera, Andrés; Chaparro Sierra, Luisa Fernanda; Florez, Carlos; Gomez, Juan Pablo; Gomez Moreno, Bernardo; Sanabria, Juan Carlos; Godinovic, Nikola; Lelas, Damir; Puljak, Ivica; Ribeiro Cipriano, Pedro M; Antunovic, Zeljko; Kovac, Marko; Brigljevic, Vuko; Kadija, Kreso; Luetic, Jelena; Micanovic, Sasa; Sudic, Lucija; Attikis, Alexandros; Mavromanolakis, Georgios; Mousa, Jehad; Nicolaou, Charalambos; Ptochos, Fotios; Razis, Panos A; Rykaczewski, Hans; Bodlak, Martin; Finger, Miroslav; Finger Jr, Michael; Abdelalim, Ahmed Ali; Awad, Adel; Mahrous, Ayman; Radi, Amr; Calpas, Betty; Kadastik, Mario; Murumaa, Marion; Raidal, Martti; Tiko, Andres; Veelken, Christian; Eerola, Paula; Pekkanen, Juska; Voutilainen, Mikko; Härkönen, Jaakko; Karimäki, Veikko; Kinnunen, Ritva; Lampén, Tapio; Lassila-Perini, Kati; Lehti, Sami; Lindén, Tomas; Luukka, Panja-Riina; Peltola, Timo; Tuominiemi, Jorma; Tuovinen, Esa; Wendland, Lauri; Talvitie, Joonas; Tuuva, Tuure; Besancon, Marc; Couderc, Fabrice; Dejardin, Marc; Denegri, Daniel; Fabbro, Bernard; Faure, Jean-Louis; Favaro, Carlotta; Ferri, Federico; Ganjour, Serguei; Givernaud, Alain; Gras, Philippe; Hamel de Monchenault, Gautier; Jarry, Patrick; Locci, Elizabeth; Machet, Martina; Malcles, Julie; Rander, John; Rosowsky, André; Titov, Maksym; Zghiche, Amina; Antropov, Iurii; Baffioni, Stephanie; Beaudette, Florian; Busson, Philippe; Cadamuro, Luca; Chapon, Emilien; Charlot, Claude; Davignon, Olivier; Filipovic, Nicolas; Granier de Cassagnac, Raphael; Jo, Mihee; Lisniak, Stanislav; Mastrolorenzo, Luca; Miné, Philippe; Naranjo, Ivo Nicolas; Nguyen, Matthew; Ochando, Christophe; Ortona, Giacomo; Paganini, Pascal; Pigard, Philipp; Regnard, Simon; Salerno, Roberto; Sauvan, Jean-Baptiste; Sirois, Yves; Strebler, Thomas; Yilmaz, Yetkin; Zabi, Alexandre; Agram, Jean-Laurent; Andrea, Jeremy; Aubin, Alexandre; Bloch, Daniel; Brom, Jean-Marie; Buttignol, Michael; Chabert, Eric Christian; Chanon, Nicolas; Collard, Caroline; Conte, Eric; Coubez, Xavier; Fontaine, Jean-Charles; Gelé, Denis; Goerlach, Ulrich; Goetzmann, Christophe; Le Bihan, Anne-Catherine; Merlin, Jeremie Alexandre; Skovpen, Kirill; Van Hove, Pierre; Gadrat, Sébastien; Beauceron, Stephanie; Bernet, Colin; Boudoul, Gaelle; Bouvier, Elvire; Carrillo Montoya, Camilo Andres; Chierici, Roberto; Contardo, Didier; Courbon, Benoit; Depasse, Pierre; El Mamouni, Houmani; Fan, Jiawei; Fay, Jean; Gascon, Susan; Gouzevitch, Maxime; Ille, Bernard; Lagarde, Francois; Laktineh, Imad Baptiste; Lethuillier, Morgan; Mirabito, Laurent; Pequegnot, Anne-Laure; Perries, Stephane; Ruiz Alvarez, José David; Sabes, David; Sgandurra, Louis; Sordini, Viola; Vander Donckt, Muriel; Verdier, Patrice; Viret, Sébastien; Toriashvili, Tengizi; Lomidze, David; Autermann, Christian; Beranek, Sarah; Feld, Lutz; Heister, Arno; Kiesel, Maximilian Knut; Klein, Katja; Lipinski, Martin; Ostapchuk, Andrey; Preuten, Marius; Raupach, Frank; Schael, Stefan; Schulte, Jan-Frederik; Verlage, Tobias; Weber, Hendrik; Zhukov, Valery; Ata, Metin; Brodski, Michael; Dietz-Laursonn, Erik; Duchardt, Deborah; Endres, Matthias; Erdmann, Martin; Erdweg, Sören; Esch, Thomas; Fischer, Robert; Güth, Andreas; Hebbeker, Thomas; Heidemann, Carsten; Hoepfner, Kerstin; Knutzen, Simon; Kreuzer, Peter; Merschmeyer, Markus; Meyer, Arnd; Millet, Philipp; Mukherjee, Swagata; Olschewski, Mark; Padeken, Klaas; Papacz, Paul; Pook, Tobias; Radziej, Markus; Reithler, Hans; Rieger, Marcel; Scheuch, Florian; Sonnenschein, Lars; Teyssier, Daniel; Thüer, Sebastian; Cherepanov, Vladimir; Erdogan, Yusuf; Flügge, Günter; Geenen, Heiko; Geisler, Matthias; Hoehle, Felix; Kargoll, Bastian; Kress, Thomas; Künsken, Andreas; Lingemann, Joschka; Nehrkorn, Alexander; Nowack, Andreas; Nugent, Ian Michael; Pistone, Claudia; Pooth, Oliver; Stahl, Achim; Aldaya Martin, Maria; Asin, Ivan; Bartosik, Nazar; Behnke, Olaf; Behrens, Ulf; Borras, Kerstin; Burgmeier, Armin; Campbell, Alan; Contreras-Campana, Christian; Costanza, Francesco; Diez Pardos, Carmen; Dolinska, Ganna; Dooling, Samantha; Dorland, Tyler; Eckerlin, Guenter; Eckstein, Doris; Eichhorn, Thomas; Flucke, Gero; Gallo, Elisabetta; Garay Garcia, Jasone; Geiser, Achim; Gizhko, Andrii; Gunnellini, Paolo; Hauk, Johannes; Hempel, Maria; Jung, Hannes; Kalogeropoulos, Alexis; Karacheban, Olena; Kasemann, Matthias; Katsas, Panagiotis; Kieseler, Jan; Kleinwort, Claus; Korol, Ievgen; Lange, Wolfgang; Leonard, Jessica; Lipka, Katerina; Lobanov, Artur; Lohmann, Wolfgang; Mankel, Rainer; Melzer-Pellmann, Isabell-Alissandra; Meyer, Andreas Bernhard; Mittag, Gregor; Mnich, Joachim; Mussgiller, Andreas; Naumann-Emme, Sebastian; Nayak, Aruna; Ntomari, Eleni; Perrey, Hanno; Pitzl, Daniel; Placakyte, Ringaile; Raspereza, Alexei; Roland, Benoit; Sahin, Mehmet Özgür; Saxena, Pooja; Schoerner-Sadenius, Thomas; Seitz, Claudia; Spannagel, Simon; Stefaniuk, Nazar; Trippkewitz, Karim Damun; Walsh, Roberval; Wissing, Christoph; Blobel, Volker; Centis Vignali, Matteo; Draeger, Arne-Rasmus; Erfle, Joachim; Garutti, Erika; Goebel, Kristin; Gonzalez, Daniel; Görner, Martin; Haller, Johannes; Hoffmann, Malte; Höing, Rebekka Sophie; Junkes, Alexandra; Klanner, Robert; Kogler, Roman; Kovalchuk, Nataliia; Lapsien, Tobias; Lenz, Teresa; Marchesini, Ivan; Marconi, Daniele; Meyer, Mareike; Nowatschin, Dominik; Ott, Jochen; Pantaleo, Felice; Peiffer, Thomas; Perieanu, Adrian; Pietsch, Niklas; Poehlsen, Jennifer; Rathjens, Denis; Sander, Christian; Scharf, Christian; Schleper, Peter; Schlieckau, Eike; Schmidt, Alexander; Schumann, Svenja; Schwandt, Joern; Sola, Valentina; Stadie, Hartmut; Steinbrück, Georg; Stober, Fred-Markus Helmut; Tholen, Heiner; Troendle, Daniel; Usai, Emanuele; Vanelderen, Lukas; Vanhoefer, Annika; Vormwald, Benedikt; Barth, Christian; Baus, Colin; Berger, Joram; Böser, Christian; Butz, Erik; Chwalek, Thorsten; Colombo, Fabio; De Boer, Wim; Descroix, Alexis; Dierlamm, Alexander; Fink, Simon; Frensch, Felix; Friese, Raphael; Giffels, Manuel; Gilbert, Andrew; Haitz, Dominik; Hartmann, Frank; Heindl, Stefan Michael; Husemann, Ulrich; Katkov, Igor; Kornmayer, Andreas; Lobelle Pardo, Patricia; Maier, Benedikt; Mildner, Hannes; Mozer, Matthias Ulrich; Müller, Thomas; Müller, Thomas; Plagge, Michael; Quast, Gunter; Rabbertz, Klaus; Röcker, Steffen; Roscher, Frank; Schröder, Matthias; Sieber, Georg; Simonis, Hans-Jürgen; Ulrich, Ralf; Wagner-Kuhr, Jeannine; Wayand, Stefan; Weber, Marc; Weiler, Thomas; Williamson, Shawn; Wöhrmann, Clemens; Wolf, Roger; Anagnostou, Georgios; Daskalakis, Georgios; Geralis, Theodoros; Giakoumopoulou, Viktoria Athina; Kyriakis, Aristotelis; Loukas, Demetrios; Psallidas, Andreas; Topsis-Giotis, Iasonas; Agapitos, Antonis; Kesisoglou, Stilianos; Panagiotou, Apostolos; Saoulidou, Niki; Tziaferi, Eirini; Evangelou, Ioannis; Flouris, Giannis; Foudas, Costas; Kokkas, Panagiotis; Loukas, Nikitas; Manthos, Nikolaos; Papadopoulos, Ioannis; Paradas, Evangelos; Strologas, John; Bencze, Gyorgy; Hajdu, Csaba; Hazi, Andras; Hidas, Pàl; Horvath, Dezso; Sikler, Ferenc; Veszpremi, Viktor; Vesztergombi, Gyorgy; Zsigmond, Anna Julia; Beni, Noemi; Czellar, Sandor; Karancsi, János; Molnar, Jozsef; Szillasi, Zoltan; Bartók, Márton; Makovec, Alajos; Raics, Peter; Trocsanyi, Zoltan Laszlo; Ujvari, Balazs; Choudhury, Somnath; Mal, Prolay; Mandal, Koushik; Sahoo, Deepak Kumar; Sahoo, Niladribihari; Swain, Sanjay Kumar; Bansal, Sunil; Beri, Suman Bala; Bhatnagar, Vipin; Chawla, Ridhi; Gupta, Ruchi; Bhawandeep, Bhawandeep; Kalsi, Amandeep Kaur; Kaur, Anterpreet; Kaur, Manjit; Kumar, Ramandeep; Mehta, Ankita; Mittal, Monika; Singh, Jasbir; Walia, Genius; Kumar, Ashok; Bhardwaj, Ashutosh; Choudhary, Brajesh C; Garg, Rocky Bala; Malhotra, Shivali; Naimuddin, Md; Nishu, Nishu; Ranjan, Kirti; Sharma, Ramkrishna; Sharma, Varun; Bhattacharya, Satyaki; Chatterjee, Kalyanmoy; Dey, Sourav; Dutta, Suchandra; Majumdar, Nayana; Modak, Atanu; Mondal, Kuntal; Mukhopadhyay, Supratik; Roy, Ashim; Roy, Debarati; Roy Chowdhury, Suvankar; Sarkar, Subir; Sharan, Manoj; Abdulsalam, Abdulla; Chudasama, Ruchi; Dutta, Dipanwita; Jha, Vishwajeet; Kumar, Vineet; Mohanty, Ajit Kumar; Pant, Lalit Mohan; Shukla, Prashant; Topkar, Anita; Aziz, Tariq; Banerjee, Sudeshna; Bhowmik, Sandeep; Chatterjee, Rajdeep Mohan; Dewanjee, Ram Krishna; Dugad, Shashikant; Ganguly, Sanmay; Ghosh, Saranya; Guchait, Monoranjan; Gurtu, Atul; Jain, Sandhya; Kole, Gouranga; Kumar, Sanjeev; Mahakud, Bibhuprasad; Maity, Manas; Majumder, Gobinda; Mazumdar, Kajari; Mitra, Soureek; Mohanty, Gagan Bihari; Parida, Bibhuti; Sarkar, Tanmay; Sur, Nairit; Sutar, Bajrang; Wickramage, Nadeesha; Chauhan, Shubhanshu; Dube, Sourabh; Kapoor, Anshul; Kothekar, Kunal; Sharma, Seema; Bakhshiansohi, Hamed; Behnamian, Hadi; Etesami, Seyed Mohsen; Fahim, Ali; Khakzad, Mohsen; Mohammadi Najafabadi, Mojtaba; Naseri, Mohsen; Paktinat Mehdiabadi, Saeid; Rezaei Hosseinabadi, Ferdos; Safarzadeh, Batool; Zeinali, Maryam; Felcini, Marta; Grunewald, Martin; Abbrescia, Marcello; Calabria, Cesare; Caputo, Claudio; Colaleo, Anna; Creanza, Donato; Cristella, Leonardo; De Filippis, Nicola; De Palma, Mauro; Fiore, Luigi; Iaselli, Giuseppe; Maggi, Giorgio; Maggi, Marcello; Miniello, Giorgia; My, Salvatore; Nuzzo, Salvatore; Pompili, Alexis; Pugliese, Gabriella; Radogna, Raffaella; Ranieri, Antonio; Selvaggi, Giovanna; Silvestris, Lucia; Venditti, Rosamaria; Abbiendi, Giovanni; Battilana, Carlo; Bonacorsi, Daniele; Braibant-Giacomelli, Sylvie; Brigliadori, Luca; Campanini, Renato; Capiluppi, Paolo; Castro, Andrea; Cavallo, Francesca Romana; Chhibra, Simranjit Singh; Codispoti, Giuseppe; Cuffiani, Marco; Dallavalle, Gaetano-Marco; Fabbri, Fabrizio; Fanfani, Alessandra; Fasanella, Daniele; Giacomelli, Paolo; Grandi, Claudio; Guiducci, Luigi; Marcellini, Stefano; Masetti, Gianni; Montanari, Alessandro; Navarria, Francesco; Perrotta, Andrea; Rossi, Antonio; Rovelli, Tiziano; Siroli, Gian Piero; Tosi, Nicolò; Cappello, Gigi; Chiorboli, Massimiliano; Costa, Salvatore; Di Mattia, Alessandro; Giordano, Ferdinando; Potenza, Renato; Tricomi, Alessia; Tuve, Cristina; Barbagli, Giuseppe; Ciulli, Vitaliano; Civinini, Carlo; D'Alessandro, Raffaello; Focardi, Ettore; Gori, Valentina; Lenzi, Piergiulio; Meschini, Marco; Paoletti, Simone; Sguazzoni, Giacomo; Viliani, Lorenzo; Benussi, Luigi; Bianco, Stefano; Fabbri, Franco; Piccolo, Davide; Primavera, Federica; Calvelli, Valerio; Ferro, Fabrizio; Lo Vetere, Maurizio; Monge, Maria Roberta; Robutti, Enrico; Tosi, Silvano; Brianza, Luca; Dinardo, Mauro Emanuele; Fiorendi, Sara; Gennai, Simone; Gerosa, Raffaele; Ghezzi, Alessio; Govoni, Pietro; Malvezzi, Sandra; Manzoni, Riccardo Andrea; Marzocchi, Badder; Menasce, Dario; Moroni, Luigi; Paganoni, Marco; Pedrini, Daniele; Ragazzi, Stefano; Redaelli, Nicola; Tabarelli de Fatis, Tommaso; Buontempo, Salvatore; Cavallo, Nicola; Di Guida, Salvatore; Esposito, Marco; Fabozzi, Francesco; Iorio, Alberto Orso Maria; Lanza, Giuseppe; Lista, Luca; Meola, Sabino; Merola, Mario; Paolucci, Pierluigi; Sciacca, Crisostomo; Thyssen, Filip; Azzi, Patrizia; Bacchetta, Nicola; Benato, Lisa; Bisello, Dario; Boletti, Alessio; Branca, Antonio; Carlin, Roberto; Checchia, Paolo; Dall'Osso, Martino; Dorigo, Tommaso; Dosselli, Umberto; Fanzago, Federica; Gasparini, Fabrizio; Gasparini, Ugo; Gozzelino, Andrea; Kanishchev, Konstantin; Lacaprara, Stefano; Margoni, Martino; Meneguzzo, Anna Teresa; Pazzini, Jacopo; Pozzobon, Nicola; Ronchese, Paolo; Simonetto, Franco; Torassa, Ezio; Tosi, Mia; Zanetti, Marco; Zotto, Pierluigi; Zucchetta, Alberto; Zumerle, Gianni; Braghieri, Alessandro; Magnani, Alice; Montagna, Paolo; Ratti, Sergio P; Re, Valerio; Riccardi, Cristina; Salvini, Paola; Vai, Ilaria; Vitulo, Paolo; Alunni Solestizi, Luisa; Bilei, Gian Mario; Ciangottini, Diego; Fanò, Livio; Lariccia, Paolo; Mantovani, Giancarlo; Menichelli, Mauro; Saha, Anirban; Santocchia, Attilio; Androsov, Konstantin; Azzurri, Paolo; Bagliesi, Giuseppe; Bernardini, Jacopo; Boccali, Tommaso; Castaldi, Rino; Ciocci, Maria Agnese; Dell'Orso, Roberto; Donato, Silvio; Fedi, Giacomo; Foà, Lorenzo; Giassi, Alessandro; Grippo, Maria Teresa; Ligabue, Franco; Lomtadze, Teimuraz; Martini, Luca; Messineo, Alberto; Palla, Fabrizio; Rizzi, Andrea; Savoy-Navarro, Aurore; Serban, Alin Titus; Spagnolo, Paolo; Tenchini, Roberto; Tonelli, Guido; Venturi, Andrea; Verdini, Piero Giorgio; Barone, Luciano; Cavallari, Francesca; D'imperio, Giulia; Del Re, Daniele; Diemoz, Marcella; Gelli, Simone; Jorda, Clara; Longo, Egidio; Margaroli, Fabrizio; Meridiani, Paolo; Organtini, Giovanni; Paramatti, Riccardo; Preiato, Federico; Rahatlou, Shahram; Rovelli, Chiara; Santanastasio, Francesco; Traczyk, Piotr; Amapane, Nicola; Arcidiacono, Roberta; Argiro, Stefano; Arneodo, Michele; Bellan, Riccardo; Biino, Cristina; Cartiglia, Nicolo; Costa, Marco; Covarelli, Roberto; Degano, Alessandro; Demaria, Natale; Finco, Linda; Kiani, Bilal; Mariotti, Chiara; Maselli, Silvia; Migliore, Ernesto; Monaco, Vincenzo; Monteil, Ennio; Obertino, Maria Margherita; Pacher, Luca; Pastrone, Nadia; Pelliccioni, Mario; Pinna Angioni, Gian Luca; Ravera, Fabio; Romero, Alessandra; Ruspa, Marta; Sacchi, Roberto; Solano, Ada; Staiano, Amedeo; Belforte, Stefano; Candelise, Vieri; Casarsa, Massimo; Cossutti, Fabio; Della Ricca, Giuseppe; Gobbo, Benigno; La Licata, Chiara; Marone, Matteo; Schizzi, Andrea; Zanetti, Anna; Kropivnitskaya, Anna; Nam, Soon-Kwon; Kim, Dong Hee; Kim, Gui Nyun; Kim, Min Suk; Kong, Dae Jung; Lee, Sangeun; Oh, Young Do; Sakharov, Alexandre; Son, Dong-Chul; Brochero Cifuentes, Javier Andres; Kim, Hyunsoo; Kim, Tae Jeong; Song, Sanghyeon; Cho, Sungwoong; Choi, Suyong; Go, Yeonju; Gyun, Dooyeon; Hong, Byung-Sik; Kim, Hyunchul; Kim, Yongsun; Lee, Byounghoon; Lee, Kisoo; Lee, Kyong Sei; Lee, Songkyo; Lim, Jaehoon; Park, Sung Keun; Roh, Youn; Yoo, Hwi Dong; Choi, Minkyoo; Kim, Hyunyong; Kim, Ji Hyun; Lee, Jason Sang Hun; Park, Inkyu; Ryu, Geonmo; Ryu, Min Sang; Choi, Young-Il; Goh, Junghwan; Kim, Donghyun; Kwon, Eunhyang; Lee, Jongseok; Yu, Intae; Dudenas, Vytautas; Juodagalvis, Andrius; Vaitkus, Juozas; Ahmed, Ijaz; Ibrahim, Zainol Abidin; Komaragiri, Jyothsna Rani; Md Ali, Mohd Adli Bin; Mohamad Idris, Faridah; Wan Abdullah, Wan Ahmad Tajuddin; Yusli, Mohd Nizam; Zolkapli, Zukhaimira; Casimiro Linares, Edgar; Castilla-Valdez, Heriberto; De La Cruz-Burelo, Eduard; Heredia-De La Cruz, Ivan; Hernandez-Almada, Alberto; Lopez-Fernandez, Ricardo; Sánchez Hernández, Alberto; Carrillo Moreno, Salvador; Vazquez Valencia, Fabiola; Pedraza, Isabel; Salazar Ibarguen, Humberto Antonio; Uribe Estrada, Cecilia; Morelos Pineda, Antonio; Krofcheck, David; Butler, Philip H; Ahmad, Ashfaq; Ahmad, Muhammad; Hassan, Qamar; Hoorani, Hafeez R; Khan, Wajid Ali; Khurshid, Taimoor; Shoaib, Muhammad; Waqas, Muhammad; Bialkowska, Helena; Bluj, Michal; Boimska, Bożena; Frueboes, Tomasz; Górski, Maciej; Kazana, Malgorzata; Nawrocki, Krzysztof; Romanowska-Rybinska, Katarzyna; Szleper, Michal; Zalewski, Piotr; Brona, Grzegorz; Bunkowski, Karol; Byszuk, Adrian; Doroba, Krzysztof; Kalinowski, Artur; Konecki, Marcin; Krolikowski, Jan; Misiura, Maciej; Olszewski, Michal; Walczak, Marek; Bargassa, Pedrame; Beirão Da Cruz E Silva, Cristóvão; Di Francesco, Agostino; Faccioli, Pietro; Ferreira Parracho, Pedro Guilherme; Gallinaro, Michele; Hollar, Jonathan; Leonardo, Nuno; Lloret Iglesias, Lara; Nguyen, Federico; Rodrigues Antunes, Joao; Seixas, Joao; Toldaiev, Oleksii; Vadruccio, Daniele; Varela, Joao; Vischia, Pietro; Afanasiev, Serguei; Bunin, Pavel; Gavrilenko, Mikhail; Golutvin, Igor; Gorbunov, Ilya; Kamenev, Alexey; Karjavin, Vladimir; Lanev, Alexander; Malakhov, Alexander; Matveev, Viktor; Moisenz, Petr; Palichik, Vladimir; Perelygin, Victor; Shmatov, Sergey; Shulha, Siarhei; Skatchkov, Nikolai; Smirnov, Vitaly; Zarubin, Anatoli; Golovtsov, Victor; Ivanov, Yury; Kim, Victor; Kuznetsova, Ekaterina; Levchenko, Petr; Murzin, Victor; Oreshkin, Vadim; Smirnov, Igor; Sulimov, Valentin; Uvarov, Lev; Vavilov, Sergey; Vorobyev, Alexey; Andreev, Yuri; Dermenev, Alexander; Gninenko, Sergei; Golubev, Nikolai; Karneyeu, Anton; Kirsanov, Mikhail; Krasnikov, Nikolai; Pashenkov, Anatoli; Tlisov, Danila; Toropin, Alexander; Epshteyn, Vladimir; Gavrilov, Vladimir; Lychkovskaya, Natalia; Popov, Vladimir; Pozdnyakov, Ivan; Safronov, Grigory; Spiridonov, Alexander; Vlasov, Evgueni; Zhokin, Alexander; Bylinkin, Alexander; Chadeeva, Marina; Chistov, Ruslan; Danilov, Mikhail; Rusinov, Vladimir; Andreev, Vladimir; Azarkin, Maksim; Dremin, Igor; Kirakosyan, Martin; Leonidov, Andrey; Mesyats, Gennady; Rusakov, Sergey V; Baskakov, Alexey; Belyaev, Andrey; Boos, Edouard; Bunichev, Viacheslav; Dubinin, Mikhail; Dudko, Lev; Gribushin, Andrey; Klyukhin, Vyacheslav; Kodolova, Olga; Korneeva, Natalia; Lokhtin, Igor; Miagkov, Igor; Obraztsov, Stepan; Perfilov, Maxim; Savrin, Viktor; Azhgirey, Igor; Bayshev, Igor; Bitioukov, Sergei; Kachanov, Vassili; Kalinin, Alexey; Konstantinov, Dmitri; Krychkine, Victor; Petrov, Vladimir; Ryutin, Roman; Sobol, Andrei; Tourtchanovitch, Leonid; Troshin, Sergey; Tyurin, Nikolay; Uzunian, Andrey; Volkov, Alexey; Adzic, Petar; Cirkovic, Predrag; Devetak, Damir; Milosevic, Jovan; Rekovic, Vladimir; Alcaraz Maestre, Juan; Calvo, Enrique; Cerrada, Marcos; Chamizo Llatas, Maria; Colino, Nicanor; De La Cruz, Begona; Delgado Peris, Antonio; Escalante Del Valle, Alberto; Fernandez Bedoya, Cristina; Fernández Ramos, Juan Pablo; Flix, Jose; Fouz, Maria Cruz; Garcia-Abia, Pablo; Gonzalez Lopez, Oscar; Goy Lopez, Silvia; Hernandez, Jose M; Josa, Maria Isabel; Navarro De Martino, Eduardo; Pérez-Calero Yzquierdo, Antonio María; Puerta Pelayo, Jesus; Quintario Olmeda, Adrián; Redondo, Ignacio; Romero, Luciano; Santaolalla, Javier; Senghi Soares, Mara; Albajar, Carmen; de Trocóniz, Jorge F; Missiroli, Marino; Moran, Dermot; Cuevas, Javier; Fernandez Menendez, Javier; Folgueras, Santiago; Gonzalez Caballero, Isidro; Palencia Cortezon, Enrique; Vizan Garcia, Jesus Manuel; Cabrillo, Iban Jose; Calderon, Alicia; Castiñeiras De Saa, Juan Ramon; De Castro Manzano, Pablo; Fernandez, Marcos; Garcia-Ferrero, Juan; Gomez, Gervasio; Lopez Virto, Amparo; Marco, Jesus; Marco, Rafael; Martinez Rivero, Celso; Matorras, Francisco; Piedra Gomez, Jonatan; Rodrigo, Teresa; Rodríguez-Marrero, Ana Yaiza; Ruiz-Jimeno, Alberto; Scodellaro, Luca; Trevisani, Nicolò; Vila, Ivan; Vilar Cortabitarte, Rocio; Abbaneo, Duccio; Auffray, Etiennette; Auzinger, Georg; Bachtis, Michail; Baillon, Paul; Ball, Austin; Barney, David; Benaglia, Andrea; Bendavid, Joshua; Benhabib, Lamia; Berruti, Gaia Maria; Bloch, Philippe; Bocci, Andrea; Bonato, Alessio; Botta, Cristina; Breuker, Horst; Camporesi, Tiziano; Castello, Roberto; Cerminara, Gianluca; D'Alfonso, Mariarosaria; D'Enterria, David; Dabrowski, Anne; Daponte, Vincenzo; David Tinoco Mendes, Andre; De Gruttola, Michele; De Guio, Federico; De Roeck, Albert; De Visscher, Simon; Di Marco, Emanuele; Dobson, Marc; Dordevic, Milos; Dorney, Brian; Du Pree, Tristan; Duggan, Daniel; Dünser, Marc; Dupont, Niels; Elliott-Peisert, Anna; Franzoni, Giovanni; Fulcher, Jonathan; Funk, Wolfgang; Gigi, Dominique; Gill, Karl; Giordano, Domenico; Girone, Maria; Glege, Frank; Guida, Roberto; Gundacker, Stefan; Guthoff, Moritz; Hammer, Josef; Harris, Philip; Hegeman, Jeroen; Innocente, Vincenzo; Janot, Patrick; Kirschenmann, Henning; Kortelainen, Matti J; Kousouris, Konstantinos; Krajczar, Krisztian; Lecoq, Paul; Lourenco, Carlos; Lucchini, Marco Toliman; Magini, Nicolo; Malgeri, Luca; Mannelli, Marcello; Martelli, Arabella; Masetti, Lorenzo; Meijers, Frans; Mersi, Stefano; Meschi, Emilio; Moortgat, Filip; Morovic, Srecko; Mulders, Martijn; Nemallapudi, Mythra Varun; Neugebauer, Hannes; Orfanelli, Styliani; Orsini, Luciano; Pape, Luc; Perez, Emmanuelle; Peruzzi, Marco; Petrilli, Achille; Petrucciani, Giovanni; Pfeiffer, Andreas; Pierini, Maurizio; Piparo, Danilo; Racz, Attila; Reis, Thomas; Rolandi, Gigi; Rovere, Marco; Ruan, Manqi; Sakulin, Hannes; Schäfer, Christoph; Schwick, Christoph; Seidel, Markus; Sharma, Archana; Silva, Pedro; Simon, Michal; Sphicas, Paraskevas; Steggemann, Jan; Stieger, Benjamin; Stoye, Markus; Takahashi, Yuta; Treille, Daniel; Triossi, Andrea; Tsirou, Andromachi; Veres, Gabor Istvan; Wardle, Nicholas; Wöhri, Hermine Katharina; Zagoździńska, Agnieszka; Zeuner, Wolfram Dietrich; Bertl, Willi; Deiters, Konrad; Erdmann, Wolfram; Horisberger, Roland; Ingram, Quentin; Kaestli, Hans-Christian; Kotlinski, Danek; Langenegger, Urs; Rohe, Tilman; Bachmair, Felix; Bäni, Lukas; Bianchini, Lorenzo; Casal, Bruno; Dissertori, Günther; Dittmar, Michael; Donegà, Mauro; Eller, Philipp; Grab, Christoph; Heidegger, Constantin; Hits, Dmitry; Hoss, Jan; Kasieczka, Gregor; Lecomte, Pierre; Lustermann, Werner; Mangano, Boris; Marionneau, Matthieu; Martinez Ruiz del Arbol, Pablo; Masciovecchio, Mario; Meinhard, Maren Tabea; Meister, Daniel; Micheli, Francesco; Musella, Pasquale; Nessi-Tedaldi, Francesca; Pandolfi, Francesco; Pata, Joosep; Pauss, Felicitas; Perrozzi, Luca; Quittnat, Milena; Rossini, Marco; Schönenberger, Myriam; Starodumov, Andrei; Takahashi, Maiko; Tavolaro, Vittorio Raoul; Theofilatos, Konstantinos; Wallny, Rainer; Aarrestad, Thea Klaeboe; Amsler, Claude; Caminada, Lea; Canelli, Maria Florencia; Chiochia, Vincenzo; De Cosa, Annapaola; Galloni, Camilla; Hinzmann, Andreas; Hreus, Tomas; Kilminster, Benjamin; Lange, Clemens; Ngadiuba, Jennifer; Pinna, Deborah; Rauco, Giorgia; Robmann, Peter; Salerno, Daniel; Yang, Yong; Cardaci, Marco; Chen, Kuan-Hsin; Doan, Thi Hien; Jain, Shilpi; Khurana, Raman; Konyushikhin, Maxim; Kuo, Chia-Ming; Lin, Willis; Lu, Yun-Ju; Pozdnyakov, Andrey; Yu, Shin-Shan; Kumar, Arun; Chang, Paoti; Chang, You-Hao; Chang, Yu-Wei; Chao, Yuan; Chen, Kai-Feng; Chen, Po-Hsun; Dietz, Charles; Fiori, Francesco; Grundler, Ulysses; Hou, George Wei-Shu; Hsiung, Yee; Liu, Yueh-Feng; Lu, Rong-Shyang; Miñano Moya, Mercedes; Petrakou, Eleni; Tsai, Jui-fa; Tzeng, Yeng-Ming; Asavapibhop, Burin; Kovitanggoon, Kittikul; Singh, Gurpreet; Srimanobhas, Norraphat; Suwonjandee, Narumon; Adiguzel, Aytul; Cerci, Salim; Damarseckin, Serdal; Demiroglu, Zuhal Seyma; Dozen, Candan; Dumanoglu, Isa; Gecit, Fehime Hayal; Girgis, Semiray; Gokbulut, Gul; Guler, Yalcin; Gurpinar, Emine; Hos, Ilknur; Kangal, Evrim Ersin; Kayis Topaksu, Aysel; Onengut, Gulsen; Ozcan, Merve; Ozdemir, Kadri; Ozturk, Sertac; Tali, Bayram; Topakli, Huseyin; Zorbilmez, Caglar; Bilin, Bugra; Bilmis, Selcuk; Isildak, Bora; Karapinar, Guler; Yalvac, Metin; Zeyrek, Mehmet; Gülmez, Erhan; Kaya, Mithat; Kaya, Ozlem; Yetkin, Elif Asli; Yetkin, Taylan; Cakir, Altan; Cankocak, Kerem; Sen, Sercan; Vardarlı, Fuat Ilkehan; Grynyov, Boris; Levchuk, Leonid; Sorokin, Pavel; Aggleton, Robin; Ball, Fionn; Beck, Lana; Brooke, James John; Clement, Emyr; Cussans, David; Flacher, Henning; Goldstein, Joel; Grimes, Mark; Heath, Greg P; Heath, Helen F; Jacob, Jeson; Kreczko, Lukasz; Lucas, Chris; Meng, Zhaoxia; Newbold, Dave M; Paramesvaran, Sudarshan; Poll, Anthony; Sakuma, Tai; Seif El Nasr-storey, Sarah; Senkin, Sergey; Smith, Dominic; Smith, Vincent J; Bell, Ken W; Belyaev, Alexander; Brew, Christopher; Brown, Robert M; Calligaris, Luigi; Cieri, Davide; Cockerill, David JA; Coughlan, John A; Harder, Kristian; Harper, Sam; Olaiya, Emmanuel; Petyt, David; Shepherd-Themistocleous, Claire; Thea, Alessandro; Tomalin, Ian R; Williams, Thomas; Worm, Steven; Baber, Mark; Bainbridge, Robert; Buchmuller, Oliver; Bundock, Aaron; Burton, Darren; Casasso, Stefano; Citron, Matthew; Colling, David; Corpe, Louie; Dauncey, Paul; Davies, Gavin; De Wit, Adinda; Della Negra, Michel; Dunne, Patrick; Elwood, Adam; Futyan, David; Hall, Geoffrey; Iles, Gregory; Lane, Rebecca; Lucas, Robyn; Lyons, Louis; Magnan, Anne-Marie; Malik, Sarah; Nash, Jordan; Nikitenko, Alexander; Pela, Joao; Pesaresi, Mark; Raymond, David Mark; Richards, Alexander; Rose, Andrew; Seez, Christopher; Tapper, Alexander; Uchida, Kirika; Vazquez Acosta, Monica; Virdee, Tejinder; Zenz, Seth Conrad; Cole, Joanne; Hobson, Peter R; Khan, Akram; Kyberd, Paul; Leslie, Dawn; Reid, Ivan; Symonds, Philip; Teodorescu, Liliana; Turner, Mark; Borzou, Ahmad; Call, Kenneth; Dittmann, Jay; Hatakeyama, Kenichi; Liu, Hongxuan; Pastika, Nathaniel; Charaf, Otman; Cooper, Seth; Henderson, Conor; Rumerio, Paolo; Arcaro, Daniel; Avetisyan, Aram; Bose, Tulika; Gastler, Daniel; Rankin, Dylan; Richardson, Clint; Rohlf, James; Sulak, Lawrence; Zou, David; Alimena, Juliette; Benelli, Gabriele; Berry, Edmund; Cutts, David; Ferapontov, Alexey; Garabedian, Alex; Hakala, John; Heintz, Ulrich; Jesus, Orduna; Laird, Edward; Landsberg, Greg; Mao, Zaixing; Narain, Meenakshi; Piperov, Stefan; Sagir, Sinan; Syarif, Rizki; Breedon, Richard; Breto, Guillermo; Calderon De La Barca Sanchez, Manuel; Chauhan, Sushil; Chertok, Maxwell; Conway, John; Conway, Rylan; Cox, Peter Timothy; Erbacher, Robin; Funk, Garrett; Gardner, Michael; Ko, Winston; Lander, Richard; Mclean, Christine; Mulhearn, Michael; Pellett, Dave; Pilot, Justin; Ricci-Tam, Francesca; Shalhout, Shalhout; Smith, John; Squires, Michael; Stolp, Dustin; Tripathi, Mani; Wilbur, Scott; Yohay, Rachel; Cousins, Robert; Everaerts, Pieter; Florent, Alice; Hauser, Jay; Ignatenko, Mikhail; Saltzberg, David; Takasugi, Eric; Valuev, Vyacheslav; Weber, Matthias; Burt, Kira; Clare, Robert; Ellison, John Anthony; Gary, J William; Hanson, Gail; Heilman, Jesse; Paneva, Mirena Ivova; Jandir, Pawandeep; Kennedy, Elizabeth; Lacroix, Florent; Long, Owen Rosser; Malberti, Martina; Olmedo Negrete, Manuel; Shrinivas, Amithabh; Wei, Hua; Wimpenny, Stephen; Yates, Brent; Branson, James G; Cerati, Giuseppe Benedetto; Cittolin, Sergio; D'Agnolo, Raffaele Tito; Derdzinski, Mark; Holzner, André; Kelley, Ryan; Klein, Daniel; Letts, James; Macneill, Ian; Olivito, Dominick; Padhi, Sanjay; Pieri, Marco; Sani, Matteo; Sharma, Vivek; Simon, Sean; Tadel, Matevz; Vartak, Adish; Wasserbaech, Steven; Welke, Charles; Würthwein, Frank; Yagil, Avraham; Zevi Della Porta, Giovanni; Bradmiller-Feld, John; Campagnari, Claudio; Dishaw, Adam; Dutta, Valentina; Flowers, Kristen; Franco Sevilla, Manuel; Geffert, Paul; George, Christopher; Golf, Frank; Gouskos, Loukas; Gran, Jason; Incandela, Joe; Mccoll, Nickolas; Mullin, Sam Daniel; Richman, Jeffrey; Stuart, David; Suarez, Indara; West, Christopher; Yoo, Jaehyeok; Anderson, Dustin; Apresyan, Artur; Bornheim, Adolf; Bunn, Julian; Chen, Yi; Duarte, Javier; Mott, Alexander; Newman, Harvey B; Pena, Cristian; Spiropulu, Maria; Vlimant, Jean-Roch; Xie, Si; Zhu, Ren-Yuan; Andrews, Michael Benjamin; Azzolini, Virginia; Calamba, Aristotle; Carlson, Benjamin; Ferguson, Thomas; Paulini, Manfred; Russ, James; Sun, Menglei; Vogel, Helmut; Vorobiev, Igor; Cumalat, John Perry; Ford, William T; Gaz, Alessandro; Jensen, Frank; Johnson, Andrew; Krohn, Michael; Mulholland, Troy; Nauenberg, Uriel; Stenson, Kevin; Wagner, Stephen Robert; Alexander, James; Chatterjee, Avishek; Chaves, Jorge; Chu, Jennifer; Dittmer, Susan; Eggert, Nicholas; Mirman, Nathan; Nicolas Kaufman, Gala; Patterson, Juliet Ritchie; Rinkevicius, Aurelijus; Ryd, Anders; Skinnari, Louise; Soffi, Livia; Sun, Werner; Tan, Shao Min; Teo, Wee Don; Thom, Julia; Thompson, Joshua; Tucker, Jordan; Weng, Yao; Wittich, Peter; Abdullin, Salavat; Albrow, Michael; Apollinari, Giorgio; Banerjee, Sunanda; Bauerdick, Lothar AT; Beretvas, Andrew; Berryhill, Jeffrey; Bhat, Pushpalatha C; Bolla, Gino; Burkett, Kevin; Butler, Joel Nathan; Cheung, Harry; Chlebana, Frank; Cihangir, Selcuk; Elvira, Victor Daniel; Fisk, Ian; Freeman, Jim; Gottschalk, Erik; Gray, Lindsey; Green, Dan; Grünendahl, Stefan; Gutsche, Oliver; Hanlon, Jim; Hare, Daryl; Harris, Robert M; Hasegawa, Satoshi; Hirschauer, James; Hu, Zhen; Jayatilaka, Bodhitha; Jindariani, Sergo; Johnson, Marvin; Joshi, Umesh; Klima, Boaz; Kreis, Benjamin; Lammel, Stephan; Lewis, Jonathan; Linacre, Jacob; Lincoln, Don; Lipton, Ron; Liu, Tiehui; Lopes De Sá, Rafael; Lykken, Joseph; Maeshima, Kaori; Marraffino, John Michael; Maruyama, Sho; Mason, David; McBride, Patricia; Merkel, Petra; Mrenna, Stephen; Nahn, Steve; Newman-Holmes, Catherine; O'Dell, Vivian; Pedro, Kevin; Prokofyev, Oleg; Rakness, Gregory; Sexton-Kennedy, Elizabeth; Soha, Aron; Spalding, William J; Spiegel, Leonard; Stoynev, Stoyan; Strobbe, Nadja; Taylor, Lucas; Tkaczyk, Slawek; Tran, Nhan Viet; Uplegger, Lorenzo; Vaandering, Eric Wayne; Vernieri, Caterina; Verzocchi, Marco; Vidal, Richard; Wang, Michael; Weber, Hannsjoerg Artur; Whitbeck, Andrew; Acosta, Darin; Avery, Paul; Bortignon, Pierluigi; Bourilkov, Dimitri; Brinkerhoff, Andrew; Carnes, Andrew; Carver, Matthew; Curry, David; Das, Souvik; Field, Richard D; Furic, Ivan-Kresimir; Gleyzer, Sergei V; Konigsberg, Jacobo; Korytov, Andrey; Kotov, Khristian; Ma, Peisen; Matchev, Konstantin; Mei, Hualin; Milenovic, Predrag; Mitselmakher, Guenakh; Rank, Douglas; Rossin, Roberto; Shchutska, Lesya; Snowball, Matthew; Sperka, David; Terentyev, Nikolay; Thomas, Laurent; Wang, Jian; Wang, Sean-Jiun; Yelton, John; Hewamanage, Samantha; Linn, Stephan; Markowitz, Pete; Martinez, German; Rodriguez, Jorge Luis; Ackert, Andrew; Adams, Jordon Rowe; Adams, Todd; Askew, Andrew; Bein, Samuel; Bochenek, Joseph; Diamond, Brendan; Haas, Jeff; Hagopian, Sharon; Hagopian, Vasken; Johnson, Kurtis F; Khatiwada, Ajeeta; Prosper, Harrison; Weinberg, Marc; Baarmand, Marc M; Bhopatkar, Vallary; Colafranceschi, Stefano; Hohlmann, Marcus; Kalakhety, Himali; Noonan, Daniel; Roy, Titas; Yumiceva, Francisco; Adams, Mark Raymond; Apanasevich, Leonard; Berry, Douglas; Betts, Russell Richard; Bucinskaite, Inga; Cavanaugh, Richard; Evdokimov, Olga; Gauthier, Lucie; Gerber, Cecilia Elena; Hofman, David Jonathan; Kurt, Pelin; O'Brien, Christine; Sandoval Gonzalez, Irving Daniel; Turner, Paul; Varelas, Nikos; Wu, Zhenbin; Zakaria, Mohammed; Zhang, Jingyu; Bilki, Burak; Clarida, Warren; Dilsiz, Kamuran; Durgut, Süleyman; Gandrajula, Reddy Pratap; Haytmyradov, Maksat; Khristenko, Viktor; Merlo, Jean-Pierre; Mermerkaya, Hamit; Mestvirishvili, Alexi; Moeller, Anthony; Nachtman, Jane; Ogul, Hasan; Onel, Yasar; Ozok, Ferhat; Penzo, Aldo; Snyder, Christina; Tiras, Emrah; Wetzel, James; Yi, Kai; Anderson, Ian; Barnett, Bruce Arnold; Blumenfeld, Barry; Eminizer, Nicholas; Fehling, David; Feng, Lei; Gritsan, Andrei; Maksimovic, Petar; Osherson, Marc; Roskes, Jeffrey; Cocoros, Alice; Sarica, Ulascan; Swartz, Morris; Xiao, Meng; Xin, Yongjie; You, Can; Baringer, Philip; Bean, Alice; Bruner, Christopher; Kenny III, Raymond Patrick; Majumder, Devdatta; Malek, Magdalena; Mcbrayer, William; Murray, Michael; Sanders, Stephen; Stringer, Robert; Wang, Quan; Ivanov, Andrew; Kaadze, Ketino; Khalil, Sadia; Makouski, Mikhail; Maravin, Yurii; Mohammadi, Abdollah; Saini, Lovedeep Kaur; Skhirtladze, Nikoloz; Toda, Sachiko; Lange, David; Rebassoo, Finn; Wright, Douglas; Anelli, Christopher; Baden, Drew; Baron, Owen; Belloni, Alberto; Calvert, Brian; Eno, Sarah Catherine; Ferraioli, Charles; Gomez, Jaime; Hadley, Nicholas John; Jabeen, Shabnam; Jeng, Geng-Yuan; Kellogg, Richard G; Kolberg, Ted; Kunkle, Joshua; Lu, Ying; Mignerey, Alice; Shin, Young Ho; Skuja, Andris; Tonjes, Marguerite; Tonwar, Suresh C; Apyan, Aram; Barbieri, Richard; Baty, Austin; Bi, Ran; Bierwagen, Katharina; Brandt, Stephanie; Busza, Wit; Cali, Ivan Amos; Demiragli, Zeynep; Di Matteo, Leonardo; Gomez Ceballos, Guillelmo; Goncharov, Maxim; Gulhan, Doga; Iiyama, Yutaro; Innocenti, Gian Michele; Klute, Markus; Kovalskyi, Dmytro; Lai, Yue Shi; Lee, Yen-Jie; Levin, Andrew; Luckey, Paul David; Marini, Andrea Carlo; Mcginn, Christopher; Mironov, Camelia; Narayanan, Siddharth; Niu, Xinmei; Paus, Christoph; Roland, Christof; Roland, Gunther; Salfeld-Nebgen, Jakob; Stephans, George; Sumorok, Konstanty; Varma, Mukund; Velicanu, Dragos; Veverka, Jan; Wang, Jing; Wang, Ta-Wei; Wyslouch, Bolek; Yang, Mingming; Zhukova, Victoria; Benvenuti, Alberto; Dahmes, Bryan; Evans, Andrew; Finkel, Alexey; Gude, Alexander; Hansen, Peter; Kalafut, Sean; Kao, Shih-Chuan; Klapoetke, Kevin; Kubota, Yuichi; Lesko, Zachary; Mans, Jeremy; Nourbakhsh, Shervin; Ruckstuhl, Nicole; Rusack, Roger; Tambe, Norbert; Turkewitz, Jared; Acosta, John Gabriel; Oliveros, Sandra; Avdeeva, Ekaterina; Bartek, Rachel; Bloom, Kenneth; Bose, Suvadeep; Claes, Daniel R; Dominguez, Aaron; Fangmeier, Caleb; Gonzalez Suarez, Rebeca; Kamalieddin, Rami; Knowlton, Dan; Kravchenko, Ilya; Meier, Frank; Monroy, Jose; Ratnikov, Fedor; Siado, Joaquin Emilo; Snow, Gregory R; Alyari, Maral; Dolen, James; George, Jimin; Godshalk, Andrew; Harrington, Charles; Iashvili, Ia; Kaisen, Josh; Kharchilava, Avto; Kumar, Ashish; Rappoccio, Salvatore; Roozbahani, Bahareh; Alverson, George; Barberis, Emanuela; Baumgartel, Darin; Chasco, Matthew; Hortiangtham, Apichart; Massironi, Andrea; Morse, David Michael; Nash, David; Orimoto, Toyoko; Teixeira De Lima, Rafael; Trocino, Daniele; Wang, Ren-Jie; Wood, Darien; Zhang, Jinzhong; Bhattacharya, Saptaparna; Hahn, Kristan Allan; Kubik, Andrew; Low, Jia Fu; Mucia, Nicholas; Odell, Nathaniel; Pollack, Brian; Schmitt, Michael Henry; Sung, Kevin; Trovato, Marco; Velasco, Mayda; Dev, Nabarun; Hildreth, Michael; Jessop, Colin; Karmgard, Daniel John; Kellams, Nathan; Lannon, Kevin; Marinelli, Nancy; Meng, Fanbo; Mueller, Charles; Musienko, Yuri; Planer, Michael; Reinsvold, Allison; Ruchti, Randy; Smith, Geoffrey; Taroni, Silvia; Valls, Nil; Wayne, Mitchell; Wolf, Matthias; Woodard, Anna; Antonelli, Louis; Brinson, Jessica; Bylsma, Ben; Durkin, Lloyd Stanley; Flowers, Sean; Hart, Andrew; Hill, Christopher; Hughes, Richard; Ji, Weifeng; Ling, Ta-Yung; Liu, Bingxuan; Luo, Wuming; Puigh, Darren; Rodenburg, Marissa; Winer, Brian L; Wulsin, Howard Wells; Driga, Olga; Elmer, Peter; Hardenbrook, Joshua; Hebda, Philip; Koay, Sue Ann; Lujan, Paul; Marlow, Daniel; Medvedeva, Tatiana; Mooney, Michael; Olsen, James; Palmer, Christopher; Piroué, Pierre; Stickland, David; Tully, Christopher; Zuranski, Andrzej; Malik, Sudhir; Barker, Anthony; Barnes, Virgil E; Benedetti, Daniele; Bortoletto, Daniela; Gutay, Laszlo; Jha, Manoj; Jones, Matthew; Jung, Andreas Werner; Jung, Kurt; Kumar, Ajay; Miller, David Harry; Neumeister, Norbert; Radburn-Smith, Benjamin Charles; Shi, Xin; Shipsey, Ian; Silvers, David; Sun, Jian; Svyatkovskiy, Alexey; Wang, Fuqiang; Xie, Wei; Xu, Lingshan; Parashar, Neeti; Stupak, John; Adair, Antony; Akgun, Bora; Chen, Zhenyu; Ecklund, Karl Matthew; Geurts, Frank JM; Guilbaud, Maxime; Li, Wei; Michlin, Benjamin; Northup, Michael; Padley, Brian Paul; Redjimi, Radia; Roberts, Jay; Rorie, Jamal; Tu, Zhoudunming; Zabel, James; Betchart, Burton; Bodek, Arie; de Barbaro, Pawel; Demina, Regina; Eshaq, Yossof; Ferbel, Thomas; Galanti, Mario; Garcia-Bellido, Aran; Han, Jiyeon; Harel, Amnon; Hindrichs, Otto; Khukhunaishvili, Aleko; Lo, Kin Ho; Petrillo, Gianluca; Tan, Ping; Verzetti, Mauro; Chou, John Paul; Contreras-Campana, Emmanuel; Ferencek, Dinko; Gershtein, Yuri; Halkiadakis, Eva; Heindl, Maximilian; Hidas, Dean; Hughes, Elliot; Kaplan, Steven; Kunnawalkam Elayavalli, Raghav; Lath, Amitabh; Nash, Kevin; Saka, Halil; Salur, Sevil; Schnetzer, Steve; Sheffield, David; Somalwar, Sunil; Stone, Robert; Thomas, Scott; Thomassen, Peter; Walker, Matthew; Foerster, Mark; Riley, Grant; Rose, Keith; Spanier, Stefan; Thapa, Krishna; Bouhali, Othmane; Castaneda Hernandez, Alfredo; Celik, Ali; Dalchenko, Mykhailo; De Mattia, Marco; Delgado, Andrea; Dildick, Sven; Eusebi, Ricardo; Gilmore, Jason; Huang, Tao; Kamon, Teruki; Krutelyov, Vyacheslav; Mueller, Ryan; Osipenkov, Ilya; Pakhotin, Yuriy; Patel, Rishi; Perloff, Alexx; Rose, Anthony; Safonov, Alexei; Tatarinov, Aysen; Ulmer, Keith; Akchurin, Nural; Cowden, Christopher; Damgov, Jordan; Dragoiu, Cosmin; Dudero, Phillip Russell; Faulkner, James; Kunori, Shuichi; Lamichhane, Kamal; Lee, Sung Won; Libeiro, Terence; Undleeb, Sonaina; Volobouev, Igor; Appelt, Eric; Delannoy, Andrés G; Greene, Senta; Gurrola, Alfredo; Janjam, Ravi; Johns, Willard; Maguire, Charles; Mao, Yaxian; Melo, Andrew; Ni, Hong; Sheldon, Paul; Tuo, Shengquan; Velkovska, Julia; Xu, Qiao; Arenton, Michael Wayne; Cox, Bradley; Francis, Brian; Goodell, Joseph; Hirosky, Robert; Ledovskoy, Alexander; Li, Hengne; Lin, Chuanzhe; Neu, Christopher; Sinthuprasith, Tutanon; Sun, Xin; Wang, Yanchu; Wolfe, Evan; Wood, John; Xia, Fan; Clarke, Christopher; Harr, Robert; Karchin, Paul Edmund; Kottachchi Kankanamge Don, Chamath; Lamichhane, Pramod; Sturdy, Jared; Belknap, Donald; Carlsmith, Duncan; Cepeda, Maria; Dasu, Sridhara; Dodd, Laura; Duric, Senka; Gomber, Bhawna; Grothe, Monika; Herndon, Matthew; Hervé, Alain; Klabbers, Pamela; Lanaro, Armando; Levine, Aaron; Long, Kenneth; Loveless, Richard; Mohapatra, Ajit; Ojalvo, Isabel; Perry, Thomas; Pierro, Giuseppe Antonio; Polese, Giovanni; Ruggles, Tyler; Sarangi, Tapas; Savin, Alexander; Sharma, Archana; Smith, Nicholas; Smith, Wesley H; Taylor, Devin; Verwilligen, Piet; Woods, Nathaniel

2016-03-09

Measurements of the top quark-antiquark ($\\mathrm{ t \\bar{t} }$) spin correlations and the top quark polarization are presented for $\\mathrm{ t \\bar{t} }$ pairs produced in pp collisions at $\\sqrt{s}= $ 8 TeV. The data correspond to an integrated luminosity of 19.5 fb$^{-1}$ collected with the CMS detector at the LHC. The measurements are performed using events with two oppositely charged leptons (electrons or muons) and two or more jets, where at least one of the jets is identified as originating from a bottom quark. The spin correlations and polarization are measured from the angular distributions of the two selected leptons, both inclusively and differentially, with respect to the invariant mass, rapidity, and transverse momentum of the $\\mathrm{ t \\bar{t} }$ system. The measurements are unfolded to the parton level and found to be in agreement with predictions of the standard model. A search for new physics in the form of anomalous top quark chromo moments is performed. No evidence of new physics is obser...

Assessment of cartilage repair after chondrocyte transplantation with a fibrin-hyaluronan matrix – Correlation of morphological MRI, biochemical T2 mapping and clinical outcome

International Nuclear Information System (INIS)

Eshed, Iris; Trattnig, Siegfried; Sharon, Michal; Arbel, Ron; Nierenberg, Gabriel; Konen, Eli; Yayon, Avner

2012-01-01

Objective: To evaluate change over time of clinical scores, morphological MRI of cartilage appearance and quantitative T2 values after implantation with BioCart™II, a second generation matrix-assisted implantation system. Methods: Thirty-one patients were recruited 6–49 months post surgery for cartilage defect in the femoral condyle. Subjects underwent MRI (morphological and T2-mapping sequences) and completed the International Knee Documentation Committee (IKDC) questionnaire. MRI scans were scored using the MR Observation of Cartilage Repair Tissue (MOCART) system and cartilage T2-mapping values were registered. Analysis included correlation of IKDC scores, MOCART and T2 evaluation with each other, with implant age and with previous surgical intervention history. Results: IKDC score significantly correlated with MOCART score (r = −0.39, p = 0.031), inversely correlated with previous interventions (r = −0.39, p = 0.034) and was significantly higher in patients with longer follow-up time (p = 0.0028). MOCART score was slight, but not significantly higher in patients with longer term implants (p = 0.199). T2 values were significantly lower in patients with longer duration implants (p < 0.001). This trend was repeated in patients with previous interventions, although to a lesser extent. Conclusions: Significant improvement with time from BioCart™II implantation can be expected by IKDC scoring and MRI T2-mapping values. Patients with previous knee operations can also benefit from this procedure.

Quantum criticality and emergence of the T/B scaling in strongly correlated metals

Energy Technology Data Exchange (ETDEWEB)

Watanabe, Shinji [Department of Basic Sciences, Kyushu Institute of Technology, Kitakyushu (Japan); Miyake, Kazumasa [Toyota Physical and Chemical Research Institute, Nagakute (Japan)

2016-02-15

A new type of scaling observed in heavy-electron metal β-YbAlB{sub 4}, where the magnetic susceptibility is expressed as a single scaling function of the ratio of temperature T and magnetic field B over four decades, is examined theoretically. We develop the mode-coupling theory for critical Yb-valence fluctuations under a magnetic field, verifying that the T/B scaling behavior appears near the QCP of the valence transition. Emergence of the T/B scaling indicates the presence of the small characteristic temperature of the critical Yb-valence fluctuation due to the strong local correlation effect. It is discussed that the T/B scaling as well as the unconventional criticality is explained from the viewpoint of the quantum valence criticality in a unified way.

Assessment of correlation energies based on the random-phase approximation

International Nuclear Information System (INIS)

Paier, Joachim; Ren, Xinguo; Rinke, Patrick; Scheffler, Matthias; Scuseria, Gustavo E; Grüneis, Andreas; Kresse, Georg

2012-01-01

The random-phase approximation to the ground state correlation energy (RPA) in combination with exact exchange (EX) has brought the Kohn-Sham (KS) density functional theory one step closer towards a universal, ‘general purpose first-principles method’. In an effort to systematically assess the influence of several correlation energy contributions beyond RPA, this paper presents dissociation energies of small molecules and solids, activation energies for hydrogen transfer and non-hydrogen transfer reactions, as well as reaction energies for a number of common test sets. We benchmark EX + RPA and several flavors of energy functionals going beyond it: second-order screened exchange (SOSEX), single-excitation (SE) corrections, renormalized single-excitation (rSE) corrections and their combinations. Both the SE correction and the SOSEX contribution to the correlation energy significantly improve on the notorious tendency of EX + RPA to underbind. Surprisingly, activation energies obtained using EX + RPA based on a KS reference alone are remarkably accurate. RPA + SOSEX + rSE provides an equal level of accuracy for reaction as well as activation energies and overall gives the most balanced performance, because of which it can be applied to a wide range of systems and chemical reactions. (paper)

Intermuscular and perimuscular fat expansion in obesity correlates with skeletal muscle T cell and macrophage infiltration and insulin resistance

Science.gov (United States)

Khan, Ilvira M.; Dai Perrard, Xiao-Yuan; Brunner, Gerd; Lui, Hua; Sparks, Lauren M.; Smith, Steven R.; Wang, Xukui; Shi, Zheng-Zheng; Lewis, Dorothy E.; Wu, Huaizhu; Ballantyne, Christie M.

2015-01-01

Background/Objectives Limited numbers of studies demonstrated obesity-induced macrophage infiltration in skeletal muscle (SM), but dynamics of immune cell accumulation and contribution of T cells to SM insulin resistance are understudied. Subjects/Methods T cells and macrophage markers were examined in SM of obese humans by RT-PCR. Mice were fed high-fat diet (HFD) for 2–24 weeks, and time course of macrophage and T cell accumulation was assessed by flow cytometry and quantitative RT-PCR. Extramyocellular adipose tissue (EMAT) was quantified by high-resolution micro-CT, and correlation to T cell number in SM was examined. CD11a−/− mice and C57BL/6 mice were treated with CD11a-neutralizing antibody to determine the role of CD11a in T cell accumulation in SM. To investigate the involvement JAK/STAT, the major pathway for T helper I (TH1) cytokine IFNγ? in SM and adipose tissue inflammation and insulin resistance, mice were treated with a JAK1/JAK2 inhibitor, baricitinib. Results Macrophage and T cells markers were upregulated in SM of obese compared with lean humans. SM of obese mice had higher expression of inflammatory cytokines, with macrophages increasing by 2 weeks on HFD and T cells increasing by 8 weeks. The immune cells were localized in EMAT. Micro-CT revealed that EMAT expansion in obese mice correlated with T cell infiltration and insulin resistance. Deficiency or neutralization of CD11a reduced T cell accumulation in SM of obese mice. T cells polarized into a proinflammatory TH1 phenotype, with increased STAT1 phosphorylation in SM of obese mice. In vivo inhibition of JAK/STAT pathway with baricitinib reduced T cell numbers and activation markers in SM and adipose tissue and improved insulin resistance in obese mice. Conclusions Obesity-induced expansion of EMAT in SM was associated with accumulation and proinflammatory polarization of T cells, which may regulate SM metabolic functions through paracrine mechanisms. Obesity-associated SM �

Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

Science.gov (United States)

Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

2015-01-13

Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy.

Altered Autophagy-Associated Genes Expression in T Cells of Oral Lichen Planus Correlated with Clinical Features

Directory of Open Access Journals (Sweden)

Ya-Qin Tan

2016-01-01

Full Text Available Oral lichen planus (OLP is a T cell-mediated inflammatory autoimmune disease. Autophagy has emerged as a fundamental trafficking event in mediating T cell response, which plays crucial roles in innate and adaptive immunity. The present study mainly investigated the mRNA expression of autophagy-associated genes in peripheral blood T cells of OLP patients and evaluated correlations between their expression and the clinical features of OLP. Five differentially expressed autophagy-associated genes were identified by autophagy array. Quantitative real-time RT-PCR results confirmed that IGF1 expression in the peripheral blood T cells of OLP patients was significantly higher than that in controls, especially in female and middle-aged (30–50 years old OLP patients. In addition, ATG9B mRNA levels were significantly lower in nonerosive OLP patients. However, no significant differences were found in the expression of HGS, ESR1, and SNCA between OLP patients and controls. Taken together, dysregulation of T cell autophagy may be involved in immune response of OLP and may be correlated with clinical patterns.

Optimized t-expansion method for the Rabi Hamiltonian

International Nuclear Information System (INIS)

Travenec, Igor; Samaj, Ladislav

2011-01-01

A polemic arose recently about the applicability of the t-expansion method to the calculation of the ground state energy E 0 of the Rabi model. For specific choices of the trial function and very large number of involved connected moments, the t-expansion results are rather poor and exhibit considerable oscillations. In this Letter, we formulate the t-expansion method for trial functions containing two free parameters which capture two exactly solvable limits of the Rabi Hamiltonian. At each order of the t-series, E 0 is assumed to be stationary with respect to the free parameters. A high accuracy of E 0 estimates is achieved for small numbers (5 or 6) of involved connected moments, the relative error being smaller than 10 -4 (0.01%) within the whole parameter space of the Rabi Hamiltonian. A special symmetrization of the trial function enables us to calculate also the first excited energy E 1 , with the relative error smaller than 10 -2 (1%). -- Highlights: → We study the ground state energy of the Rabi Hamiltonian. → We use the t-expansion method with an optimized trial function. → High accuracy of estimates is achieved, the relative error being smaller than 0.01%. → The calculation of the first excited state energy is made. The method has a general applicability.

Deficient regulatory T cell activity and low frequency of IL-17-producing T cells correlate with the extent of cardiomyopathy in human Chagas' disease.

Directory of Open Access Journals (Sweden)

Paulo Marcos Matta Guedes

Full Text Available BACKGROUND: Myocardium damage during Chagas' disease results from the immunological imbalance between pro- and production of anti-inflammatory cytokines and has been explained based on the Th1-Th2 dichotomy and regulatory T cell activity. Recently, we demonstrated that IL-17 produced during experimental T. cruzi infection regulates Th1 cells differentiation and parasite induced myocarditis. Here, we investigated the role of IL-17 and regulatory T cell during human Chagas' disease. METHODOLOGY/PRINCIPAL FINDINGS: First, we observed CD4(+IL-17(+ T cells in culture of peripheral blood mononuclear cells (PBMC from Chagas' disease patients and we evaluated Th1, Th2, Th17 cytokine profile production in the PBMC cells from Chagas' disease patients (cardiomyopathy-free, and with mild, moderate or severe cardiomyopathy cultured with T. cruzi antigen. Cultures of PBMC from patients with moderate and severe cardiomyopathy produced high levels of TNF-α, IFN-γ and low levels of IL-10, when compared to mild cardiomyopathy or cardiomyopathy-free patients. Flow cytometry analysis showed higher CD4(+IL-17(+ cells in PBMC cultured from patients without or with mild cardiomyopathy, in comparison to patients with moderate or severe cardiomyopathy. We then analyzed the presence and function of regulatory T cells in all patients. All groups of Chagas' disease patients presented the same frequency of CD4(+CD25(+ regulatory T cells. However, CD4(+CD25(+ T cells from patients with mild cardiomyopathy or cardiomyopathy-free showed higher suppressive activity than those with moderate and severe cardiomyopathy. IFN-γ levels during chronic Chagas' disease are inversely correlated to the LVEF (P = 0.007, r = -0.614, while regulatory T cell activity is directly correlated with LVEF (P = 0.022, r = 0.500. CONCLUSION/SIGNIFICANCE: These results indicate that reduced production of the cytokines IL-10 and IL-17 in association with high levels of IFN-γ and TNF

Correlation and agreement of a digital and conventional method to measure arch parameters.

Science.gov (United States)

Nawi, Nes; Mohamed, Alizae Marny; Marizan Nor, Murshida; Ashar, Nor Atika

2018-01-01

The aim of the present study was to determine the overall reliability and validity of arch parameters measured digitally compared to conventional measurement. A sample of 111 plaster study models of Down syndrome (DS) patients were digitized using a blue light three-dimensional (3D) scanner. Digital and manual measurements of defined parameters were performed using Geomagic analysis software (Geomagic Studio 2014 software, 3D Systems, Rock Hill, SC, USA) on digital models and with a digital calliper (Tuten, Germany) on plaster study models. Both measurements were repeated twice to validate the intraexaminer reliability based on intraclass correlation coefficients (ICCs) using the independent t test and Pearson's correlation, respectively. The Bland-Altman method of analysis was used to evaluate the agreement of the measurement between the digital and plaster models. No statistically significant differences (p > 0.05) were found between the manual and digital methods when measuring the arch width, arch length, and space analysis. In addition, all parameters showed a significant correlation coefficient (r ≥ 0.972; p digital and manual measurements. Furthermore, a positive agreement between digital and manual measurements of the arch width (90-96%), arch length and space analysis (95-99%) were also distinguished using the Bland-Altman method. These results demonstrate that 3D blue light scanning and measurement software are able to precisely produce 3D digital model and measure arch width, arch length, and space analysis. The 3D digital model is valid to be used in various clinical applications.

T2* relaxometry of fetal brain at 1.5 Tesla using a motion tolerant method.

Science.gov (United States)

Vasylechko, Serge; Malamateniou, Christina; Nunes, Rita G; Fox, Matthew; Allsop, Joanna; Rutherford, Mary; Rueckert, Daniel; Hajnal, Joseph V

2015-05-01

The aim of this study was to determine T2* values for the fetal brain in utero and to compare them with previously reported values in preterm and term neonates. Knowledge of T2* may be useful for assessing brain development, brain abnormalities, and for optimizing functional imaging studies. Maternal respiration and unpredictable fetal motion mean that conventional multishot acquisition techniques used in adult T2* relaxometry studies are not practical. Single shot multiecho echo planar imaging was used as a rapid method for measuring fetal T2* by effectively freezing intra-slice motion. T2* determined from a sample of 24 subjects correlated negatively with gestational age with mean values of 220 ms (±45) for frontal white matter, 159 ms (±32) for thalamic gray matter, and 236 ms (±45) for occipital white matter. Fetal T2* values are higher than those previously reported for preterm neonates and decline with a consistent trend across gestational age. The data suggest that longer than usual echo times or direct T2* measurement should be considered when performing fetal fMRI to reach optimal BOLD sensitivity. © 2014 Wiley Periodicals, Inc.

Development of a first-principles code based on the screened KKR method for large super-cells

International Nuclear Information System (INIS)

Doi, S; Ogura, M; Akai, H

2013-01-01

The procedures of performing first-principles electronic structure calculation using the Korringa-Kohn-Rostoker (KKR) and the screened KKR methods are reviewed with an emphasis put on their numerical efficiency. It is shown that an iterative matrix inversion combined with a suitable preconditioning greatly improves the computational time of screened KKR method. The method is well parallelized and also has an O(N) scaling property

T-odd correlations in radiative K+l3 decays and chiral perturbation theory

International Nuclear Information System (INIS)

Mueller, E.H.; Kubis, B.; Meissner, U.G.

2006-01-01

The charged kaon decay channel K + l3γ allows for studies of direct CP violation, possibly due to non-standard mechanisms, with the help of T-odd correlation variables. In order to be able to extract a CP-violating signal from experiment, it is necessary to understand all possible standard model phases that also produce T-odd asymmetries. We complement earlier studies by considering strong interaction phases in hadronic structure functions that appear at higher orders in chiral perturbation theory, and we compare our findings to other potential sources of asymmetries. (orig.)

Spatio-temporal image correlation spectroscopy and super-resolution microscopy to quantify molecular dynamics in T cells.

Science.gov (United States)

Ashdown, George W; Owen, Dylan M

2018-02-02

Many cellular processes are regulated by the spatio-temporal organisation of signalling complexes, cytoskeletal components and membranes. One such example is at the T cell immunological synapse where the retrograde flow of cortical filamentous (F)-actin from the synapse periphery drives signalling protein microclusters towards the synapse centre. The density of this mesh however, makes visualisation and analysis of individual actin fibres difficult due to the resolution limit of conventional microscopy. Recently, super-resolution methods such as structured illumination microscopy (SIM) have surpassed this resolution limit. Here, we apply SIM to better visualise the dense cortical actin meshwork in T cell synapses formed against activating, antibody-coated surfaces and image under total-internal reflection fluorescence (TIRF) illumination. To analyse the observed molecular flows, and the relationship between them, we apply spatio-temporal image correlation spectroscopy (STICS) and its cross-correlation variant (STICCS). We show that the dynamic cortical actin mesh can be visualised with unprecedented detail and that STICS/STICCS can output accurate, quantitative maps of molecular flow velocity and directionality from such data. We find that the actin flow can be disrupted using small molecule inhibitors of actin polymerisation. This combination of imaging and quantitative analysis may provide an important new tool for researchers to investigate the molecular dynamics at cellular length scales. Here we demonstrate the retrograde flow of F-actin which may be important for the clustering and dynamics of key signalling proteins within the plasma membrane, a phenomenon which is vital to correct T cell activation and therefore the mounting of an effective immune response. Copyright © 2018. Published by Elsevier Inc.

Correlating tephras and cryptotephras using glass compositional analyses and numerical and statistical methods: Review and evaluation

Science.gov (United States)

Lowe, David J.; Pearce, Nicholas J. G.; Jorgensen, Murray A.; Kuehn, Stephen C.; Tryon, Christian A.; Hayward, Chris L.

2017-11-01

We define tephras and cryptotephras and their components (mainly ash-sized particles of glass ± crystals in distal deposits) and summarize the basis of tephrochronology as a chronostratigraphic correlational and dating tool for palaeoenvironmental, geological, and archaeological research. We then document and appraise recent advances in analytical methods used to determine the major, minor, and trace elements of individual glass shards from tephra or cryptotephra deposits to aid their correlation and application. Protocols developed recently for the electron probe microanalysis of major elements in individual glass shards help to improve data quality and standardize reporting procedures. A narrow electron beam (diameter ∼3-5 μm) can now be used to analyze smaller glass shards than previously attainable. Reliable analyses of 'microshards' (defined here as glass shards T2 test). Randomization tests can be used where distributional assumptions such as multivariate normality underlying parametric tests are doubtful. Compositional data may be transformed and scaled before being subjected to multivariate statistical procedures including calculation of distance matrices, hierarchical cluster analysis, and PCA. Such transformations may make the assumption of multivariate normality more appropriate. A sequential procedure using Mahalanobis distance and the Hotelling two-sample T2 test is illustrated using glass major element data from trachytic to phonolitic Kenyan tephras. All these methods require a broad range of high-quality compositional data which can be used to compare 'unknowns' with reference (training) sets that are sufficiently complete to account for all possible correlatives, including tephras with heterogeneous glasses that contain multiple compositional groups. Currently, incomplete databases are tending to limit correlation efficacy. The development of an open, online global database to facilitate progress towards integrated, high

Measurement of spin correlations in $ \\mathrm{t \\overline{t} } $ production using the matrix element method in the muon+jets final state in pp collisions at $\\sqrt{s} =$ 8 TeV

CERN Document Server

Khachatryan, Vardan; Tumasyan, Armen; Adam, Wolfgang; Aşılar, Ece; Bergauer, Thomas; Brandstetter, Johannes; Brondolin, Erica; Dragicevic, Marko; Erö, Janos; Flechl, Martin; Friedl, Markus; Fruehwirth, Rudolf; Ghete, Vasile Mihai; Hartl, Christian; Hörmann, Natascha; Hrubec, Josef; Jeitler, Manfred; Knünz, Valentin; König, Axel; Krammer, Manfred; Krätschmer, Ilse; Liko, Dietrich; Matsushita, Takashi; Mikulec, Ivan; Rabady, Dinyar; Rahbaran, Babak; Rohringer, Herbert; Schieck, Jochen; Schöfbeck, Robert; Strauss, Josef; Treberer-Treberspurg, Wolfgang; Waltenberger, Wolfgang; Wulz, Claudia-Elisabeth; Mossolov, Vladimir; Shumeiko, Nikolai; Suarez Gonzalez, Juan; Alderweireldt, Sara; Cornelis, Tom; De Wolf, Eddi A; Janssen, Xavier; Knutsson, Albert; Lauwers, Jasper; Luyckx, Sten; Rougny, Romain; Van De Klundert, Merijn; Van Haevermaet, Hans; Van Mechelen, Pierre; Van Remortel, Nick; Van Spilbeeck, Alex; Abu Zeid, Shimaa; Blekman, Freya; D'Hondt, Jorgen; Daci, Nadir; De Bruyn, Isabelle; Deroover, Kevin; Heracleous, Natalie; Keaveney, James; Lowette, Steven; Moreels, Lieselotte; Olbrechts, Annik; Python, Quentin; Strom, Derek; Tavernier, Stefaan; Van Doninck, Walter; Van Mulders, Petra; Van Onsem, Gerrit Patrick; Van Parijs, Isis; Barria, Patrizia; Brun, Hugues; Caillol, Cécile; Clerbaux, Barbara; De Lentdecker, Gilles; Fasanella, Giuseppe; Favart, Laurent; Grebenyuk, Anastasia; Karapostoli, Georgia; Lenzi, Thomas; Léonard, Alexandre; Maerschalk, Thierry; Marinov, Andrey; Perniè, Luca; Randle-conde, Aidan; Reis, Thomas; Seva, Tomislav; Vander Velde, Catherine; Vanlaer, Pascal; Yonamine, Ryo; Zenoni, Florian; Zhang, Fengwangdong; Beernaert, Kelly; Benucci, Leonardo; Cimmino, Anna; Crucy, Shannon; Dobur, Didar; Fagot, Alexis; Garcia, Guillaume; Gul, Muhammad; Mccartin, Joseph; Ocampo Rios, Alberto Andres; Poyraz, Deniz; Ryckbosch, Dirk; Salva Diblen, Sinem; Sigamani, Michael; Strobbe, Nadja; Tytgat, Michael; Van Driessche, Ward; Yazgan, Efe; Zaganidis, Nicolas; Basegmez, Suzan; Beluffi, Camille; Bondu, Olivier; Brochet, Sébastien; Bruno, Giacomo; Caudron, Adrien; Ceard, Ludivine; Da Silveira, Gustavo Gil; Delaere, Christophe; Favart, Denis; Forthomme, Laurent; Giammanco, Andrea; Hollar, Jonathan; Jafari, Abideh; Jez, Pavel; Komm, Matthias; Lemaitre, Vincent; Mertens, Alexandre; Nuttens, Claude; Perrini, Lucia; Pin, Arnaud; Piotrzkowski, Krzysztof; Popov, Andrey; Quertenmont, Loic; Selvaggi, Michele; Vidal Marono, Miguel; Beliy, Nikita; Hammad, Gregory Habib; Aldá Júnior, Walter Luiz; Alves, Gilvan; Brito, Lucas; Correa Martins Junior, Marcos; Hamer, Matthias; Hensel, Carsten; Mora Herrera, Clemencia; Moraes, Arthur; Pol, Maria Elena; Rebello Teles, Patricia; Belchior Batista Das Chagas, Ewerton; Carvalho, Wagner; Chinellato, Jose; Custódio, Analu; Melo Da Costa, Eliza; De Jesus Damiao, Dilson; De Oliveira Martins, Carley; Fonseca De Souza, Sandro; Huertas Guativa, Lina Milena; Malbouisson, Helena; Matos Figueiredo, Diego; Mundim, Luiz; Nogima, Helio; Prado Da Silva, Wanda Lucia; Santoro, Alberto; Sznajder, Andre; Tonelli Manganote, Edmilson José; Vilela Pereira, Antonio; Ahuja, Sudha; Bernardes, Cesar Augusto; De Souza Santos, Angelo; Dogra, Sunil; Tomei, Thiago; De Moraes Gregores, Eduardo; Mercadante, Pedro G; Moon, Chang-Seong; Novaes, Sergio F; Padula, Sandra; Romero Abad, David; Ruiz Vargas, José Cupertino; Aleksandrov, Aleksandar; Hadjiiska, Roumyana; Iaydjiev, Plamen; Rodozov, Mircho; Stoykova, Stefka; Sultanov, Georgi; Vutova, Mariana; Dimitrov, Anton; Glushkov, Ivan; Litov, Leander; Pavlov, Borislav; Petkov, Peicho; Ahmad, Muhammad; Bian, Jian-Guo; Chen, Guo-Ming; Chen, He-Sheng; Chen, Mingshui; Cheng, Tongguang; Du, Ran; Jiang, Chun-Hua; Plestina, Roko; Romeo, Francesco; Shaheen, Sarmad Masood; Tao, Junquan; Wang, Chunjie; Wang, Zheng; Zhang, Huaqiao; Asawatangtrakuldee, Chayanit; Ban, Yong; Li, Qiang; Liu, Shuai; Mao, Yajun; Qian, Si-Jin; Wang, Dayong; Xu, Zijun; Zou, Wei; Avila, Carlos; Cabrera, Andrés; Chaparro Sierra, Luisa Fernanda; Florez, Carlos; Gomez, Juan Pablo; Gomez Moreno, Bernardo; Sanabria, Juan Carlos; Godinovic, Nikola; Lelas, Damir; Puljak, Ivica; Ribeiro Cipriano, Pedro M; Antunovic, Zeljko; Kovac, Marko; Brigljevic, Vuko; Kadija, Kreso; Luetic, Jelena; Micanovic, Sasa; Sudic, Lucija; Attikis, Alexandros; Mavromanolakis, Georgios; Mousa, Jehad; Nicolaou, Charalambos; Ptochos, Fotios; Razis, Panos A; Rykaczewski, Hans; Bodlak, Martin; Finger, Miroslav; Finger Jr, Michael; El Sawy, Mai; El-khateeb, Esraa; Elkafrawy, Tamer; Mohamed, Amr; Salama, Elsayed; Calpas, Betty; Kadastik, Mario; Murumaa, Marion; Raidal, Martti; Tiko, Andres; Veelken, Christian; Eerola, Paula; Pekkanen, Juska; Voutilainen, Mikko; Härkönen, Jaakko; Karimäki, Veikko; Kinnunen, Ritva; Lampén, Tapio; Lassila-Perini, Kati; Lehti, Sami; Lindén, Tomas; Luukka, Panja-Riina; Mäenpää, Teppo; Peltola, Timo; Tuominen, Eija; Tuominiemi, Jorma; Tuovinen, Esa; Wendland, Lauri; Talvitie, Joonas; Tuuva, Tuure; Besancon, Marc; Couderc, Fabrice; Dejardin, Marc; Denegri, Daniel; Fabbro, Bernard; Faure, Jean-Louis; Favaro, Carlotta; Ferri, Federico; Ganjour, Serguei; Givernaud, Alain; Gras, Philippe; Hamel de Monchenault, Gautier; Jarry, Patrick; Locci, Elizabeth; Machet, Martina; Malcles, Julie; Rander, John; Rosowsky, André; Titov, Maksym; Zghiche, Amina; Antropov, Iurii; Baffioni, Stephanie; Beaudette, Florian; Busson, Philippe; Cadamuro, Luca; Chapon, Emilien; Charlot, Claude; Dahms, Torsten; Davignon, Olivier; Filipovic, Nicolas; Florent, Alice; Granier de Cassagnac, Raphael; Lisniak, Stanislav; Mastrolorenzo, Luca; Miné, Philippe; Naranjo, Ivo Nicolas; Nguyen, Matthew; Ochando, Christophe; Ortona, Giacomo; Paganini, Pascal; Pigard, Philipp; Regnard, Simon; Salerno, Roberto; Sauvan, Jean-Baptiste; Sirois, Yves; Strebler, Thomas; Yilmaz, Yetkin; Zabi, Alexandre; Agram, Jean-Laurent; Andrea, Jeremy; Aubin, Alexandre; Bloch, Daniel; Brom, Jean-Marie; Buttignol, Michael; Chabert, Eric Christian; Chanon, Nicolas; Collard, Caroline; Conte, Eric; Coubez, Xavier; Fontaine, Jean-Charles; Gelé, Denis; Goerlach, Ulrich; Goetzmann, Christophe; Le Bihan, Anne-Catherine; Merlin, Jeremie Alexandre; Skovpen, Kirill; Van Hove, Pierre; Gadrat, Sébastien; Beauceron, Stephanie; Bernet, Colin; Boudoul, Gaelle; Bouvier, Elvire; Carrillo Montoya, Camilo Andres; Chierici, Roberto; Contardo, Didier; Courbon, Benoit; Depasse, Pierre; El Mamouni, Houmani; Fan, Jiawei; Fay, Jean; Gascon, Susan; Gouzevitch, Maxime; Ille, Bernard; Lagarde, Francois; Laktineh, Imad Baptiste; Lethuillier, Morgan; Mirabito, Laurent; Pequegnot, Anne-Laure; Perries, Stephane; Ruiz Alvarez, José David; Sabes, David; Sgandurra, Louis; Sordini, Viola; Vander Donckt, Muriel; Verdier, Patrice; Viret, Sébastien; Toriashvili, Tengizi; Lomidze, David; Autermann, Christian; Beranek, Sarah; Edelhoff, Matthias; Feld, Lutz; Heister, Arno; Kiesel, Maximilian Knut; Klein, Katja; Lipinski, Martin; Ostapchuk, Andrey; Preuten, Marius; Raupach, Frank; Schael, Stefan; Schulte, Jan-Frederik; Verlage, Tobias; Weber, Hendrik; Wittmer, Bruno; Zhukov, Valery; Ata, Metin; Brodski, Michael; Dietz-Laursonn, Erik; Duchardt, Deborah; Endres, Matthias; Erdmann, Martin; Erdweg, Sören; Esch, Thomas; Fischer, Robert; Güth, Andreas; Hebbeker, Thomas; Heidemann, Carsten; Hoepfner, Kerstin; Klingebiel, Dennis; Knutzen, Simon; Kreuzer, Peter; Merschmeyer, Markus; Meyer, Arnd; Millet, Philipp; Olschewski, Mark; Padeken, Klaas; Papacz, Paul; Pook, Tobias; Radziej, Markus; Reithler, Hans; Rieger, Marcel; Scheuch, Florian; Sonnenschein, Lars; Teyssier, Daniel; Thüer, Sebastian; Cherepanov, Vladimir; Erdogan, Yusuf; Flügge, Günter; Geenen, Heiko; Geisler, Matthias; Hoehle, Felix; Kargoll, Bastian; Kress, Thomas; Kuessel, Yvonne; Künsken, Andreas; Lingemann, Joschka; Nehrkorn, Alexander; Nowack, Andreas; Nugent, Ian Michael; Pistone, Claudia; Pooth, Oliver; Stahl, Achim; Aldaya Martin, Maria; Asin, Ivan; Bartosik, Nazar; Behnke, Olaf; Behrens, Ulf; Bell, Alan James; Borras, Kerstin; Burgmeier, Armin; Cakir, Altan; Calligaris, Luigi; Campbell, Alan; Choudhury, Somnath; Costanza, Francesco; Diez Pardos, Carmen; Dolinska, Ganna; Dooling, Samantha; Dorland, Tyler; Eckerlin, Guenter; Eckstein, Doris; Eichhorn, Thomas; Flucke, Gero; Gallo, Elisabetta; Garay Garcia, Jasone; Geiser, Achim; Gizhko, Andrii; Gunnellini, Paolo; Hauk, Johannes; Hempel, Maria; Jung, Hannes; Kalogeropoulos, Alexis; Karacheban, Olena; Kasemann, Matthias; Katsas, Panagiotis; Kieseler, Jan; Kleinwort, Claus; Korol, Ievgen; Lange, Wolfgang; Leonard, Jessica; Lipka, Katerina; Lobanov, Artur; Lohmann, Wolfgang; Mankel, Rainer; Marfin, Ihar; Melzer-Pellmann, Isabell-Alissandra; Meyer, Andreas Bernhard; Mittag, Gregor; Mnich, Joachim; Mussgiller, Andreas; Naumann-Emme, Sebastian; Nayak, Aruna; Ntomari, Eleni; Perrey, Hanno; Pitzl, Daniel; Placakyte, Ringaile; Raspereza, Alexei; Roland, Benoit; Sahin, Mehmet Özgür; Saxena, Pooja; Schoerner-Sadenius, Thomas; Schröder, Matthias; Seitz, Claudia; Spannagel, Simon; Trippkewitz, Karim Damun; Walsh, Roberval; Wissing, Christoph; Blobel, Volker; Centis Vignali, Matteo; Draeger, Arne-Rasmus; Erfle, Joachim; Garutti, Erika; Goebel, Kristin; Gonzalez, Daniel; Görner, Martin; Haller, Johannes; Hoffmann, Malte; Höing, Rebekka Sophie; Junkes, Alexandra; Klanner, Robert; Kogler, Roman; Lapsien, Tobias; Lenz, Teresa; Marchesini, Ivan; Marconi, Daniele; Meyer, Mareike; Nowatschin, Dominik; Ott, Jochen; Pantaleo, Felice; Peiffer, Thomas; Perieanu, Adrian; Pietsch, Niklas; Poehlsen, Jennifer; Rathjens, Denis; Sander, Christian; Schettler, Hannes; Schleper, Peter; Schlieckau, Eike; Schmidt, Alexander; Schwandt, Joern; Seidel, Markus; Sola, Valentina; Stadie, Hartmut; Steinbrück, Georg; Tholen, Heiner; Troendle, Daniel; Usai, Emanuele; Vanelderen, Lukas; Vanhoefer, Annika; Vormwald, Benedikt; Akbiyik, Melike; Barth, Christian; Baus, Colin; Berger, Joram; Böser, Christian; Butz, Erik; Chwalek, Thorsten; Colombo, Fabio; De Boer, Wim; Descroix, Alexis; Dierlamm, Alexander; Fink, Simon; Frensch, Felix; Giffels, Manuel; Gilbert, Andrew; Hartmann, Frank; Heindl, Stefan Michael; Husemann, Ulrich; Katkov, Igor; Kornmayer, Andreas; Lobelle Pardo, Patricia; Maier, Benedikt; Mildner, Hannes; Mozer, Matthias Ulrich; Müller, Thomas; Müller, Thomas; Plagge, Michael; Quast, Gunter; Rabbertz, Klaus; Röcker, Steffen; Roscher, Frank; Simonis, Hans-Jürgen; Stober, Fred-Markus Helmut; Ulrich, Ralf; Wagner-Kuhr, Jeannine; Wayand, Stefan; Weber, Marc; Weiler, Thomas; Wöhrmann, Clemens; Wolf, Roger; Anagnostou, Georgios; Daskalakis, Georgios; Geralis, Theodoros; Giakoumopoulou, Viktoria Athina; Kyriakis, Aristotelis; Loukas, Demetrios; Psallidas, Andreas; Topsis-Giotis, Iasonas; Agapitos, Antonis; Kesisoglou, Stilianos; Panagiotou, Apostolos; Saoulidou, Niki; Tziaferi, Eirini; Evangelou, Ioannis; Flouris, Giannis; Foudas, Costas; Kokkas, Panagiotis; Loukas, Nikitas; Manthos, Nikolaos; Papadopoulos, Ioannis; Paradas, Evangelos; Strologas, John; Bencze, Gyorgy; Hajdu, Csaba; Hazi, Andras; Hidas, Pàl; Horvath, Dezso; Sikler, Ferenc; Veszpremi, Viktor; Vesztergombi, Gyorgy; Zsigmond, Anna Julia; Beni, Noemi; Czellar, Sandor; Karancsi, János; Molnar, Jozsef; Szillasi, Zoltan; Bartók, Márton; Makovec, Alajos; Raics, Peter; Trocsanyi, Zoltan Laszlo; Ujvari, Balazs; Mal, Prolay; Mandal, Koushik; Sahoo, Deepak Kumar; Sahoo, Niladribihari; Swain, Sanjay Kumar; Bansal, Sunil; Beri, Suman Bala; Bhatnagar, Vipin; Chawla, Ridhi; Gupta, Ruchi; Bhawandeep, Bhawandeep; Kalsi, Amandeep Kaur; Kaur, Anterpreet; Kaur, Manjit; Kumar, Ramandeep; Mehta, Ankita; Mittal, Monika; Singh, Jasbir; Walia, Genius; Kumar, Ashok; Bhardwaj, Ashutosh; Choudhary, Brajesh C; Garg, Rocky Bala; Kumar, Ajay; Malhotra, Shivali; Naimuddin, Md; Nishu, Nishu; Ranjan, Kirti; Sharma, Ramkrishna; Sharma, Varun; Bhattacharya, Satyaki; Chatterjee, Kalyanmoy; Dey, Sourav; Dutta, Suchandra; Jain, Sandhya; Majumdar, Nayana; Modak, Atanu; Mondal, Kuntal; Mukherjee, Swagata; Mukhopadhyay, Supratik; Roy, Ashim; Roy, Debarati; Roy Chowdhury, Suvankar; Sarkar, Subir; Sharan, Manoj; Abdulsalam, Abdulla; Chudasama, Ruchi; Dutta, Dipanwita; Jha, Vishwajeet; Kumar, Vineet; Mohanty, Ajit Kumar; Pant, Lalit Mohan; Shukla, Prashant; Topkar, Anita; Aziz, Tariq; Banerjee, Sudeshna; Bhowmik, Sandeep; Chatterjee, Rajdeep Mohan; Dewanjee, Ram Krishna; Dugad, Shashikant; Ganguly, Sanmay; Ghosh, Saranya; Guchait, Monoranjan; Gurtu, Atul; Kole, Gouranga; Kumar, Sanjeev; Mahakud, Bibhuprasad; Maity, Manas; Majumder, Gobinda; Mazumdar, Kajari; Mitra, Soureek; Mohanty, Gagan Bihari; Parida, Bibhuti; Sarkar, Tanmay; Sudhakar, Katta; Sur, Nairit; Sutar, Bajrang; Wickramage, Nadeesha; Chauhan, Shubhanshu; Dube, Sourabh; Sharma, Seema; Bakhshiansohi, Hamed; Behnamian, Hadi; Etesami, Seyed Mohsen; Fahim, Ali; Goldouzian, Reza; Khakzad, Mohsen; Mohammadi Najafabadi, Mojtaba; Naseri, Mohsen; Paktinat Mehdiabadi, Saeid; Rezaei Hosseinabadi, Ferdos; Safarzadeh, Batool; Zeinali, Maryam; Felcini, Marta; Grunewald, Martin; Abbrescia, Marcello; Calabria, Cesare; Caputo, Claudio; Colaleo, Anna; Creanza, Donato; Cristella, Leonardo; De Filippis, Nicola; De Palma, Mauro; Fiore, Luigi; Iaselli, Giuseppe; Maggi, Giorgio; Maggi, Marcello; Miniello, Giorgia; My, Salvatore; Nuzzo, Salvatore; Pompili, Alexis; Pugliese, Gabriella; Radogna, Raffaella; Ranieri, Antonio; Selvaggi, Giovanna; Silvestris, Lucia; Venditti, Rosamaria; Verwilligen, Piet; Abbiendi, Giovanni; Battilana, Carlo; Benvenuti, Alberto; Bonacorsi, Daniele; Braibant-Giacomelli, Sylvie; Brigliadori, Luca; Campanini, Renato; Capiluppi, Paolo; Castro, Andrea; Cavallo, Francesca Romana; Chhibra, Simranjit Singh; Codispoti, Giuseppe; Cuffiani, Marco; Dallavalle, Gaetano-Marco; Fabbri, Fabrizio; Fanfani, Alessandra; Fasanella, Daniele; Giacomelli, Paolo; Grandi, Claudio; Guiducci, Luigi; Marcellini, Stefano; Masetti, Gianni; Montanari, Alessandro; Navarria, Francesco; Perrotta, Andrea; Rossi, Antonio; Rovelli, Tiziano; Siroli, Gian Piero; Tosi, Nicolò; Travaglini, Riccardo; Cappello, Gigi; Chiorboli, Massimiliano; Costa, Salvatore; Giordano, Ferdinando; Potenza, Renato; Tricomi, Alessia; Tuve, Cristina; Barbagli, Giuseppe; Ciulli, Vitaliano; Civinini, Carlo; D'Alessandro, Raffaello; Focardi, Ettore; Gonzi, Sandro; Gori, Valentina; Lenzi, Piergiulio; Meschini, Marco; Paoletti, Simone; Sguazzoni, Giacomo; Tropiano, Antonio; Viliani, Lorenzo; Benussi, Luigi; Bianco, Stefano; Fabbri, Franco; Piccolo, Davide; Primavera, Federica; Calvelli, Valerio; Ferro, Fabrizio; Lo Vetere, Maurizio; Monge, Maria Roberta; Robutti, Enrico; Tosi, Silvano; Brianza, Luca; Dinardo, Mauro Emanuele; Fiorendi, Sara; Gennai, Simone; Gerosa, Raffaele; Ghezzi, Alessio; Govoni, Pietro; Malvezzi, Sandra; Manzoni, Riccardo Andrea; Marzocchi, Badder; Menasce, Dario; Moroni, Luigi; Paganoni, Marco; Pedrini, Daniele; Ragazzi, Stefano; Redaelli, Nicola; Tabarelli de Fatis, Tommaso; Buontempo, Salvatore; Cavallo, Nicola; Di Guida, Salvatore; Esposito, Marco; Fabozzi, Francesco; Iorio, Alberto Orso Maria; Lanza, Giuseppe; Lista, Luca; Meola, Sabino; Merola, Mario; Paolucci, Pierluigi; Sciacca, Crisostomo; Thyssen, Filip; Azzi, Patrizia; Bacchetta, Nicola; Benato, Lisa; Bisello, Dario; Boletti, Alessio; Branca, Antonio; Carlin, Roberto; Checchia, Paolo; Dall'Osso, Martino; Dorigo, Tommaso; Dosselli, Umberto; Gasparini, Fabrizio; Gasparini, Ugo; Gozzelino, Andrea; Kanishchev, Konstantin; Lacaprara, Stefano; Margoni, Martino; Meneguzzo, Anna Teresa; Pazzini, Jacopo; Pegoraro, Matteo; Pozzobon, Nicola; Ronchese, Paolo; Simonetto, Franco; Torassa, Ezio; Tosi, Mia; Zanetti, Marco; Zotto, Pierluigi; Zucchetta, Alberto; Zumerle, Gianni; Braghieri, Alessandro; Magnani, Alice; Montagna, Paolo; Ratti, Sergio P; Re, Valerio; Riccardi, Cristina; Salvini, Paola; Vai, Ilaria; Vitulo, Paolo; Alunni Solestizi, Luisa; Biasini, Maurizio; Bilei, Gian Mario; Ciangottini, Diego; Fanò, Livio; Lariccia, Paolo; Mantovani, Giancarlo; Menichelli, Mauro; Saha, Anirban; Santocchia, Attilio; Spiezia, Aniello; Androsov, Konstantin; Azzurri, Paolo; Bagliesi, Giuseppe; Bernardini, Jacopo; Boccali, Tommaso; Broccolo, Giuseppe; Castaldi, Rino; Ciocci, Maria Agnese; Dell'Orso, Roberto; Donato, Silvio; Fedi, Giacomo; Foà, Lorenzo; Giassi, Alessandro; Grippo, Maria Teresa; Ligabue, Franco; Lomtadze, Teimuraz; Martini, Luca; Messineo, Alberto; Palla, Fabrizio; Rizzi, Andrea; Savoy-Navarro, Aurore; Serban, Alin Titus; Spagnolo, Paolo; Squillacioti, Paola; Tenchini, Roberto; Tonelli, Guido; Venturi, Andrea; Verdini, Piero Giorgio; Barone, Luciano; Cavallari, Francesca; D'imperio, Giulia; Del Re, Daniele; Diemoz, Marcella; Gelli, Simone; Jorda, Clara; Longo, Egidio; Margaroli, Fabrizio; Meridiani, Paolo; Organtini, Giovanni; Paramatti, Riccardo; Preiato, Federico; Rahatlou, Shahram; Rovelli, Chiara; Santanastasio, Francesco; Traczyk, Piotr; Amapane, Nicola; Arcidiacono, Roberta; Argiro, Stefano; Arneodo, Michele; Bellan, Riccardo; Biino, Cristina; Cartiglia, Nicolo; Costa, Marco; Covarelli, Roberto; Degano, Alessandro; Dellacasa, Giulio; Demaria, Natale; Finco, Linda; Mariotti, Chiara; Maselli, Silvia; Migliore, Ernesto; Monaco, Vincenzo; Monteil, Ennio; Musich, Marco; Obertino, Maria Margherita; Pacher, Luca; Pastrone, Nadia; Pelliccioni, Mario; Pinna Angioni, Gian Luca; Ravera, Fabio; Romero, Alessandra; Ruspa, Marta; Sacchi, Roberto; Solano, Ada; Staiano, Amedeo; Tamponi, Umberto; Belforte, Stefano; Candelise, Vieri; Casarsa, Massimo; Cossutti, Fabio; Della Ricca, Giuseppe; Gobbo, Benigno; La Licata, Chiara; Marone, Matteo; Schizzi, Andrea; Zanetti, Anna; Kropivnitskaya, Anna; Nam, Soon-Kwon; Kim, Dong Hee; Kim, Gui Nyun; Kim, Min Suk; Kong, Dae Jung; Lee, Sangeun; Oh, Young Do; Sakharov, Alexandre; Son, Dong-Chul; Brochero Cifuentes, Javier Andres; Kim, Hyunsoo; Kim, Tae Jeong; Ryu, Min Sang; Song, Sanghyeon; Choi, Suyong; Go, Yeonju; Gyun, Dooyeon; Hong, Byung-Sik; Jo, Mihee; Kim, Hyunchul; Kim, Yongsun; Lee, Byounghoon; Lee, Kisoo; Lee, Kyong Sei; Lee, Songkyo; Park, Sung Keun; Roh, Youn; Yoo, Hwi Dong; Choi, Minkyoo; Kim, Hyunyong; Kim, Ji Hyun; Lee, Jason Sang Hun; Park, Inkyu; Ryu, Geonmo; Choi, Young-Il; Goh, Junghwan; Kim, Donghyun; Kwon, Eunhyang; Lee, Jongseok; Yu, Intae; Juodagalvis, Andrius; Vaitkus, Juozas; Ahmed, Ijaz; Ibrahim, Zainol Abidin; Komaragiri, Jyothsna Rani; Md Ali, Mohd Adli Bin; Mohamad Idris, Faridah; Wan Abdullah, Wan Ahmad Tajuddin; Yusli, Mohd Nizam; Casimiro Linares, Edgar; Castilla-Valdez, Heriberto; De La Cruz-Burelo, Eduard; Heredia-De La Cruz, Ivan; Hernandez-Almada, Alberto; Lopez-Fernandez, Ricardo; Sánchez Hernández, Alberto; Carrillo Moreno, Salvador; Vazquez Valencia, Fabiola; Pedraza, Isabel; Salazar Ibarguen, Humberto Antonio; Morelos Pineda, Antonio; Krofcheck, David; Butler, Philip H; Ahmad, Ashfaq; Ahmad, Muhammad; Hassan, Qamar; Hoorani, Hafeez R; Khan, Wajid Ali; Khurshid, Taimoor; Shoaib, Muhammad; Bialkowska, Helena; Bluj, Michal; Boimska, Bożena; Frueboes, Tomasz; Górski, Maciej; Kazana, Malgorzata; Nawrocki, Krzysztof; Romanowska-Rybinska, Katarzyna; Szleper, Michal; Zalewski, Piotr; Brona, Grzegorz; Bunkowski, Karol; Byszuk, Adrian; Doroba, Krzysztof; Kalinowski, Artur; Konecki, Marcin; Krolikowski, Jan; Misiura, Maciej; Olszewski, Michal; Walczak, Marek; Bargassa, Pedrame; Beirão Da Cruz E Silva, Cristóvão; Di Francesco, Agostino; Faccioli, Pietro; Ferreira Parracho, Pedro Guilherme; Gallinaro, Michele; Leonardo, Nuno; Lloret Iglesias, Lara; Nguyen, Federico; Rodrigues Antunes, Joao; Seixas, Joao; Toldaiev, Oleksii; Vadruccio, Daniele; Varela, Joao; Vischia, Pietro; Afanasiev, Serguei; Bunin, Pavel; Gavrilenko, Mikhail; Golutvin, Igor; Gorbunov, Ilya; Kamenev, Alexey; Karjavin, Vladimir; Konoplyanikov, Viktor; Lanev, Alexander; Malakhov, Alexander; Matveev, Viktor; Moisenz, Petr; Palichik, Vladimir; Perelygin, Victor; Shmatov, Sergey; Shulha, Siarhei; Skatchkov, Nikolai; Smirnov, Vitaly; Zarubin, Anatoli; Golovtsov, Victor; Ivanov, Yury; Kim, Victor; Kuznetsova, Ekaterina; Levchenko, Petr; Murzin, Victor; Oreshkin, Vadim; Smirnov, Igor; Sulimov, Valentin; Uvarov, Lev; Vavilov, Sergey; Vorobyev, Alexey; Andreev, Yuri; Dermenev, Alexander; Gninenko, Sergei; Golubev, Nikolai; Karneyeu, Anton; Kirsanov, Mikhail; Krasnikov, Nikolai; Pashenkov, Anatoli; Tlisov, Danila; Toropin, Alexander; Epshteyn, Vladimir; Gavrilov, Vladimir; Lychkovskaya, Natalia; Popov, Vladimir; Pozdnyakov, Ivan; Safronov, Grigory; Spiridonov, Alexander; Vlasov, Evgueni; Zhokin, Alexander; Bylinkin, Alexander; Andreev, Vladimir; Azarkin, Maksim; Dremin, Igor; Kirakosyan, Martin; Leonidov, Andrey; Mesyats, Gennady; Rusakov, Sergey V; Vinogradov, Alexey; Baskakov, Alexey; Belyaev, Andrey; Boos, Edouard; Bunichev, Viacheslav; Dubinin, Mikhail; Dudko, Lev; Ershov, Alexander; Klyukhin, Vyacheslav; Korneeva, Natalia; Lokhtin, Igor; Miagkov, Igor; Obraztsov, Stepan; Perfilov, Maxim; Petrushanko, Sergey; Savrin, Viktor; Azhgirey, Igor; Bayshev, Igor; Bitioukov, Sergei; Kachanov, Vassili; Kalinin, Alexey; Konstantinov, Dmitri; Krychkine, Victor; Petrov, Vladimir; Ryutin, Roman; Sobol, Andrei; Tourtchanovitch, Leonid; Troshin, Sergey; Tyurin, Nikolay; Uzunian, Andrey; Volkov, Alexey; Adzic, Petar; Ekmedzic, Marko; Milosevic, Jovan; Rekovic, Vladimir; Alcaraz Maestre, Juan; Calvo, Enrique; Cerrada, Marcos; Chamizo Llatas, Maria; Colino, Nicanor; De La Cruz, Begona; Delgado Peris, Antonio; Domínguez Vázquez, Daniel; Escalante Del Valle, Alberto; Fernandez Bedoya, Cristina; Fernández Ramos, Juan Pablo; Flix, Jose; Fouz, Maria Cruz; Garcia-Abia, Pablo; Gonzalez Lopez, Oscar; Goy Lopez, Silvia; Hernandez, Jose M; Josa, Maria Isabel; Navarro De Martino, Eduardo; Pérez-Calero Yzquierdo, Antonio María; Puerta Pelayo, Jesus; Quintario Olmeda, Adrián; Redondo, Ignacio; Romero, Luciano; Senghi Soares, Mara; Albajar, Carmen; de Trocóniz, Jorge F; Missiroli, Marino; Moran, Dermot; Cuevas, Javier; Fernandez Menendez, Javier; Folgueras, Santiago; Gonzalez Caballero, Isidro; Palencia Cortezon, Enrique; Vizan Garcia, Jesus Manuel; Cabrillo, Iban Jose; Calderon, Alicia; Castiñeiras De Saa, Juan Ramon; De Castro Manzano, Pablo; Duarte Campderros, Jordi; Fernandez, Marcos; Garcia-Ferrero, Juan; Gomez, Gervasio; Lopez Virto, Amparo; Marco, Jesus; Marco, Rafael; Martinez Rivero, Celso; Matorras, Francisco; Munoz Sanchez, Francisca Javiela; Piedra Gomez, Jonatan; Rodrigo, Teresa; Rodríguez-Marrero, Ana Yaiza; Ruiz-Jimeno, Alberto; Scodellaro, Luca; Vila, Ivan; Vilar Cortabitarte, Rocio; Abbaneo, Duccio; Auffray, Etiennette; Auzinger, Georg; Bachtis, Michail; Baillon, Paul; Ball, Austin; Barney, David; Benaglia, Andrea; Bendavid, Joshua; Benhabib, Lamia; Benitez, Jose F; Berruti, Gaia Maria; Bloch, Philippe; Bocci, Andrea; Bonato, Alessio; Botta, Cristina; Breuker, Horst; Camporesi, Tiziano; Castello, Roberto; Cerminara, Gianluca; Colafranceschi, Stefano; D'Alfonso, Mariarosaria; D'Enterria, David; Dabrowski, Anne; Daponte, Vincenzo; David Tinoco Mendes, Andre; De Gruttola, Michele; De Guio, Federico; De Roeck, Albert; De Visscher, Simon; Di Marco, Emanuele; Dobson, Marc; Dordevic, Milos; Dorney, Brian; Du Pree, Tristan; Dünser, Marc; Dupont, Niels; Elliott-Peisert, Anna; Franzoni, Giovanni; Funk, Wolfgang; Gigi, Dominique; Gill, Karl; Giordano, Domenico; Girone, Maria; Glege, Frank; Guida, Roberto; Gundacker, Stefan; Guthoff, Moritz; Hammer, Josef; Harris, Philip; Hegeman, Jeroen; Innocente, Vincenzo; Janot, Patrick; Kirschenmann, Henning; Kortelainen, Matti J; Kousouris, Konstantinos; Krajczar, Krisztian; Lecoq, Paul; Lourenco, Carlos; Lucchini, Marco Toliman; Magini, Nicolo; Malgeri, Luca; Mannelli, Marcello; Martelli, Arabella; Masetti, Lorenzo; Meijers, Frans; Mersi, Stefano; Meschi, Emilio; Moortgat, Filip; Morovic, Srecko; Mulders, Martijn; Nemallapudi, Mythra Varun; Neugebauer, Hannes; Orfanelli, Styliani; Orsini, Luciano; Pape, Luc; Perez, Emmanuelle; Peruzzi, Marco; Petrilli, Achille; Petrucciani, Giovanni; Pfeiffer, Andreas; Piparo, Danilo; Racz, Attila; Rolandi, Gigi; Rovere, Marco; Ruan, Manqi; Sakulin, Hannes; Schäfer, Christoph; Schwick, Christoph; Sharma, Archana; Silva, Pedro; Simon, Michal; Sphicas, Paraskevas; Spiga, Daniele; Steggemann, Jan; Stieger, Benjamin; Stoye, Markus; Takahashi, Yuta; Treille, Daniel; Triossi, Andrea; Tsirou, Andromachi; Veres, Gabor Istvan; Wardle, Nicholas; Wöhri, Hermine Katharina; Zagoździńska, Agnieszka; Zeuner, Wolfram Dietrich; Bertl, Willi; Deiters, Konrad; Erdmann, Wolfram; Horisberger, Roland; Ingram, Quentin; Kaestli, Hans-Christian; Kotlinski, Danek; Langenegger, Urs; Renker, Dieter; Rohe, Tilman; Bachmair, Felix; Bäni, Lukas; Bianchini, Lorenzo; Buchmann, Marco-Andrea; Casal, Bruno; Dissertori, Günther; Dittmar, Michael; Donegà, Mauro; Eller, Philipp; Grab, Christoph; Heidegger, Constantin; Hits, Dmitry; Hoss, Jan; Kasieczka, Gregor; Lustermann, Werner; Mangano, Boris; Marionneau, Matthieu; Martinez Ruiz del Arbol, Pablo; Masciovecchio, Mario; Meister, Daniel; Micheli, Francesco; Musella, Pasquale; Nessi-Tedaldi, Francesca; Pandolfi, Francesco; Pata, Joosep; Pauss, Felicitas; Perrozzi, Luca; Quittnat, Milena; Rossini, Marco; Starodumov, Andrei; Takahashi, Maiko; Tavolaro, Vittorio Raoul; Theofilatos, Konstantinos; Wallny, Rainer; Aarrestad, Thea Klaeboe; Amsler, Claude; Caminada, Lea; Canelli, Maria Florencia; Chiochia, Vincenzo; De Cosa, Annapaola; Galloni, Camilla; Hinzmann, Andreas; Hreus, Tomas; Kilminster, Benjamin; Lange, Clemens; Ngadiuba, Jennifer; Pinna, Deborah; Robmann, Peter; Ronga, Frederic Jean; Salerno, Daniel; Yang, Yong; Cardaci, Marco; Chen, Kuan-Hsin; Doan, Thi Hien; Jain, Shilpi; Khurana, Raman; Konyushikhin, Maxim; Kuo, Chia-Ming; Lin, Willis; Lu, Yun-Ju; Yu, Shin-Shan; Kumar, Arun; Bartek, Rachel; Chang, Paoti; Chang, You-Hao; Chang, Yu-Wei; Chao, Yuan; Chen, Kai-Feng; Chen, Po-Hsun; Dietz, Charles; Fiori, Francesco; Grundler, Ulysses; Hou, George Wei-Shu; Hsiung, Yee; Liu, Yueh-Feng; Lu, Rong-Shyang; Miñano Moya, Mercedes; Petrakou, Eleni; Tsai, Jui-fa; Tzeng, Yeng-Ming; Asavapibhop, Burin; Kovitanggoon, Kittikul; Singh, Gurpreet; Srimanobhas, Norraphat; Suwonjandee, Narumon; Adiguzel, Aytul; Cerci, Salim; Demiroglu, Zuhal Seyma; Dozen, Candan; Dumanoglu, Isa; Girgis, Semiray; Gokbulut, Gul; Guler, Yalcin; Gurpinar, Emine; Hos, Ilknur; Kangal, Evrim Ersin; Kayis Topaksu, Aysel; Onengut, Gulsen; Ozdemir, Kadri; Ozturk, Sertac; Tali, Bayram; Topakli, Huseyin; Vergili, Mehmet; Zorbilmez, Caglar; Akin, Ilina Vasileva; Bilin, Bugra; Bilmis, Selcuk; Isildak, Bora; Karapinar, Guler; Yalvac, Metin; Zeyrek, Mehmet; Yetkin, Elif Asli; Gülmez, Erhan; Kaya, Mithat; Kaya, Ozlem; Yetkin, Taylan; Cankocak, Kerem; Sen, Sercan; Vardarlı, Fuat Ilkehan; Grynyov, Boris; Levchuk, Leonid; Sorokin, Pavel; Aggleton, Robin; Ball, Fionn; Beck, Lana; Brooke, James John; Clement, Emyr; Cussans, David; Flacher, Henning; Goldstein, Joel; Grimes, Mark; Heath, Greg P; Heath, Helen F; Jacob, Jeson; Kreczko, Lukasz; Lucas, Chris; Meng, Zhaoxia; Newbold, Dave M; Paramesvaran, Sudarshan; Poll, Anthony; Sakuma, Tai; Seif El Nasr-storey, Sarah; Senkin, Sergey; Smith, Dominic; Smith, Vincent J; Bell, Ken W; Belyaev, Alexander; Brew, Christopher; Brown, Robert M; Cieri, Davide; Cockerill, David JA; Coughlan, John A; Harder, Kristian; Harper, Sam; Olaiya, Emmanuel; Petyt, David; Shepherd-Themistocleous, Claire; Thea, Alessandro; Tomalin, Ian R; Williams, Thomas; Womersley, William John; Worm, Steven; Baber, Mark; Bainbridge, Robert; Buchmuller, Oliver; Bundock, Aaron; Burton, Darren; Casasso, Stefano; Citron, Matthew; Colling, David; Corpe, Louie; Cripps, Nicholas; Dauncey, Paul; Davies, Gavin; De Wit, Adinda; Della Negra, Michel; Dunne, Patrick; Elwood, Adam; Ferguson, William; Fulcher, Jonathan; Futyan, David; Hall, Geoffrey; Iles, Gregory; Kenzie, Matthew; Lane, Rebecca; Lucas, Robyn; Lyons, Louis; Magnan, Anne-Marie; Malik, Sarah; Nash, Jordan; Nikitenko, Alexander; Pela, Joao; Pesaresi, Mark; Petridis, Konstantinos; Raymond, David Mark; Richards, Alexander; Rose, Andrew; Seez, Christopher; Tapper, Alexander; Uchida, Kirika; Vazquez Acosta, Monica; Virdee, Tejinder; Zenz, Seth Conrad; Cole, Joanne; Hobson, Peter R; Khan, Akram; Kyberd, Paul; Leggat, Duncan; Leslie, Dawn; Reid, Ivan; Symonds, Philip; Teodorescu, Liliana; Turner, Mark; Borzou, Ahmad; Call, Kenneth; Dittmann, Jay; Hatakeyama, Kenichi; Kasmi, Azeddine; Liu, Hongxuan; Pastika, Nathaniel; Charaf, Otman; Cooper, Seth; Henderson, Conor; Rumerio, Paolo; Avetisyan, Aram; Bose, Tulika; Fantasia, Cory; Gastler, Daniel; Lawson, Philip; Rankin, Dylan; Richardson, Clint; Rohlf, James; St John, Jason; Sulak, Lawrence; Zou, David; Alimena, Juliette; Berry, Edmund; Bhattacharya, Saptaparna; Cutts, David; Dhingra, Nitish; Ferapontov, Alexey; Garabedian, Alex; Hakala, John; Heintz, Ulrich; Laird, Edward; Landsberg, Greg; Mao, Zaixing; Narain, Meenakshi; Piperov, Stefan; Sagir, Sinan; Sinthuprasith, Tutanon; Syarif, Rizki; Breedon, Richard; Breto, Guillermo; Calderon De La Barca Sanchez, Manuel; Chauhan, Sushil; Chertok, Maxwell; Conway, John; Conway, Rylan; Cox, Peter Timothy; Erbacher, Robin; Gardner, Michael; Ko, Winston; Lander, Richard; Mulhearn, Michael; Pellett, Dave; Pilot, Justin; Ricci-Tam, Francesca; Shalhout, Shalhout; Smith, John; Squires, Michael; Stolp, Dustin; Tripathi, Mani; Wilbur, Scott; Yohay, Rachel; Cousins, Robert; Everaerts, Pieter; Farrell, Chris; Hauser, Jay; Ignatenko, Mikhail; Saltzberg, David; Takasugi, Eric; Valuev, Vyacheslav; Weber, Matthias; Burt, Kira; Clare, Robert; Ellison, John Anthony; Gary, J William; Hanson, Gail; Heilman, Jesse; Ivova PANEVA, Mirena; Jandir, Pawandeep; Kennedy, Elizabeth; Lacroix, Florent; Long, Owen Rosser; Luthra, Arun; Malberti, Martina; Olmedo Negrete, Manuel; Shrinivas, Amithabh; Wei, Hua; Wimpenny, Stephen; Yates, Brent; Branson, James G; Cerati, Giuseppe Benedetto; Cittolin, Sergio; D'Agnolo, Raffaele Tito; Holzner, André; Kelley, Ryan; Klein, Daniel; Letts, James; Macneill, Ian; Olivito, Dominick; Padhi, Sanjay; Pieri, Marco; Sani, Matteo; Sharma, Vivek; Simon, Sean; Tadel, Matevz; Vartak, Adish; Wasserbaech, Steven; Welke, Charles; Würthwein, Frank; Yagil, Avraham; Zevi Della Porta, Giovanni; Barge, Derek; Bradmiller-Feld, John; Campagnari, Claudio; Dishaw, Adam; Dutta, Valentina; Flowers, Kristen; Franco Sevilla, Manuel; Geffert, Paul; George, Christopher; Golf, Frank; Gouskos, Loukas; Gran, Jason; Incandela, Joe; Justus, Christopher; Mccoll, Nickolas; Mullin, Sam Daniel; Richman, Jeffrey; Stuart, David; Suarez, Indara; To, Wing; West, Christopher; Yoo, Jaehyeok; Anderson, Dustin; Apresyan, Artur; Bornheim, Adolf; Bunn, Julian; Chen, Yi; Duarte, Javier; Mott, Alexander; Newman, Harvey B; Pena, Cristian; Pierini, Maurizio; Spiropulu, Maria; Vlimant, Jean-Roch; Xie, Si; Zhu, Ren-Yuan; Andrews, Michael Benjamin; Azzolini, Virginia; Calamba, Aristotle; Carlson, Benjamin; Ferguson, Thomas; Paulini, Manfred; Russ, James; Sun, Menglei; Vogel, Helmut; Vorobiev, Igor; Cumalat, John Perry; Ford, William T; Gaz, Alessandro; Jensen, Frank; Johnson, Andrew; Krohn, Michael; Mulholland, Troy; Nauenberg, Uriel; Stenson, Kevin; Wagner, Stephen Robert; Alexander, James; Chatterjee, Avishek; Chaves, Jorge; Chu, Jennifer; Dittmer, Susan; Eggert, Nicholas; Mirman, Nathan; Nicolas Kaufman, Gala; Patterson, Juliet Ritchie; Rinkevicius, Aurelijus; Ryd, Anders; Skinnari, Louise; Soffi, Livia; Sun, Werner; Tan, Shao Min; Teo, Wee Don; Thom, Julia; Thompson, Joshua; Tucker, Jordan; Weng, Yao; Wittich, Peter; Abdullin, Salavat; Albrow, Michael; Anderson, Jacob; Apollinari, Giorgio; Banerjee, Sunanda; Bauerdick, Lothar AT; Beretvas, Andrew; Berryhill, Jeffrey; Bhat, Pushpalatha C; Bolla, Gino; Burkett, Kevin; Butler, Joel Nathan; Cheung, Harry; Chlebana, Frank; Cihangir, Selcuk; Elvira, Victor Daniel; Fisk, Ian; Freeman, Jim; Gottschalk, Erik; Gray, Lindsey; Green, Dan; Grünendahl, Stefan; Gutsche, Oliver; Hanlon, Jim; Hare, Daryl; Harris, Robert M; Hirschauer, James; Hu, Zhen; Jindariani, Sergo; Johnson, Marvin; Joshi, Umesh; Jung, Andreas Werner; Klima, Boaz; Kreis, Benjamin; Kwan, Simon; Lammel, Stephan; Linacre, Jacob; Lincoln, Don; Lipton, Ron; Liu, Tiehui; Lopes De Sá, Rafael; Lykken, Joseph; Maeshima, Kaori; Marraffino, John Michael; Martinez Outschoorn, Verena Ingrid; Maruyama, Sho; Mason, David; McBride, Patricia; Merkel, Petra; Mishra, Kalanand; Mrenna, Stephen; Nahn, Steve; Newman-Holmes, Catherine; O'Dell, Vivian; Pedro, Kevin; Prokofyev, Oleg; Rakness, Gregory; Sexton-Kennedy, Elizabeth; Soha, Aron; Spalding, William J; Spiegel, Leonard; Taylor, Lucas; Tkaczyk, Slawek; Tran, Nhan Viet; Uplegger, Lorenzo; Vaandering, Eric Wayne; Vernieri, Caterina; Verzocchi, Marco; Vidal, Richard; Weber, Hannsjoerg Artur; Whitbeck, Andrew; Yang, Fan; Acosta, Darin; Avery, Paul; Bortignon, Pierluigi; Bourilkov, Dimitri; Carnes, Andrew; Carver, Matthew; Curry, David; Das, Souvik; Di Giovanni, Gian Piero; Field, Richard D; Furic, Ivan-Kresimir; Hugon, Justin; Konigsberg, Jacobo; Korytov, Andrey; Low, Jia Fu; Ma, Peisen; Matchev, Konstantin; Mei, Hualin; Milenovic, Predrag; Mitselmakher, Guenakh; Rank, Douglas; Rossin, Roberto; Shchutska, Lesya; Snowball, Matthew; Sperka, David; Terentyev, Nikolay; Thomas, Laurent; Wang, Jian; Wang, Sean-Jiun; Yelton, John; Hewamanage, Samantha; Linn, Stephan; Markowitz, Pete; Martinez, German; Rodriguez, Jorge Luis; Ackert, Andrew; Adams, Jordon Rowe; Adams, Todd; Askew, Andrew; Bochenek, Joseph; Diamond, Brendan; Haas, Jeff; Hagopian, Sharon; Hagopian, Vasken; Johnson, Kurtis F; Khatiwada, Ajeeta; Prosper, Harrison; Veeraraghavan, Venkatesh; Weinberg, Marc; Baarmand, Marc M; Bhopatkar, Vallary; Hohlmann, Marcus; Kalakhety, Himali; Noonan, Daniel; Roy, Titas; Yumiceva, Francisco; Adams, Mark Raymond; Apanasevich, Leonard; Berry, Douglas; Betts, Russell Richard; Bucinskaite, Inga; Cavanaugh, Richard; Evdokimov, Olga; Gauthier, Lucie; Gerber, Cecilia Elena; Hofman, David Jonathan; Kurt, Pelin; O'Brien, Christine; Sandoval Gonzalez, Irving Daniel; Silkworth, Christopher; Turner, Paul; Varelas, Nikos; Wu, Zhenbin; Zakaria, Mohammed; Bilki, Burak; Clarida, Warren; Dilsiz, Kamuran; Durgut, Süleyman; Gandrajula, Reddy Pratap; Haytmyradov, Maksat; Khristenko, Viktor; Merlo, Jean-Pierre; Mermerkaya, Hamit; Mestvirishvili, Alexi; Moeller, Anthony; Nachtman, Jane; Ogul, Hasan; Onel, Yasar; Ozok, Ferhat; Penzo, Aldo; Snyder, Christina; Tan, Ping; Tiras, Emrah; Wetzel, James; Yi, Kai; Anderson, Ian; Barnett, Bruce Arnold; Blumenfeld, Barry; Fehling, David; Feng, Lei; Gritsan, Andrei; Maksimovic, Petar; Martin, Christopher; Osherson, Marc; Swartz, Morris; Xiao, Meng; Xin, Yongjie; You, Can; Baringer, Philip; Bean, Alice; Benelli, Gabriele; Bruner, Christopher; Kenny III, Raymond Patrick; Majumder, Devdatta; Malek, Magdalena; Murray, Michael; Sanders, Stephen; Stringer, Robert; Wang, Quan; Ivanov, Andrew; Kaadze, Ketino; Khalil, Sadia; Makouski, Mikhail; Maravin, Yurii; Mohammadi, Abdollah; Saini, Lovedeep Kaur; Skhirtladze, Nikoloz; Toda, Sachiko; Lange, David; Rebassoo, Finn; Wright, Douglas; Anelli, Christopher; Baden, Drew; Baron, Owen; Belloni, Alberto; Calvert, Brian; Eno, Sarah Catherine; Ferraioli, Charles; Gomez, Jaime; Hadley, Nicholas John; Jabeen, Shabnam; Kellogg, Richard G; Kolberg, Ted; Kunkle, Joshua; Lu, Ying; Mignerey, Alice; Shin, Young Ho; Skuja, Andris; Tonjes, Marguerite; Tonwar, Suresh C; Apyan, Aram; Barbieri, Richard; Baty, Austin; Bierwagen, Katharina; Brandt, Stephanie; Busza, Wit; Cali, Ivan Amos; Demiragli, Zeynep; Di Matteo, Leonardo; Gomez Ceballos, Guillelmo; Goncharov, Maxim; Gulhan, Doga; Iiyama, Yutaro; Innocenti, Gian Michele; Klute, Markus; Kovalskyi, Dmytro; Lai, Yue Shi; Lee, Yen-Jie; Levin, Andrew; Luckey, Paul David; Marini, Andrea Carlo; Mcginn, Christopher; Mironov, Camelia; Niu, Xinmei; Paus, Christoph; Ralph, Duncan; Roland, Christof; Roland, Gunther; Salfeld-Nebgen, Jakob; Stephans, George; Sumorok, Konstanty; Varma, Mukund; Velicanu, Dragos; Veverka, Jan; Wang, Jing; Wang, Ta-Wei; Wyslouch, Bolek; Yang, Mingming; Zhukova, Victoria; Dahmes, Bryan; Evans, Andrew; Finkel, Alexey; Gude, Alexander; Hansen, Peter; Kalafut, Sean; Kao, Shih-Chuan; Klapoetke, Kevin; Kubota, Yuichi; Lesko, Zachary; Mans, Jeremy; Nourbakhsh, Shervin; Ruckstuhl, Nicole; Rusack, Roger; Tambe, Norbert; Turkewitz, Jared; Acosta, John Gabriel; Oliveros, Sandra; Avdeeva, Ekaterina; Bloom, Kenneth; Bose, Suvadeep; Claes, Daniel R; Dominguez, Aaron; Fangmeier, Caleb; Gonzalez Suarez, Rebeca; Kamalieddin, Rami; Keller, Jason; Knowlton, Dan; Kravchenko, Ilya; Lazo-Flores, Jose; Meier, Frank; Monroy, Jose; Ratnikov, Fedor; Siado, Joaquin Emilo; Snow, Gregory R; Alyari, Maral; Dolen, James; George, Jimin; Godshalk, Andrew; Harrington, Charles; Iashvili, Ia; Kaisen, Josh; Kharchilava, Avto; Kumar, Ashish; Rappoccio, Salvatore; Alverson, George; Barberis, Emanuela; Baumgartel, Darin; Chasco, Matthew; Hortiangtham, Apichart; Massironi, Andrea; Morse, David Michael; Nash, David; Orimoto, Toyoko; Teixeira De Lima, Rafael; Trocino, Daniele; Wang, Ren-Jie; Wood, Darien; Zhang, Jinzhong; Hahn, Kristan Allan; Kubik, Andrew; Mucia, Nicholas; Odell, Nathaniel; Pollack, Brian; Pozdnyakov, Andrey; Schmitt, Michael Henry; Stoynev, Stoyan; Sung, Kevin; Trovato, Marco; Velasco, Mayda; Brinkerhoff, Andrew; Dev, Nabarun; Hildreth, Michael; Jessop, Colin; Karmgard, Daniel John; Kellams, Nathan; Lannon, Kevin; Lynch, Sean; Marinelli, Nancy; Meng, Fanbo; Mueller, Charles; Musienko, Yuri; Pearson, Tessa; Planer, Michael; Reinsvold, Allison; Ruchti, Randy; Smith, Geoffrey; Taroni, Silvia; Valls, Nil; Wayne, Mitchell; Wolf, Matthias; Woodard, Anna; Antonelli, Louis; Brinson, Jessica; Bylsma, Ben; Durkin, Lloyd Stanley; Flowers, Sean; Hart, Andrew; Hill, Christopher; Hughes, Richard; Ji, Weifeng; Kotov, Khristian; Ling, Ta-Yung; Liu, Bingxuan; Luo, Wuming; Puigh, Darren; Rodenburg, Marissa; Winer, Brian L; Wulsin, Howard Wells; Driga, Olga; Elmer, Peter; Hardenbrook, Joshua; Hebda, Philip; Koay, Sue Ann; Lujan, Paul; Marlow, Daniel; Medvedeva, Tatiana; Mooney, Michael; Olsen, James; Palmer, Christopher; Piroué, Pierre; Quan, Xiaohang; Saka, Halil; Stickland, David; Tully, Christopher; Werner, Jeremy Scott; Zuranski, Andrzej; Malik, Sudhir; Barnes, Virgil E; Benedetti, Daniele; Bortoletto, Daniela; Gutay, Laszlo; Jha, Manoj; Jones, Matthew; Jung, Kurt; Kress, Matthew; Miller, David Harry; Neumeister, Norbert; Radburn-Smith, Benjamin Charles; Shi, Xin; Shipsey, Ian; Silvers, David; Sun, Jian; Svyatkovskiy, Alexey; Wang, Fuqiang; Xie, Wei; Xu, Lingshan; Parashar, Neeti; Stupak, John; Adair, Antony; Akgun, Bora; Chen, Zhenyu; Ecklund, Karl Matthew; Geurts, Frank JM; Guilbaud, Maxime; Li, Wei; Michlin, Benjamin; Northup, Michael; Padley, Brian Paul; Redjimi, Radia; Roberts, Jay; Rorie, Jamal; Tu, Zhoudunming; Zabel, James; Betchart, Burton; Bodek, Arie; de Barbaro, Pawel; Demina, Regina; Eshaq, Yossof; Ferbel, Thomas; Galanti, Mario; Garcia-Bellido, Aran; Han, Jiyeon; Harel, Amnon; Hindrichs, Otto; Khukhunaishvili, Aleko; Petrillo, Gianluca; Verzetti, Mauro; Demortier, Luc; Arora, Sanjay; Barker, Anthony; Chou, John Paul; Contreras-Campana, Christian; Contreras-Campana, Emmanuel; Duggan, Daniel; Ferencek, Dinko; Gershtein, Yuri; Gray, Richard; Halkiadakis, Eva; Hidas, Dean; Hughes, Elliot; Kaplan, Steven; Kunnawalkam Elayavalli, Raghav; Lath, Amitabh; Nash, Kevin; Panwalkar, Shruti; Park, Michael; Salur, Sevil; Schnetzer, Steve; Sheffield, David; Somalwar, Sunil; Stone, Robert; Thomas, Scott; Thomassen, Peter; Walker, Matthew; Foerster, Mark; Riley, Grant; Rose, Keith; Spanier, Stefan; York, Andrew; Bouhali, Othmane; Castaneda Hernandez, Alfredo; Dalchenko, Mykhailo; De Mattia, Marco; Delgado, Andrea; Dildick, Sven; Eusebi, Ricardo; Flanagan, Will; Gilmore, Jason; Kamon, Teruki; Krutelyov, Vyacheslav; Mueller, Ryan; Osipenkov, Ilya; Pakhotin, Yuriy; Patel, Rishi; Perloff, Alexx; Rose, Anthony; Safonov, Alexei; Tatarinov, Aysen; Ulmer, Keith; Akchurin, Nural; Cowden, Christopher; Damgov, Jordan; Dragoiu, Cosmin; Dudero, Phillip Russell; Faulkner, James; Kunori, Shuichi; Lamichhane, Kamal; Lee, Sung Won; Libeiro, Terence; Undleeb, Sonaina; Volobouev, Igor; Appelt, Eric; Delannoy, Andrés G; Greene, Senta; Gurrola, Alfredo; Janjam, Ravi; Johns, Willard; Maguire, Charles; Mao, Yaxian; Melo, Andrew; Ni, Hong; Sheldon, Paul; Snook, Benjamin; Tuo, Shengquan; Velkovska, Julia; Xu, Qiao; Arenton, Michael Wayne; Boutle, Sarah; Cox, Bradley; Francis, Brian; Goodell, Joseph; Hirosky, Robert; Ledovskoy, Alexander; Li, Hengne; Lin, Chuanzhe; Neu, Christopher; Sun, Xin; Wang, Yanchu; Wolfe, Evan; Wood, John; Xia, Fan; Clarke, Christopher; Harr, Robert; Karchin, Paul Edmund; Kottachchi Kankanamge Don, Chamath; Lamichhane, Pramod; Sturdy, Jared; Belknap, Donald; Carlsmith, Duncan; Cepeda, Maria; Christian, Allison; Dasu, Sridhara; Dodd, Laura; Duric, Senka; Friis, Evan; Gomber, Bhawna; Grothe, Monika; Hall-Wilton, Richard; Herndon, Matthew; Hervé, Alain; Klabbers, Pamela; Lanaro, Armando; Levine, Aaron; Long, Kenneth; Loveless, Richard; Mohapatra, Ajit; Ojalvo, Isabel; Perry, Thomas; Pierro, Giuseppe Antonio; Polese, Giovanni; Ruggles, Tyler; Sarangi, Tapas; Savin, Alexander; Sharma, Archana; Smith, Nicholas; Smith, Wesley H; Taylor, Devin; Woods, Nathaniel

2016-07-10

The consistency of the spin correlation strength in top quark pair production with the standard model (SM) prediction is tested in the muon+jets final state. The events are selected from pp collisions, collected by the CMS detector, at a centre-of-mass energy of 8 TeV, corresponding to an integrated luminosity of 19.7 fb$^{-1}$. The data are compared with the expectation for the spin correlation predicted by the SM and with the expectation of no correlation. Using a template fit method, the fraction of events that show SM spin correlations is measured to be 0.72 $\\pm$ 0.08 (stat) ${}^{+0.15}_{-0.13}$ (syst), representing the most precise measurement of this quantity in the lepton+jets final state to date.

Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation

Science.gov (United States)

Zhu, Ying; Herbert, John M.

2018-01-01

The "real time" formulation of time-dependent density functional theory (TDDFT) involves integration of the time-dependent Kohn-Sham (TDKS) equation in order to describe the time evolution of the electron density following a perturbation. This approach, which is complementary to the more traditional linear-response formulation of TDDFT, is more efficient for computation of broad-band spectra (including core-excited states) and for systems where the density of states is large. Integration of the TDKS equation is complicated by the time-dependent nature of the effective Hamiltonian, and we introduce several predictor/corrector algorithms to propagate the density matrix, one of which can be viewed as a self-consistent extension of the widely used modified-midpoint algorithm. The predictor/corrector algorithms facilitate larger time steps and are shown to be more efficient despite requiring more than one Fock build per time step, and furthermore can be used to detect a divergent simulation on-the-fly, which can then be halted or else the time step modified.

Comparison of muscle/lean mass measurement methods: correlation with functional and biochemical testing.

Science.gov (United States)

Buehring, B; Siglinsky, E; Krueger, D; Evans, W; Hellerstein, M; Yamada, Y; Binkley, N

2018-03-01

DXA-measured lean mass is often used to assess muscle mass but has limitations. Thus, we compared DXA lean mass with two novel methods-bioelectric impedance spectroscopy and creatine (methyl-d3) dilution. The examined methodologies did not measure lean mass similarly and the correlation with muscle biomarkers/function varied. Muscle function tests predict adverse health outcomes better than lean mass measurement. This may reflect limitations of current mass measurement methods. Newer approaches, e.g., bioelectric impedance spectroscopy (BIS) and creatine (methyl-d3) dilution (D3-C), may more accurately assess muscle mass. We hypothesized that BIS and D3-C measured muscle mass would better correlate with function and bone/muscle biomarkers than DXA measured lean mass. Evaluations of muscle/lean mass, function, and serum biomarkers were obtained in older community-dwelling adults. Mass was assessed by DXA, BIS, and orally administered D3-C. Grip strength, timed up and go, and jump power were examined. Potential muscle/bone serum biomarkers were measured. Mass measurements were compared with functional and serum data using regression analyses; differences between techniques were determined by paired t tests. Mean (SD) age of the 112 (89F/23M) participants was 80.6 (6.0) years. The lean/muscle mass assessments were correlated (.57-.88) but differed (p Lean mass measures were unrelated to the serum biomarkers measured. These three methodologies do not similarly measure muscle/lean mass and should not be viewed as being equivalent. Functional tests assessing maximal muscle strength/power (grip strength and jump power) correlated with all mass measures whereas gait speed was not. None of the selected serum measures correlated with mass. Efforts to optimize muscle mass assessment and identify their relationships with health outcomes are needed.

Hepatic magnetic resonance imaging with T2* mapping of ovariectomized rats: correlation between iron overload and postmenopausal osteoporosis

Energy Technology Data Exchange (ETDEWEB)

Chen, Lingshan; Peng, Xingui; Wang, Yuancheng; Wang, Yaling; Chen, Min; Wang, Qi; Jin, Jiyang [Zhongda Hospital of Southeast University, Department of Radiology, Nanjing (China); Zhu, Zhengqiu [Zhongda Hospital of Southeast University, Department of Endocrinology, Nanjing (China)

2014-07-15

To explore the correlation between liver iron overload and bone mineral density (BMD) in an ovariectomy (OVX) rat model, using liver magnetic resonance (MR)-T2* and dual-energy X-ray absorptiometry (DEXA). Sprague-Dawley rats received deferoxamine (DFO) or phosphate-buffered saline 3 months after bilateral OVX. MRI and DEXA were performed pre- and postoperatively. Five rats per group were killed every month for micro-CT, histopathology and biochemical examinations. Statistical analysis was performed with independent-samples t tests, box plots and Pearson's correlation analysis. At 2 months postoperatively, BMD was significantly lower in the OVX group than in the control group (P < 0.01), corresponding to the increased serum ferritin concentration (SFC; P < 0.01) and liver iron concentration (LIC; P < 0.01). Liver T2* values significantly differed between the two groups at 1 month postoperatively (P < 0.001) and improved 1 month after DFO injection (P < 0.05). These values were significantly and positively correlated with BMD in the control (r = 0.527, P < 0.001) and OVX (r = 0.456, P < 0.001) groups. Liver MRI T2* changed markedly earlier than BMD, LIC and SFC, and correlated well with osteoporosis; it may thus be a valuable early indicator of osteoporosis. (orig.)

Vitrigel-eye irritancy test method using HCE-T cells.

Science.gov (United States)

Yamaguchi, Hiroyuki; Kojima, Hajime; Takezawa, Toshiaki

2013-10-01

We previously reported that the time-dependent relative changes of transepithelial electrical resistance (TEER) after exposing four different chemicals to a human corneal epithelium (HCE) model were well correlated to the potential of ocular irritancy. Meanwhile, we recently developed a collagen vitrigel membrane (CVM) chamber possessing a scaffold composed of high-density collagen fibrils equivalent to connective tissues in vivo as a three-dimensional culture tool. The CVM chamber is useful for biomedical assays and immunohistology using cryosections that are inappropriate to be performed using the conventional Millicell chamber with a polyethylene terephthalate membrane. In this study, we aimed to develop a new eye irritancy test (EIT) method called "Vitrigel-EIT method" that can facilitate to briefly and accurately estimate the widespread irritancy of test chemicals by applying the TEER assay system to a HCE model fabricated in the CVM chamber. HCE-T cells (a HCE-derived cell strain) were cultured in the CVM chamber for 6 days, and consequently, the Vitrigel-HCE model possessing the following characteristics of HCE in vivo was formed: six cell layers with specific protein expressions and their barrier function. Time-dependent profiles of TEER values after exposing 30 test chemicals to the HCE model were converted into the scores of three indexes (time lag, intensity, and plateau level), and each chemical was successfully classified into irritant or nonirritant category by utilizing the criteria for the indexes, resulting in the excellent correlation with Globally Harmonized System of Classification and Labelling of Chemicals (GHS) classification (sensitivity: 100%, specificity: 75%, accuracy: 90%). These data suggest that the widespread eye irritancy of chemicals can be predicted without false negatives by the Vitrigel-EIT method. Interestingly, the disruption of tight junctions was immunohistologically observed after exposing not only irritants but also three

Resolutions of Several Puzzles at Intermediate pT and Recent Developments in Correlation

International Nuclear Information System (INIS)

Hwa, Rudolph C.

2006-01-01

Some of the puzzles on hadron production at intermediate p T found at RHIC are explained as natural consequences of parton recombination. In that framework for hadronization the correlation among hadrons produced in jets can be calculated. Some new results on both near-side and away-side jet structures are presented

Methods of fast, multiple-point in vivo T1 determination

International Nuclear Information System (INIS)

Zhang, Y.; Spigarelli, M.; Fencil, L.E.; Yeung, H.N.

1989-01-01

Two methods of rapid, multiple-point determination of T1 in vivo have been evaluated with a phantom consisting of vials of gel in different Mn + + concentrations. The first method was an inversion-recovery- on-the-fly technique, and the second method used a variable- tip-angle (α) progressive saturation with two sub- sequences of different repetition times. In the first method, 1/T1 was evaluated by an exponential fit. In the second method, 1/T1 was obtained iteratively with a linear fit and then readjusted together with α to a model equation until self-consistency was reached

Evaluation of T1/T2 ratios in a pilot study as a potential biomarker of biopsy: proven benign and malignant breast lesions in correlation with histopathological disease stage.

Science.gov (United States)

Malikova, Marina A; Tkacz, Jaroslaw N; Slanetz, Priscilla J; Guo, Chao-Yu; Aakil, Adam; Jara, Hernan

2017-08-01

Early breast cancer detection is important for intervention and prognosis. Advances in treatment and outcome require diagnostic tools with highly positive predictive value. To study the potential role of quantitative MRI (qMRI) using T1/T2 ratios to differentiate benign from malignant breast lesions. A cross-sectional study of 69 women with 69 known or suspicious breast lesions were scanned with mixed-turbo spin echo pulse sequence. Patients were grouped according to histopathological assessment of disease stage: untreated malignant tumor, treated malignancy and benign disease. Elevated T1/T2 means were observed for biopsy-proven malignant lesions and for malignant lesions treated prior to qMRI with chemotherapy and/or radiation, as compared with benign lesions. The qMRI-obtained T1/T2 ratios correlated with histopathology. Analysis revealed correlation between elevated T1/T2 ratio and disease stage. This could provide valuable complementary information on tissue properties as an additional diagnostic tool.

Correlation between T2* cardiovascular magnetic resonance with left ventricular function and mass in adolescent and adult major thalassemia patients with iron overload.

Science.gov (United States)

Djer, Mulyadi M; Anggriawan, Shirley L; Gatot, Djajadiman; Amalia, Pustika; Sastroasmoro, Sudigdo; Widjaja, Patricia

2013-10-01

to assess for a correlation between T2*CMR with LV function and mass in thalassemic patients with iron overload. a cross-sectional study on thalassemic patients was conducted between July and September 2010 at Cipto Mangunkusumo and Premier Hospitals, Jakarta, Indonesia. Clinical examinations, review of medical charts, electrocardiography, echocardiography, and T2*CMR were performed. Cardiac siderosis was measured by T2*CMR conduction time. Left ventricle diastolic and systolic functions, as well as LV mass index were measured using echocardiography. Correlations between T2*CMR and echocardiography findings, as well as serum ferritin were determined using Pearson's and Spearman's tests. thirty patients aged 13-41 years were enrolled, of whom two-thirds had -thalassemia major and one-third had HbE/-thalassemia. Diastolic dysfunction was identified in 8 patients, whereas systolic function was normal in all patients. Increased LV mass index was found in 3 patients. T2*CMR conduction times ranged from 8.98 to 55.04 ms and a value below 20 ms was demonstrated in 14 patients. There was a statistically significant moderate positive correlation of T2*CMR conduction time with E/A ratio (r = 0.471, P = 0.009), but no correlation was found with LV mass index (r=0.097, P=0.608). A moderate negative correlation was found between T2*CMR and serum ferritin (r = -0.514, P = 0.004), while a moderate negative correlation was found between serum ferritin and E/A ratio (r = -0.425, P = 0.019). T2*CMR myocardial conduction time has a moderate positive correlation with diastolic function, moderate negative correlation with serum ferritin, but not with LV mass index and systolic function.

Serum levels of brain-derived neurotrophicfactor correlate with the number of T2 MRI lesions in multiple sclerosis

Directory of Open Access Journals (Sweden)

E.R. Comini-Frota

2012-01-01

Full Text Available The objective of the present study was to determine if there is a relationship between serum levels of brain-derived neurotrophic factor (BDNF and the number of T2/fluid-attenuated inversion recovery (T2/FLAIR lesions in multiple sclerosis (MS. The use of magnetic resonance imaging (MRI has revolutionized the study of MS. However, MRI has limitations and the use of other biomarkers such as BDNF may be useful for the clinical assessment and the study of the disease. Serum was obtained from 28 MS patients, 18-50 years old (median 38, 21 women, 0.5-10 years (median 5 of disease duration, EDSS 1-4 (median 1.5 and 28 healthy controls, 19-49 years old (median 33, 19 women. BDNF levels were measured by ELISA. T1, T2/FLAIR and gadolinium-enhanced lesions were measured by a trained radiologist. BDNF was reduced in MS patients (median [range] pg/mL; 1160 [352.6-2640] compared to healthy controls (1640 [632.4-4268]; P = 0.03, Mann-Whitney test and was negatively correlated (Spearman correlation test, r = -0.41; P = 0.02 with T2/FLAIR (11-81 lesions, median 42. We found that serum BDNF levels were inversely correlated with the number of T2/FLAIR lesions in patients with MS. BDNF may be a promising biomarker of MS.

CD4+ and Perivascular Foxp3+ T Cells in Glioma Correlate with Angiogenesis and Tumor Progression

Directory of Open Access Journals (Sweden)

Luyan Mu

2017-11-01

Full Text Available BackgroundAngiogenesis and immune cell infiltration are key features of gliomas and their manipulation of the microenvironment, but their prognostic significance remains indeterminate. We evaluate the interconnection between tumor-infiltrating lymphocyte (TIL and tumor blood-vasculatures in the context of glioma progression.MethodsPaired tumor tissues of 44 patients from three tumor-recurrent groups: diffuse astrocytomas (DA recurred as DA, DA recurred as glioblastomas (GBM, and GBM recurred as GBM were evaluated by genetic analysis, immunohistochemistry for tumor blood vessel density, TIL subsets, and clinical outcomes. These cells were geographically divided into perivascular and intratumoral TILs. Associations were examined between these TILs, CD34+ tumor blood vessels, and clinical outcomes. To determine key changes in TIL subsets, microarray data of 15-paired tumors from patients who failed antiangiogenic therapy- bevacizumab, and 16-paired tumors from chemo-naïve recurrent GBM were also evaluated and compared.ResultsUpon recurrence in primary gliomas, similar kinetic changes were found between tumor blood vessels and each TIL subset in all groups, but only CD4+ including Foxp3+ TILs, positively correlated with the density of tumor blood vessels. CD4 was the predominant T cell population based on the expression of gene-transcripts in primary GBMs, and increased activated CD4+ T cells were revealed in Bevacizumab-resistant recurrent tumors (not in chemo-naïve recurrent tumors. Among these TILs, 2/3 of them were found in the perivascular niche; Foxp3+ T cells in these niches not only correlated with the tumor vessels but were also an independent predictor of shortened recurrence-free survival (RFS (HR = 4.199, 95% CI 1.522–11.584, p = 0.006.ConclusionThe minimal intratumoral T cell infiltration and low detection of CD8 transcripts expression in primary GBMs can potentially limit antitumor response. CD4+ and perivascular Foxp3

Isotope correlations for safeguards surveillance and accountancy methods

International Nuclear Information System (INIS)

Persiani, P.J.; Kalimullah.

1983-01-01

Isotope correlations corroborated by experiments, coupled with measurement methods for nuclear material in the fuel cycle have the potential as a safeguards surveillance and accountancy system. The US/DOE/OSS Isotope Correlations for Surveillance and Accountancy Methods (ICSAM) program has been structured into three phases: (1) the analytical development of Isotope Correlation Technique (ICT) for actual power reactor fuel cycles; (2) the development of a dedicated portable ICT computer system for in-field implementation, and (3) the experimental program for measurement of U, Pu isotopics in representative spent fuel-rods of the initial 3 or 4 burnup cycles of the Commonwealth Edison Zion -1 and -2 PWR power plants. Since any particular correlation could generate different curves depending upon the type and positioning of the fuel assembly, a 3-D reactor model and 2-group cross section depletion calculation for the first cycle of the ZION-2 was performed with each fuel assembly as a depletion block. It is found that for a given PWR all assemblies with a unique combination of enrichment zone and number of burnable poison rods (BPRs) generate one coincident curve. Some correlations are found to generate a single curve for assemblies of all enrichments and number of BPRs. The 8 axial segments of the 3-D calculation generate one coincident curve for each correlation. For some correlations the curve for the full assembly homogenized over core-height deviates from the curve for the 8 axial segments, and for other correlations coincides with the curve for the segments. The former behavior is primarily based on the transmutation lag between the end segment and the middle segments. The experimental implication is that the isotope correlations exhibiting this behavior can be determined by dissolving a full assembly but not by dissolving only an axial segment, or pellets

Some new results on correlation-preserving factor scores prediction methods

NARCIS (Netherlands)

Ten Berge, J.M.F.; Krijnen, W.P.; Wansbeek, T.J.; Shapiro, A.

1999-01-01

Anderson and Rubin and McDonald have proposed a correlation-preserving method of factor scores prediction which minimizes the trace of a residual covariance matrix for variables. Green has proposed a correlation-preserving method which minimizes the trace of a residual covariance matrix for factors.

Kohn condition and exotic Newton-Hooke symmetry in the non-commutative Landau problem

International Nuclear Information System (INIS)

Zhang, P.-M.; Horvathy, P.A.

2012-01-01

N “exotic” [alias non-commutative] particles with masses m a , charges e a and non-commutative parameters θ a , moving in a uniform magnetic field B, separate into center-of-mass and internal motions if Kohn's condition e a /m a =const is supplemented with e a θ a =const. Then the center-of-mass behaves as a single exotic particle carrying the total mass and charge of the system, M and e, and a suitably defined non-commutative parameter Θ. For vanishing electric field off the critical case eΘB≠1, the particles perform the usual cyclotronic motion with modified but equal frequency. The system is symmetric under suitable time-dependent translations which span a (4+2)-parameter centrally-extended subgroup of the “exotic” [i.e., two-parameter centrally-extended] Newton–Hooke group. In the critical case B=B c =(eΘ) −1 the system is frozen into a static “crystal” configuration. Adding a constant electric field, all particles perform, collectively, a cyclotronic motion combined with a drift perpendicular to the electric field when eΘB≠1. For B=B c the cyclotronic motion is eliminated and all particles move, collectively, following the Hall law. Our time-dependent symmetries are reduced to the (2+1)-parameter Heisenberg group of centrally-extended translations.

Fast electronic structure methods for strongly correlated molecular systems

International Nuclear Information System (INIS)

Head-Gordon, Martin; Beran, Gregory J O; Sodt, Alex; Jung, Yousung

2005-01-01

A short review is given of newly developed fast electronic structure methods that are designed to treat molecular systems with strong electron correlations, such as diradicaloid molecules, for which standard electronic structure methods such as density functional theory are inadequate. These new local correlation methods are based on coupled cluster theory within a perfect pairing active space, containing either a linear or quadratic number of pair correlation amplitudes, to yield the perfect pairing (PP) and imperfect pairing (IP) models. This reduces the scaling of the coupled cluster iterations to no worse than cubic, relative to the sixth power dependence of the usual (untruncated) coupled cluster doubles model. A second order perturbation correction, PP(2), to treat the neglected (weaker) correlations is formulated for the PP model. To ensure minimal prefactors, in addition to favorable size-scaling, highly efficient implementations of PP, IP and PP(2) have been completed, using auxiliary basis expansions. This yields speedups of almost an order of magnitude over the best alternatives using 4-center 2-electron integrals. A short discussion of the scope of accessible chemical applications is given

Local Field Response Method Phenomenologically Introducing Spin Correlations

Science.gov (United States)

Tomaru, Tatsuya

2018-03-01

The local field response (LFR) method is a way of searching for the ground state in a similar manner to quantum annealing. However, the LFR method operates on a classical machine, and quantum effects are introduced through a priori information and through phenomenological means reflecting the states during the computations. The LFR method has been treated with a one-body approximation, and therefore, the effect of entanglement has not been sufficiently taken into account. In this report, spin correlations are phenomenologically introduced as one of the effects of entanglement, by which multiple tunneling at anticrossing points is taken into account. As a result, the accuracy of solutions for a 128-bit system increases by 31% compared with that without spin correlations.

Communication: Proton NMR dipolar-correlation effect as a method for investigating segmental diffusion in polymer melts

International Nuclear Information System (INIS)

Lozovoi, A.; Mattea, C.; Stapf, S.; Herrmann, A.; Rössler, E. A.; Fatkullin, N.

2016-01-01

A simple and fast method for the investigation of segmental diffusion in high molar mass polymer melts is presented. The method is based on a special function, called proton dipolar-correlation build-up function, which is constructed from Hahn Echo signals measured at times t and t/2. The initial rise of this function contains additive contributions from both inter- and intramolecular magnetic dipole-dipole interactions. The intermolecular contribution depends on the relative mean squared displacements (MSDs) of polymer segments from different macromolecules, while the intramolecular part reflects segmental reorientations. Separation of both contributions via isotope dilution provides access to segmental displacements in polymer melts at millisecond range, which is hardly accessible by other methods. The feasibility of the method is illustrated by investigating protonated and deuterated polybutadiene melts with molecular mass 196 000 g/mol at different temperatures. The observed exponent of the power law of the segmental MSD is close to 0.32 ± 0.03 at times when the root MSD is in between 45 Å and 75 Å, and the intermolecular proton dipole-dipole contribution to the total proton Hahn Echo NMR signal is larger than 50% and increases with time.

Development and testing of new exchange correlation functionals

DEFF Research Database (Denmark)

Lundgård, Keld Troen

, selectivity or similar of current chemical processes, or to make new technologies economical feasible. Kohn-Sham density functional theory (KS-DFT) has proven to be a powerful theory to find trends in current catalytic materials, which can empower a more informed search for better alternatives. KS-DFT relies...

Flow velocity measurement by using zero-crossing polarity cross correlation method

International Nuclear Information System (INIS)

Xu Chengji; Lu Jinming; Xia Hong

1993-01-01

Using the designed correlation metering system and a high accurate hot-wire anemometer as a calibration device, the experimental study of correlation method in a tunnel was carried out. The velocity measurement of gas flow by using zero-crossing polarity cross correlation method was realized and the experimental results has been analysed

Azimuthal correlations of high-pT photons and hadrons in Au+Au collisions at STAR

International Nuclear Information System (INIS)

Dietel, T.

2006-01-01

The STAR experiment observed a modification of the azimuthal correlations between a trigger particle and associated particles in central Au+Au collisions, where trigger particles with 4 GeV T trigger T trigger <4 GeV were selected. This thesis studies azimuthal correlations between regions of high energy deposition in the electro-magnetic calorimeter as trigger- and charged tracks as associated particles. The data sample had been enriched by online event selection, allowing for the selection of trigger particles with a transverse energy of more than 10 GeV and associated particles with more than 2, 3 or 4 GeV. The trigger particles are a mixture of photon pairs from the decays of neutral pions and single photons, mainly from photon-jet events, with small contributions from other hadron decays and fragmentation photons. (orig.)

Method of vacuum correlation functions: Results and prospects

International Nuclear Information System (INIS)

Badalian, A. M.; Simonov, Yu. A.; Shevchenko, V. I.

2006-01-01

Basic results obtained within the QCD method of vacuum correlation functions over the past 20 years in the context of investigations into strong-interaction physics at the Institute of Theoretical and Experimental Physics (ITEP, Moscow) are formulated Emphasis is placed primarily on the prospects of the general theory developed within QCD by employing both nonperturbative and perturbative methods. On the basis of ab initio arguments, it is shown that the lowest two field correlation functions play a dominant role in QCD dynamics. A quantitative theory of confinement and deconfinement, as well as of the spectra of light and heavy quarkonia, glueballs, and hybrids, is given in terms of these two correlation functions. Perturbation theory in a nonperturbative vacuum (background perturbation theory) plays a significant role, not possessing drawbacks of conventional perturbation theory and leading to the infrared freezing of the coupling constant α s

Strongly Correlated Systems Theoretical Methods

CERN Document Server

Avella, Adolfo

2012-01-01

The volume presents, for the very first time, an exhaustive collection of those modern theoretical methods specifically tailored for the analysis of Strongly Correlated Systems. Many novel materials, with functional properties emerging from macroscopic quantum behaviors at the frontier of modern research in physics, chemistry and materials science, belong to this class of systems. Any technique is presented in great detail by its own inventor or by one of the world-wide recognized main contributors. The exposition has a clear pedagogical cut and fully reports on the most relevant case study where the specific technique showed to be very successful in describing and enlightening the puzzling physics of a particular strongly correlated system. The book is intended for advanced graduate students and post-docs in the field as textbook and/or main reference, but also for other researchers in the field who appreciates consulting a single, but comprehensive, source or wishes to get acquainted, in a as painless as po...

Strongly correlated systems numerical methods

CERN Document Server

Mancini, Ferdinando

2013-01-01

This volume presents, for the very first time, an exhaustive collection of those modern numerical methods specifically tailored for the analysis of Strongly Correlated Systems. Many novel materials, with functional properties emerging from macroscopic quantum behaviors at the frontier of modern research in physics, chemistry and material science, belong to this class of systems. Any technique is presented in great detail by its own inventor or by one of the world-wide recognized main contributors. The exposition has a clear pedagogical cut and fully reports on the most relevant case study where the specific technique showed to be very successful in describing and enlightening the puzzling physics of a particular strongly correlated system. The book is intended for advanced graduate students and post-docs in the field as textbook and/or main reference, but also for other researchers in the field who appreciate consulting a single, but comprehensive, source or wishes to get acquainted, in a as painless as possi...

Functional correlates of TSH, fT3 and fT4 in Alzheimer disease: a F-18 FDG PET/CT study.

Science.gov (United States)

Chiaravalloti, Agostino; Ursini, Francesco; Fiorentini, Alessandro; Barbagallo, Gaetano; Martorana, Alessandro; Koch, Giacomo; Tavolozza, Mario; Schillaci, Orazio

2017-07-24

The present study was aimed to investigate the relationships between thyroid stimulating hormone (TSH), freeT3 (fT3) and freeT4 (fT4) and brain glucose consumption as detectable by means of 2-deoxy-2-(F-18) fluoro-D-glucose (F-18 FDG) Positron Emission Tomography/Computed Tomography (PET/CT) in a selected population with Alzheimer disease (AD). We evaluated 87 subjects (37 males and 50 females, mean age 70 (±6) years old) with AD. All of them were subjected to TSH, fT3 and fT4 assay and to cerebrospinal fluid amyloid (Aβ1-42) and tau [phosphorylated-tau (p-tau) and total-tau (t-tau)] assay prior PET/CT examination. Values for TSH, fT3 and fT4 were in the normal range. The relationships were evaluated by means of statistical parametric mapping (SPM8) using age, sex, MMSE, scholarship and CSF values of amyloid and tau as covariates. We found a significant positive correlation between TSH values and cortical glucose consumption in a wide portion of the anterior cingulate cortex bilaterally (BA32) and left frontal lobe (BA25) (p FWE-corr <0.001; p FDRcorr <0.000; cluster extent 66950). No significant relationships were found between cortical F-18 FDG uptake and T3 and T4 serum levels. The results of our study suggest that a cortical dysfunction in anterior cingulate and frontal lobes may affect serum values of TSH in AD patients.

Explicit hydration of ammonium ion by correlated methods employing molecular tailoring approach

Science.gov (United States)

Singh, Gurmeet; Verma, Rahul; Wagle, Swapnil; Gadre, Shridhar R.

2017-11-01

Explicit hydration studies of ions require accurate estimation of interaction energies. This work explores the explicit hydration of the ammonium ion (NH4+) employing Møller-Plesset second order (MP2) perturbation theory, an accurate yet relatively less expensive correlated method. Several initial geometries of NH4+(H2O)n (n = 4 to 13) clusters are subjected to MP2 level geometry optimisation with correlation consistent aug-cc-pVDZ (aVDZ) basis set. For large clusters (viz. n > 8), molecular tailoring approach (MTA) is used for single point energy evaluation at MP2/aVTZ level for the estimation of MP2 level binding energies (BEs) at complete basis set (CBS) limit. The minimal nature of the clusters upto n ≤ 8 is confirmed by performing vibrational frequency calculations at MP2/aVDZ level of theory, whereas for larger clusters (9 ≤ n ≤ 13) such calculations are effected via grafted MTA (GMTA) method. The zero point energy (ZPE) corrections are done for all the isomers lying within 1 kcal/mol of the lowest energy one. The resulting frequencies in N-H region (2900-3500 cm-1) and in O-H stretching region (3300-3900 cm-1) are in found to be in excellent agreement with the available experimental findings for 4 ≤ n ≤ 13. Furthermore, GMTA is also applied for calculating the BEs of these clusters at coupled cluster singles and doubles with perturbative triples (CCSD(T)) level of theory with aVDZ basis set. This work thus represents an art of the possible on contemporary multi-core computers for studying explicit molecular hydration at correlated level theories.

Study of the orbital correction method

International Nuclear Information System (INIS)

Meserve, R.A.

1976-01-01

Two approximations of interest in atomic, molecular, and solid state physics are explored. First, a procedure for calculating an approximate Green's function for use in perturbation theory is derived. In lowest order it is shown to be equivalent to treating the contribution of the bound states of the unperturbed Hamiltonian exactly and representing the continuum contribution by plane waves orthogonalized to the bound states (OPW's). If the OPW approximation were inadequate, the procedure allows for systematic improvement of the approximation. For comparison purposes an exact but more limited procedure for performing second-order perturbation theory, one that involves solving an inhomogeneous differential equation, is also derived. Second, the Kohn-Sham many-electron formalism is discussed and formulae are derived and discussed for implementing perturbation theory within the formalism so as to find corrections to the total energy of a system through second order in the perturbation. Both approximations were used in the calculation of the polarizability of helium, neon, and argon. The calculation included direct and exchange effects by the Kohn-Sham method and full self-consistency was demanded. The results using the differential equation method yielded excellent agreement with the coupled Hartree-Fock results of others and with experiment. Moreover, the OPW approximation yielded satisfactory comparison with the results of calculation by the exact differential equation method. Finally, both approximations were used in the calculation of properties of hydrogen fluoride and methane. The appendix formulates a procedure using group theory and the internal coordinates of a molecular system to simplify the calculation of vibrational frequencies

Method for numerical simulation of two-term exponentially correlated colored noise

International Nuclear Information System (INIS)

Yilmaz, B.; Ayik, S.; Abe, Y.; Gokalp, A.; Yilmaz, O.

2006-01-01

A method for numerical simulation of two-term exponentially correlated colored noise is proposed. The method is an extension of traditional method for one-term exponentially correlated colored noise. The validity of the algorithm is tested by comparing numerical simulations with analytical results in two physical applications

Semi-Local DFT Functionals with Exact-Exchange-Like Features: Beyond the AK13

Science.gov (United States)

Armiento, Rickard

The Armiento-Kümmel functional from 2013 (AK13) is a non-empirical semi-local exchange functional on generalized gradient approximation form (GGA) in Kohn-Sham (KS) density functional theory (DFT). Recent works have established that AK13 gives improved electronic-structure exchange features over other semi-local methods, with a qualitatively improved orbital description and band structure. For example, the Kohn-Sham band gap is greatly extended, as it is for exact exchange. This talk outlines recent efforts towards new exchange-correlation functionals based on, and extending, the AK13 design ideas. The aim is to improve the quantitative accuracy, the description of energetics, and to address other issues found with the original formulation. Swedish e-Science Research Centre (SeRC).

Correlation between different methods of intra- abdominal pressure ...

African Journals Online (AJOL)

This study aimed to determine the correlation between transvesical ... circumstances may arise where this method is not viable and alternative methods ..... The polycompartment syndrome: A concise state-of-the- art review. ... hypertension in a mixed population of critically ill patients: A multiple-center epidemiological study.

Enumeration of CD4 and CD8 T-cells in HIV infection in Zimbabwe using a manual immunocytochemical method

DEFF Research Database (Denmark)

Gomo, E; Ndhlovu, P; Vennervald, B J

2001-01-01

OBJECTIVES: To enumerate CD4 and CD8 T-cells using the simple and cheap immuno-alkaline phosphatase (IA) method and to compare it with flow cytometry (FC); and to study the effects of duration of sample storage on the IA method results. DESIGN: Method comparison study. SETTING: Blair Research...... Laboratory, Harare, Zimbabwe. SUBJECTS: 41 HIV positive and 11 HIV negative men and women from Harare participating in HIV studies at Blair Research Laboratory, Zimbabwe. MAIN OUTCOME MEASURES: CD4 and CD8 T-cell counts by FC and the IA method. RESULTS: The IA method and FC were highly correlated for CD4...... counts (Spearman rs = 0.91), CD4 percentage (rs = 0.84), CD8 count (rs = 0.83), CD8 percentage (rs = 0.96) and CD4/CD8 ratio (rs = 0.89). However, CD4 cell counts and percentage measured by the IA method were (mean difference +/- SE) 133 +/- 24 cells/microL [corrected] and 6.7 +/- 1.1% higher than those...

Percentages of CD4+CD161+ and CD4−CD8−CD161+ T Cells in the Synovial Fluid Are Correlated with Disease Activity in Rheumatoid Arthritis

Directory of Open Access Journals (Sweden)

Jinlin Miao

2015-01-01

Full Text Available Objective. CD161 has been identified as a marker of human IL-17-producing T cells that are implicated in the pathogenesis of rheumatoid arthritis (RA. This study aimed to investigate the potential link between the percentage of CD161+ T cells and disease activity in RA patients. Methods. Peripheral blood (PB from 54 RA patients and 21 healthy controls was evaluated. Paired synovial fluid (SF (n = 17 was analyzed. CD161 expression levels on CD4+, CD8+, and CD4−CD8− T cells were assessed by flow cytometry. Results. The percentage of CD4+CD161+ T cells in RA SF was higher than RA PB, and it was positively correlated with DAS28, erythrocyte sedimentation rate (ESR, and C-reactive protein (CRP. CD4−CD8−CD161+ T cell percentage was decreased in RA PB and was further reduced in RA SF, and its level in SF was inversely correlated with DAS28, ESR, and CRP. However, CD8+CD161+ T cell percentage was neither changed in RA PB and SF nor correlated with disease activity indices. Conclusion. An increased CD4+CD161+ T cell percentage and a decreased CD4−CD8−CD161+ T cell percentage are present in RA SF and are associated with disease activity, and the accumulation of CD4+CD161+ T cells in SF may contribute to the local inflammation of RA.

Two-Way Gene Interaction From Microarray Data Based on Correlation Methods.

Science.gov (United States)

Alavi Majd, Hamid; Talebi, Atefeh; Gilany, Kambiz; Khayyer, Nasibeh

2016-06-01

Gene networks have generated a massive explosion in the development of high-throughput techniques for monitoring various aspects of gene activity. Networks offer a natural way to model interactions between genes, and extracting gene network information from high-throughput genomic data is an important and difficult task. The purpose of this study is to construct a two-way gene network based on parametric and nonparametric correlation coefficients. The first step in constructing a Gene Co-expression Network is to score all pairs of gene vectors. The second step is to select a score threshold and connect all gene pairs whose scores exceed this value. In the foundation-application study, we constructed two-way gene networks using nonparametric methods, such as Spearman's rank correlation coefficient and Blomqvist's measure, and compared them with Pearson's correlation coefficient. We surveyed six genes of venous thrombosis disease, made a matrix entry representing the score for the corresponding gene pair, and obtained two-way interactions using Pearson's correlation, Spearman's rank correlation, and Blomqvist's coefficient. Finally, these methods were compared with Cytoscape, based on BIND, and Gene Ontology, based on molecular function visual methods; R software version 3.2 and Bioconductor were used to perform these methods. Based on the Pearson and Spearman correlations, the results were the same and were confirmed by Cytoscape and GO visual methods; however, Blomqvist's coefficient was not confirmed by visual methods. Some results of the correlation coefficients are not the same with visualization. The reason may be due to the small number of data.

Noncollinear Spin States for Density Functional Calculations of Open-Shell and Multi-Configurational Systems: Dissociation of MnO and NiO and Barrier Heights of O3, BeH2, and H4.

Science.gov (United States)

Luo, Sijie; Truhlar, Donald G

2013-12-10

When the spins of molecular orbitals are allowed to be aligned with different directions in space rather than being aligned collinearly, the resulting noncollinear spin orbitals add extra flexibility to variational optimization of the orbitals, and solutions obtained with collinear spin orbitals may be unstable with respect to becoming noncollinear in the expanded variational space. The goal of the present work is to explore whether and in what way the molecular orbitals of the Kohn-Sham density functional theory become noncollinear when fully optimized for multi-reference molecules, transition states, and reaction paths. (We note that a noncollinear determinant has intermediate flexibility between a collinear determinant and a linear combination of many collinear determinants with completely independent coefficients. However, the Kohn-Sham method is defined to involve the variational optimization of a single determinant, and a noncollinear determinant represents the limit of complete optimization in the Kohn-Sham scheme.) We compare the results obtained with the noncollinear Kohn-Sham (NKS) scheme to those obtained with the widely used unrestricted Kohn-Sham (UKS) scheme for two types of multi-reference systems. For the dissociation of the MnO and NiO transition metal oxides, we find UKS fails to dissociate to the ground states of neutral atoms, while NKS dissociates to the correct limit and predicts potential energy curves that vary smoothly at intermediate bond lengths. This is due to the instability of UKS solutions at large bond distances. For barrier heights of O3, BeH2, and H4, NKS is shown to stabilize the multi-reference transition states by expanding the variational space. Although the errors vary because they are closely coupled with the capability of the employed exchange-correlation functionals in treating the multi-configurational states, these findings demonstrate that results with collinear spin orbitals should be further scrutinized, and future

3D Rigid Registration by Cylindrical Phase Correlation Method

Czech Academy of Sciences Publication Activity Database

Bican, Jakub; Flusser, Jan

2009-01-01

Roč. 30, č. 10 (2009), s. 914-921 ISSN 0167-8655 R&D Projects: GA MŠk 1M0572; GA ČR GA102/08/1593 Grant - others:GAUK(CZ) 48908 Institutional research plan: CEZ:AV0Z10750506 Keywords : 3D registration * correlation methods * Image registration Subject RIV: BD - Theory of Information Impact factor: 1.303, year: 2009 http://library.utia.cas.cz/separaty/2009/ZOI/bican-3d digit registration by cylindrical phase correlation method.pdf

Immunohistochemical detection and correlation between MHC antigen and cell-mediated immune system in recurrent glioma by APAAP method.

Science.gov (United States)

Miyagi, K; Ingram, M; Techy, G B; Jacques, D B; Freshwater, D B; Sheldon, H

1990-09-01

As part of an on-going clinical trial of immunotherapy for recurrent malignant gliomas, using alkaline phosphatase-anti-alkaline phosphatase method with monoclonal antibodies, we investigated the correlation between expression of the major histocompatibility complex (MHC) and the subpopulation of tumor-infiltrating lymphocytes (TILs) in 38 glioma specimens (20 grade IV, 11 grade III, and 7 grade II) from 33 patients. Thirty specimens (78.9%) were positive to class I MHC antigen and 20 (52.6%) were positive to class II MHC antigen. The correlations between class I MHC antigen expression and the number of infiltrating T8 (p less than 0.01), and also between class II MHC antigen expression and the number of infiltrating T4 (p less than 0.05) were significant. We conclude that TILs are the result of immunoreaction (host-defense mechanism). 31.6% of specimens had perivascular infiltration of T cells. The main infiltrating lymphocyte subset in moderate to marked perivascular cuffing was T4. Our results may indicate that lack of MHC antigen on the glioma cell surface has a share in the poor immunogenicity in glioma-bearing patients. In addition, considering the effector/target ratio, the number of infiltrating lymphocytes against glioma cells was too small, so the immunological intervention seems to be essential in glioma therapy. Previous radiation therapy and chemotherapy, including steroid therapy, did not influence lymphocyte and macrophage infiltration.

Serum levels of brain-derived neurotrophic factor correlate with the number of T2 MRI lesions in multiple sclerosis

International Nuclear Information System (INIS)

Comini-Frota, E.R.; Rodrigues, D.H.; Miranda, E.C.; Brum, D.G.; Kaimen-Maciel, D.R.; Donadi, E.A.; Teixeira, A.L.

2011-01-01

The objective of the present study was to determine if there is a relationship between serum levels of brain-derived neurotrophic factor (BDNF) and the number of T2/fluid-attenuated inversion recovery (T2/FLAIR) lesions in multiple sclerosis (MS). The use of magnetic resonance imaging (MRI) has revolutionized the study of MS. However, MRI has limitations and the use of other biomarkers such as BDNF may be useful for the clinical assessment and the study of the disease. Serum was obtained from 28 MS patients, 18-50 years old (median 38), 21 women, 0.5-10 years (median 5) of disease duration, EDSS 1-4 (median 1.5) and 28 healthy controls, 19-49 years old (median 33), 19 women. BDNF levels were measured by ELISA. T1, T2/FLAIR and gadolinium-enhanced lesions were measured by a trained radiologist. BDNF was reduced in MS patients (median [range] pg/mL; 1160 [352.6-2640]) compared to healthy controls (1640 [632.4-4268]; P = 0.03, Mann-Whitney test) and was negatively correlated (Spearman correlation test, r = -0.41; P = 0.02) with T2/FLAIR (11-81 lesions, median 42). We found that serum BDNF levels were inversely correlated with the number of T2/FLAIR lesions in patients with MS. BDNF may be a promising biomarker of MS

Serum levels of brain-derived neurotrophic factor correlate with the number of T2 MRI lesions in multiple sclerosis

Energy Technology Data Exchange (ETDEWEB)

Comini-Frota, E.R. [Unidade de Neurologia, Hospital Universitário, Universidade Federal de Minas Gerais, Belo Horizonte, MG (Brazil); Rodrigues, D.H. [Laboratório de Imunofarmacologia, Instituto de Ciências Biológicas, Universidade Federal de Minas Gerais, Belo Horizonte, MG (Brazil); Miranda, E.C. [Ecoar Diagnostic Center, Belo Horizonte, MG (Brazil); Brum, D.G. [Hospital das Clínicas,Faculdade de Medicina de Ribeirão Preto,Universidade de São Paulo, Ribeirão Preto, SP (Brazil); Kaimen-Maciel, D.R. [Unidade de Neurologia, Hospital Universitário, Universidade Estadual de Londrina, Londrina, PR (Brazil); Donadi, E.A. [Hospital das Clínicas,Faculdade de Medicina de Ribeirão Preto,Universidade de São Paulo, Ribeirão Preto, SP (Brazil); Teixeira, A.L. [Unidade de Neurologia, Hospital Universitário, Universidade Federal de Minas Gerais, Belo Horizonte, MG (Brazil); Laboratório de Imunofarmacologia, Instituto de Ciências Biológicas, Universidade Federal de Minas Gerais, Belo Horizonte, MG (Brazil)

2011-11-23

The objective of the present study was to determine if there is a relationship between serum levels of brain-derived neurotrophic factor (BDNF) and the number of T2/fluid-attenuated inversion recovery (T2/FLAIR) lesions in multiple sclerosis (MS). The use of magnetic resonance imaging (MRI) has revolutionized the study of MS. However, MRI has limitations and the use of other biomarkers such as BDNF may be useful for the clinical assessment and the study of the disease. Serum was obtained from 28 MS patients, 18-50 years old (median 38), 21 women, 0.5-10 years (median 5) of disease duration, EDSS 1-4 (median 1.5) and 28 healthy controls, 19-49 years old (median 33), 19 women. BDNF levels were measured by ELISA. T1, T2/FLAIR and gadolinium-enhanced lesions were measured by a trained radiologist. BDNF was reduced in MS patients (median [range] pg/mL; 1160 [352.6-2640]) compared to healthy controls (1640 [632.4-4268]; P = 0.03, Mann-Whitney test) and was negatively correlated (Spearman correlation test, r = -0.41; P = 0.02) with T2/FLAIR (11-81 lesions, median 42). We found that serum BDNF levels were inversely correlated with the number of T2/FLAIR lesions in patients with MS. BDNF may be a promising biomarker of MS.

Optimization of methods for the genetic modification of human T cells.

Science.gov (United States)

Bilal, Mahmood Y; Vacaflores, Aldo; Houtman, Jon Cd

2015-11-01

CD4(+) T cells are not only critical in the fight against parasitic, bacterial and viral infections, but are also involved in many autoimmune and pathological disorders. Studies of protein function in human T cells are confined to techniques such as RNA interference (RNAi) owing to ethical reasons and relative simplicity of these methods. However, introduction of RNAi or genes into primary human T cells is often hampered by toxic effects from transfection or transduction methods that yield cell numbers inadequate for downstream assays. Additionally, the efficiency of recombinant DNA expression is frequently low because of multiple factors including efficacy of the method and strength of the targeting RNAs. Here, we describe detailed protocols that will aid in the study of primary human CD4(+) T cells. First, we describe a method for development of effective microRNA/shRNAs using available online algorithms. Second, we illustrate an optimized protocol for high efficacy retroviral or lentiviral transduction of human T-cell lines. Importantly, we demonstrate that activated primary human CD4(+) T cells can be transduced efficiently with lentiviruses, with a highly activated population of T cells receiving the largest number of copies of integrated DNA. We also illustrate a method for efficient lentiviral transduction of hard-to-transduce un-activated primary human CD4(+) T cells. These protocols will significantly assist in understanding the activation and function of human T cells and will ultimately aid in the development or improvement of current drugs that target human CD4(+) T cells.

Effects of different language and tDCS interventions in PPA and their neural correlates

Directory of Open Access Journals (Sweden)

Kyrana Tsapkini

2015-05-01

Results: First, we replicated our previous results obtained with fewer participants: all improved in both tDCS and sham conditions on trained items. Generalization of treatment on untrained items was significant only in tDCS condition. Therapy gains lasted longer in tDCS condition as well. Second, preliminary analyses of rs-fMRI show changes of functional connectivity between written language areas in the tDCS and sham conditions. Conclusions: tDCS represents an increasingly valuable treatment option in language rehabilitation even in neurodegeneration. Late intervention is as beneficial as early intervention but improvement seems more dramatic in early cases. Different possibilities are discussed: tDCS may indeed change the course of the disease, i.e., it may slow down the rate of decline or, language improvement due to tDCS (or delay in language deterioration due to the course of the disease may hold the spread of decline in other cognitive functions, thus, early interventions appear more beneficial. The correlation between functional connectivity and language production outcomes is expected to shed light on how tDCS works in the brains of people with a neurodegenerative disease. Implications of functional connectivity changes between language areas involved in the targeted language function will inform further interventions.

Exact and approximate exchange potentials investigated in terms of their matrix elements with the Kohn-Sham orbitals

International Nuclear Information System (INIS)

Holas, A.; Cinal, M.

2005-01-01

Three approximate exchange potentials of high accuracy v x Y (r), Y=A,B,C, for the density-functional theory applications are obtained by replacing the matrix elements of the exact potential between the Kohn-Sham (KS) orbitals with such elements of the Fock exchange operator (within the virtual-occupied subset only) in three representations found for any local potential. A common identity is the base of these representations. The potential v x C happens to be the same as that derived by Harbola and Sahni, and v x A as that derived by Gritsenko and Baerends, and Della Sala and Goerling. The potentials obtained can be expressed in terms of occupied KS orbitals only. At large r, their asymptotic form -1/r is the same as that of the exact potential. The high quality of these three approximations is demonstrated by direct comparison with the exact potential and using various consistency tests. A common root established for the three approximations could be helpful in finding new and better approximations via modification of identities employed in the present investigation

Expression of K2P5.1 potassium channels on CD4+ T lymphocytes correlates with disease activity in rheumatoid arthritis patients.

Science.gov (United States)

Bittner, Stefan; Bobak, Nicole; Feuchtenberger, Martin; Herrmann, Alexander M; Göbel, Kerstin; Kinne, Raimund W; Hansen, Anker J; Budde, Thomas; Kleinschnitz, Christoph; Frey, Oliver; Tony, Hans-Peter; Wiendl, Heinz; Meuth, Sven G

2011-02-11

CD4+ T cells express K(2P)5.1 (TWIK-related acid-sensitive potassium channel 2 (TASK2); KCNK5), a member of the two-pore domain potassium channel family, which has been shown to influence T cell effector functions. Recently, it was shown that K(2P)5.1 is upregulated upon (autoimmune) T cell stimulation. The aim of this study was to correlate expression levels of K(2P)5.1 on T cells from patients with rheumatoid arthritis (RA) to disease activity in these patients. Expression levels of K(2P)5.1 were measured by RT-PCR in the peripheral blood of 58 patients with RA and correlated with disease activity parameters (C-reactive protein levels, erythrocyte sedimentation rates, disease activity score (DAS28) scores). Twenty patients undergoing therapy change were followed-up for six months. Additionally, synovial fluid and synovial biopsies were investigated for T lymphocytes expressing K(2P)5.1. K(2P)5.1 expression levels in CD4+ T cells show a strong correlation to DAS28 scores in RA patients. Similar correlations were found for serological inflammatory parameters (erythrocyte sedimentation rate, C-reactive protein). In addition, K(2P)5.1 expression levels of synovial fluid-derived T cells are higher compared to peripheral blood T cells. Prospective data in individual patients show a parallel behaviour of K(2P)5.1 expression to disease activity parameters during a longitudinal follow-up for six months. Disease activity in RA patients correlates strongly with K(2P)5.1 expression levels in CD4+ T lymphocytes in the peripheral blood in cross-sectional as well as in longitudinal observations. Further studies are needed to investigate the exact pathophysiological mechanisms and to evaluate the possible use of K(2P)5.1 as a potential biomarker for disease activity and differential diagnosis.

Zeroth order regular approximation approach to electric dipole moment interactions of the electron

Science.gov (United States)

Gaul, Konstantin; Berger, Robert

2017-07-01

A quasi-relativistic two-component approach for an efficient calculation of P ,T -odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex generalized Hartree-Fock and a complex generalized Kohn-Sham scheme within the zeroth order regular approximation. In applications to select heavy-elemental polar diatomic molecular radicals, which are promising candidates for an eEDM experiment, the method is compared to relativistic four-component electron-correlation calculations and confirms values for the effective electric field acting on the unpaired electron for RaF, BaF, YbF, and HgF. The calculations show that purely relativistic effects, involving only the lower component of the Dirac bi-spinor, are well described by treating only the upper component explicitly.

Cross-Correlation-Function-Based Multipath Mitigation Method for Sine-BOC Signals

Directory of Open Access Journals (Sweden)

H. H. Chen

2012-06-01

Full Text Available Global Navigation Satellite Systems (GNSS positioning accuracy indoor and urban canyons environments are greatly affected by multipath due to distortions in its autocorrelation function. In this paper, a cross-correlation function between the received sine phased Binary Offset Carrier (sine-BOC modulation signal and the local signal is studied firstly, and a new multipath mitigation method based on cross-correlation function for sine-BOC signal is proposed. This method is implemented to create a cross-correlation function by designing the modulated symbols of the local signal. The theoretical analysis and simulation results indicate that the proposed method exhibits better multipath mitigation performance compared with the traditional Double Delta Correlator (DDC techniques, especially the medium/long delay multipath signals, and it is also convenient and flexible to implement by using only one correlator, which is the case of low-cost mass-market receivers.

Repair of distal biceps brachii tendon assessed with 3-T magnetic resonance imaging and correlation with functional outcome

Energy Technology Data Exchange (ETDEWEB)

Alemann, Guillaume; Dietsch, Emmanuel [University Hospital of Besancon, Department of Musculoskeletal Imaging, Besancon (France); Gallinet, David; Obert, Laurent [University Hospital of Besancon, Department of Orthopedic Surgery, Besancon (France); Kastler, Bruno; Aubry, Sebastien [University Hospital of Besancon, Department of Musculoskeletal Imaging, Besancon (France); Franche Comte University, I4S Laboratory-EA 4268-IFR 133, Besancon (France)

2015-05-01

Objectives were to study the MRI appearance of the repaired distal biceps tendon (DBT), anatomically reinserted, and to search for a correlation between tendon measurements and functional results. Twenty-five patients (mean age, 49 ± 4.9 years old) who benefited from 3-T MRI follow-up of the elbow after surgical reinsertion of the DBT were retrospectively included and compared to a control group (n = 25; mean age, 48 ± 10 years old). MRI was performed during the month of clinical follow-up and on average 22 months after surgery. Delayed complications (secondary avulsion, new rupture), intratendinous osteoma, tendinous signal on T1-weighted (T1{sub w}) and fat-suppressed proton density-weighted (FS-PD{sub w}) images as well as DBT measurements were recorded. The maximum isometric elbow flexion strength (MEFS) and range of motion of the elbow were assessed. Repaired DBT demonstrated a heterogeneous but normally fibrillar structure. Its low T1{sub w} signal was less pronounced than that of normal tendons, and the FS-PD{sub W} image signal was similar to that of T1{sub w} images. MRI detected seven osteomas (Se = 53 % vs. plain radiography), one textiloma and one secondary avulsion. Repaired DBT measurements were significantly correlated with MEFS (dominant arm R2: 0.38; nondominant arm R2: 0.54); this correlation involved the insertion surface (Δ = -75.7 mm{sup 2}, p = 0.046), transverse diameter (Δ = -2.6 mm, p = 0.018), anteroposterior diameter at the level of the radial head (Δ = -3.9 mm, p = 0.001) and DBT cross-sectional area (Δ = -50.2 mm{sup 2}, p = 0.003). The quality of functional outcome after anatomical elbow rehabilitation of DBT correlates with the extent of tendinous hypertrophy during the healing process. (orig.)

Repair of distal biceps brachii tendon assessed with 3-T magnetic resonance imaging and correlation with functional outcome

International Nuclear Information System (INIS)

Alemann, Guillaume; Dietsch, Emmanuel; Gallinet, David; Obert, Laurent; Kastler, Bruno; Aubry, Sebastien

2015-01-01

Objectives were to study the MRI appearance of the repaired distal biceps tendon (DBT), anatomically reinserted, and to search for a correlation between tendon measurements and functional results. Twenty-five patients (mean age, 49 ± 4.9 years old) who benefited from 3-T MRI follow-up of the elbow after surgical reinsertion of the DBT were retrospectively included and compared to a control group (n = 25; mean age, 48 ± 10 years old). MRI was performed during the month of clinical follow-up and on average 22 months after surgery. Delayed complications (secondary avulsion, new rupture), intratendinous osteoma, tendinous signal on T1-weighted (T1 w ) and fat-suppressed proton density-weighted (FS-PD w ) images as well as DBT measurements were recorded. The maximum isometric elbow flexion strength (MEFS) and range of motion of the elbow were assessed. Repaired DBT demonstrated a heterogeneous but normally fibrillar structure. Its low T1 w signal was less pronounced than that of normal tendons, and the FS-PD W image signal was similar to that of T1 w images. MRI detected seven osteomas (Se = 53 % vs. plain radiography), one textiloma and one secondary avulsion. Repaired DBT measurements were significantly correlated with MEFS (dominant arm R2: 0.38; nondominant arm R2: 0.54); this correlation involved the insertion surface (Δ = -75.7 mm 2 , p = 0.046), transverse diameter (Δ = -2.6 mm, p = 0.018), anteroposterior diameter at the level of the radial head (Δ = -3.9 mm, p = 0.001) and DBT cross-sectional area (Δ = -50.2 mm 2 , p = 0.003). The quality of functional outcome after anatomical elbow rehabilitation of DBT correlates with the extent of tendinous hypertrophy during the healing process. (orig.)

Comparison of the methods for tissue triiodothyronine T(3) extraction and subsequent radioimmunoassay

International Nuclear Information System (INIS)

Takaishi, M.; Miyachi, Y.; Aoki, M.; Shishiba, Y.; Asahi Life Foundation, Tokyo

1978-01-01

Although there have been various reports on tissue T 3 concentration, the examination of the quality of radioimmunoassay has not been available. In the present study, we tried to determine whether the available methods for T 3 extraction are adequate for the various methods of T 3 radioimmunoassays used. T 3 was extracted from liver by ethanol extraction or by acid butanol extraction (Flock's method) and the extract was applied to radioimmunoassay either by Seralute T 3 column, ANS-double antibody or the ANS-charcoal method. The values of T 3 were compared with those obtained by isotope-equilibration method. The dilution curve of ethanol extract was not parallel with that of the standard in ANS-charcoal or ANS-double antibody technique. When the extract was tested by Seralate method, the dilution curve was parallel to the standard, whereas the T 3 value obtained with this method was two-fold higher than that with the isotope equilibration technique. The analysis of the ethanol extract suggested that the lipid extracted by ethanol interfered with the assay. The acid butanol extract when tested either by the ANS-double antibody or Seralate method, showed parallelism to the standard curve and gave T 3 values almost identical with those by the isotope-equilibration method. When tested by ANS-charcoal method, the dilution curve of the acid butanol extract was not parallel to the standard. Thus, to obtain reliable results, tissue extraction by Flock's method and subsequent T 3 radioimmunoassay by either ANS-double antibody or Seralate T 3 method are recommended. (author)

Detailed calculations on low-energy positron-hydrogen-molecule and helium-antihydrogen scattering

Energy Technology Data Exchange (ETDEWEB)

Armour, E A G; Cooper, J N; Gregory, M R; Todd, A C [School of Mathematical Sciences, University of Nottingham, Nottingham NG7 2RD (United Kingdom); Jonsell, S [Department of Physics, University of Swansea, Swansea SA2 8PP (United Kingdom); Plummer, M, E-mail: edward.armour@nottingham.ac.u [Computational Science and Engineering, STFC Daresbury Laboratory, Warrington WA4 4AD (United Kingdom)

2010-01-01

In this paper, we consider two scattering processes: low-energy positron-hydrogen-molecule and helium-antihydrogen scattering. In the positron-hydrogen-molecule scattering calculations, we use the Kohn variational method to calculate Z{sub eff}, the number of target electrons available to the positron for annihilation. In the helium-antihydrogen scattering calculations, we use the Rayleigh-Ritz variational method to calculate a wave function for the leptons as a function of the distance between the helium and the antihydrogen. This is used, together with the associated nuclear wave function and the wave function for {alpha} p-bar + Ps{sup -}, to calculate the cross section for the rearrangement reaction He + H-bar {yields} {alpha} p-bar + Ps{sup -}, using the T-matrix and a form of the distorted wave approximation. For both processes, positron-electron correlation is taken into account accurately using Hylleraas-type functions.

Characteristics and correlation of various radiation measuring methods in spatial radiation measurement

International Nuclear Information System (INIS)

Yoneda, Kazuhiro; Tonouchi, Shigemasa

1992-01-01

When the survey of the state of natural radiation distribution was carried out, for the purpose of examining the useful measuring method, the comparison of the γ-ray dose rate calculated from survey meter method, in-situ measuring method and the measuring method by sampling soil was carried out. Between the in-situ measuring method and the survey meter method, the correlation Y=0.986X+5.73, r=0.903, n=18, P<0.01 was obtained, and the high correlation having the inclination of nearly 1 was shown. Between the survey meter method and the measuring method by sampling soil, the correlation Y=1.297X-10.30, r=0.966, n=20 P<0.01 was obtained, and the high correlation was shown, but as for the dose rate contribution, the disparities of 36% in U series, 6% in Th series and 20% in K-40 were observed. For the survey of the state of natural radiation distribution, the method of using in combination the survey meter method and the in-situ measuring method or the measuring method by sampling soil is suitable. (author)

The Correlations between Airport Sustainability and Indonesian Economic Growth

Science.gov (United States)

Setiawan, M. I.; Dhaniarti, I.; Utomo, W. M.; Sukoco, A.; Mudjanarko, S. W.; Hasyim, C.; Prasetijo, J.; Kurniasih, N.; Wajdi, M. B. N.; Purworusmiardi, T.; Suyono, J.; Sudapet, I. N.; Nasihien, R. D.; Wulandari, D. A. R.; Ade, R. T.; Atmaja, W. M. T.; Sugeng; Wulandari, A.

2018-04-01

This study aims to analyze the correlation between airport performances with Gross domestic product-regional (GDP-regional) performance. This research uses quantitative research method with correlation study approach. Based on the T-Value Test Result, the T-value for the Airport Performance variable is 14,264. T-Value Test Results and compared with T-table equal to 1,976 (significant level 0,05) hence T-count> T-table so variable of Airport Perform predicted have significant correlation to GDP-regional. This means that good airport performance will either improve the performance of Water supply, Sewerage, Waste Management and Remediation Activities; Wholesale and Retail Trade; Repair of Motor Vehicles and Motorcycles; Accommodation and Food Service Activities; Financial and Insurance Activities; Business Activities; Public Administration and Defence; Compulsory Social Security; Education; Human Health and Social Work Activities; Other Services Activities; Manufacturing; and Electricity and Gas, better.

Fast CSF MRI for brain segmentation; Cross-validation by comparison with 3D T1-based brain segmentation methods

DEFF Research Database (Denmark)

van der Kleij, Lisa A.; de Bresser, Jeroen; Hendrikse, Jeroen

2018-01-01

ObjectiveIn previous work we have developed a fast sequence that focusses on cerebrospinal fluid (CSF) based on the long T-2 of CSF. By processing the data obtained with this CSF MRI sequence, brain parenchymal volume (BPV) and intracranial volume (ICV) can be automatically obtained. The aim...... of this study was to assess the precision of the BPV and ICV measurements of the CSF MRI sequence and to validate the CSF MRI sequence by comparison with 3D T-1-based brain segmentation methods.Materials and methodsTen healthy volunteers (2 females; median age 28 years) were scanned (3T MRI) twice......cc) and CSF HR (5 +/- 5/4 +/- 2cc) were comparable to FSL HR (9 +/- 11/19 +/- 23cc), FSL LR (7 +/- 4,6 +/- 5cc),FreeSurfer HR (5 +/- 3/14 +/- 8cc), FreeSurfer LR (9 +/- 8,12 +/- 10cc), and SPM HR (5 +/- 3/4 +/- 7cc), and SPM LR (5 +/- 4,5 +/- 3cc). The correlation between the measured volumes...

Efficient exact-exchange time-dependent density-functional theory methods and their relation to time-dependent Hartree-Fock.

Science.gov (United States)

Hesselmann, Andreas; Görling, Andreas

2011-01-21

A recently introduced time-dependent exact-exchange (TDEXX) method, i.e., a response method based on time-dependent density-functional theory that treats the frequency-dependent exchange kernel exactly, is reformulated. In the reformulated version of the TDEXX method electronic excitation energies can be calculated by solving a linear generalized eigenvalue problem while in the original version of the TDEXX method a laborious frequency iteration is required in the calculation of each excitation energy. The lowest eigenvalues of the new TDEXX eigenvalue equation corresponding to the lowest excitation energies can be efficiently obtained by, e.g., a version of the Davidson algorithm appropriate for generalized eigenvalue problems. Alternatively, with the help of a series expansion of the new TDEXX eigenvalue equation, standard eigensolvers for large regular eigenvalue problems, e.g., the standard Davidson algorithm, can be used to efficiently calculate the lowest excitation energies. With the help of the series expansion as well, the relation between the TDEXX method and time-dependent Hartree-Fock is analyzed. Several ways to take into account correlation in addition to the exact treatment of exchange in the TDEXX method are discussed, e.g., a scaling of the Kohn-Sham eigenvalues, the inclusion of (semi)local approximate correlation potentials, or hybrids of the exact-exchange kernel with kernels within the adiabatic local density approximation. The lowest lying excitations of the molecules ethylene, acetaldehyde, and pyridine are considered as examples.

Correlation between vacancies and magnetoresistance changes in FM manganites using the Monte Carlo method

Energy Technology Data Exchange (ETDEWEB)

Agudelo-Giraldo, J.D. [PCM Computational Applications, Universidad Nacional de Colombia-Sede Manizales, Km. 9 vía al aeropuerto, Manizales (Colombia); Restrepo-Parra, E., E-mail: erestrepopa@unal.edu.co [PCM Computational Applications, Universidad Nacional de Colombia-Sede Manizales, Km. 9 vía al aeropuerto, Manizales (Colombia); Restrepo, J. [Grupo de Magnetismo y Simulación, Instituto de Física, Universidad de Antioquia, A.A. 1226, Medellín (Colombia)

2015-10-01

The Metropolis algorithm and the classical Heisenberg approximation were implemented by the Monte Carlo method to design a computational approach to the magnetization and resistivity of La{sub 2/3}Ca{sub 1/3}MnO{sub 3}, which depends on the Mn ion vacancies as the external magnetic field increases. This compound is ferromagnetic, and it exhibits the colossal magnetoresistance (CMR) effect. The monolayer was built with L×L×d dimensions, and it had L=30 umc (units of magnetic cells) for its dimension in the x–y plane and was d=12 umc in thickness. The Hamiltonian that was used contains interactions between first neighbors, the magnetocrystalline anisotropy effect and the external applied magnetic field response. The system that was considered contains mixed-valence bonds: Mn{sup 3+eg’}–O–Mn{sup 3+eg}, Mn{sup 3+eg}–O–Mn{sup 4+d3} and Mn{sup 3+eg’}–O–Mn{sup 4+d3}. The vacancies were placed randomly in the sample, replacing any type of Mn ion. The main result shows that without vacancies, the transitions T{sub C} (Curie temperature) and T{sub MI} (metal–insulator temperature) are similar, whereas with the increase in the vacancy percentage, T{sub MI} presented lower values than T{sub C}. This situation is caused by the competition between the external magnetic field, the vacancy percentage and the magnetocrystalline anisotropy, which favors the magnetoresistive effect at temperatures below T{sub MI}. Resistivity loops were also observed, which shows a direct correlation with the hysteresis loops of magnetization at temperatures below T{sub C}. - Highlights: • Changes in the resistivity of FM materials as a function of the temperature and external magnetic field can be obtained by the Monte Carlo method, Metropolis algorithm, classical Heisenberg and Kronig–Penney approximation for magnetic clusters. • Increases in the magnetoresistive effect were observed at temperatures below T{sub MI} by the vacancies effect. • The resistive hysteresis

Leptin levels in patients with systemic lupus erythematosus inversely correlate with regulatory T cell frequency.

Science.gov (United States)

Wang, X; Qiao, Y; Yang, L; Song, S; Han, Y; Tian, Y; Ding, M; Jin, H; Shao, F; Liu, A

2017-11-01

Leptin levels are increased in patients with systemic lupus erythematosus (SLE) but little is known on how this correlates with several disease characteristics including the frequency of regulatory T cells (Tregs). Here we compared serum leptin levels with frequency of circulating Tregs in 47 lupus patients vs. 25 healthy matched controls. Correlations with lupus disease activity were also analyzed, as well as Treg proliferation potential. It was found that leptin was remarkably increased in SLE patients as compared to controls, particularly in SLE patients with moderate and severe active SLE, and the increase correlated with disease activity. Importantly, increased leptin in lupus patients inversely correlated with the frequency of Tregs but not in controls, and leptin neutralization resulted in the expansion of Tregs ex vivo. Thus, hyperleptinemia in lupus patients correlates directly with disease activity and inversely with Treg frequency. The finding that leptin inhibition expands Tregs in SLE suggests possible inhibition of this molecule for an enhanced Treg function in the disease.

Long-time tails of correlation and memory functions

Science.gov (United States)

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.

A MONTE-CARLO METHOD FOR ESTIMATING THE CORRELATION EXPONENT

NARCIS (Netherlands)

MIKOSCH, T; WANG, QA

We propose a Monte Carlo method for estimating the correlation exponent of a stationary ergodic sequence. The estimator can be considered as a bootstrap version of the classical Hill estimator. A simulation study shows that the method yields reasonable estimates.

The perturbed angular correlation method - a modern technique in studying solids

International Nuclear Information System (INIS)

Unterricker, S.; Hunger, H.J.

1979-01-01

Starting from theoretical fundamentals the differential perturbed angular correlation method has been explained. By using the probe nucleus 111 Cd the magnetic dipole interaction in Fesub(x)Alsub(1-x) alloys and the electric quadrupole interaction in Cd have been measured. The perturbed angular correlation method is a modern nuclear measuring method and can be applied in studying ordering processes, phase transformations and radiation damages in metals, semiconductors and insulators

T-odd correlations in radiative K{sup +} {sub l3} decays and chiral perturbation theory

Energy Technology Data Exchange (ETDEWEB)

Mueller, E.H.; Kubis, B. [Universitaet Bonn, Helmholtz-Institut fuer Strahlen- und Kernphysik, Bonn (Germany); Meissner, U.G. [Universitaet Bonn, Helmholtz-Institut fuer Strahlen- und Kernphysik, Bonn (Germany); Forschungszentrum Juelich, Institut fuer Kernphysik (Theorie), Juelich (Germany)

2006-11-15

The charged kaon decay channel K{sup +} {sub l3{gamma}} allows for studies of direct CP violation, possibly due to non-standard mechanisms, with the help of T-odd correlation variables. In order to be able to extract a CP-violating signal from experiment, it is necessary to understand all possible standard model phases that also produce T-odd asymmetries. We complement earlier studies by considering strong interaction phases in hadronic structure functions that appear at higher orders in chiral perturbation theory, and we compare our findings to other potential sources of asymmetries. (orig.)

Can T1 w/T2 w ratio be used as a myelin-specific measure in subcortical structures? Comparisons between FSE-based T1 w/T2 w ratios, GRASE-based T1 w/T2 w ratios and multi-echo GRASE-based myelin water fractions.

Science.gov (United States)

Uddin, Md Nasir; Figley, Teresa D; Marrie, Ruth Ann; Figley, Chase R

2018-03-01

Given the growing popularity of T 1 -weighted/T 2 -weighted (T 1 w/T 2 w) ratio measurements, the objective of the current study was to evaluate the concordance between T 1 w/T 2 w ratios obtained using conventional fast spin echo (FSE) versus combined gradient and spin echo (GRASE) sequences for T 2 w image acquisition, and to compare the resulting T 1 w/T 2 w ratios with histologically validated myelin water fraction (MWF) measurements in several subcortical brain structures. In order to compare these measurements across a relatively wide range of myelin concentrations, whole-brain T 1 w magnetization prepared rapid acquisition gradient echo (MPRAGE), T 2 w FSE and three-dimensional multi-echo GRASE data were acquired from 10 participants with multiple sclerosis at 3 T. Then, after high-dimensional, non-linear warping, region of interest (ROI) analyses were performed to compare T 1 w/T 2 w ratios and MWF estimates (across participants and brain regions) in 11 bilateral white matter (WM) and four bilateral subcortical grey matter (SGM) structures extracted from the JHU_MNI_SS 'Eve' atlas. Although the GRASE sequence systematically underestimated T 1 w/T 2 w values compared to the FSE sequence (revealed by Bland-Altman and mountain plots), linear regressions across participants and ROIs revealed consistently high correlations between the two methods (r 2 = 0.62 for all ROIs, r 2 = 0.62 for WM structures and r 2 = 0.73 for SGM structures). However, correlations between either FSE-based or GRASE-based T 1 w/T 2 w ratios and MWFs were extremely low in WM structures (FSE-based, r 2 = 0.000020; GRASE-based, r 2 = 0.0014), low across all ROIs (FSE-based, r 2 = 0.053; GRASE-based, r 2 = 0.029) and moderate in SGM structures (FSE-based, r 2 = 0.20; GRASE-based, r 2 = 0.17). Overall, our findings indicated a high degree of correlation (but not equivalence) between FSE-based and GRASE-based T 1 w/T 2 w ratios, and low correlations between T 1 w/T 2 w ratios and MWFs. This

a Task-Oriented Disaster Information Correlation Method

Science.gov (United States)

Linyao, Q.; Zhiqiang, D.; Qing, Z.

2015-07-01

With the rapid development of sensor networks and Earth observation technology, a large quantity of disaster-related data is available, such as remotely sensed data, historic data, case data, simulated data, and disaster products. However, the efficiency of current data management and service systems has become increasingly difficult due to the task variety and heterogeneous data. For emergency task-oriented applications, the data searches primarily rely on artificial experience based on simple metadata indices, the high time consumption and low accuracy of which cannot satisfy the speed and veracity requirements for disaster products. In this paper, a task-oriented correlation method is proposed for efficient disaster data management and intelligent service with the objectives of 1) putting forward disaster task ontology and data ontology to unify the different semantics of multi-source information, 2) identifying the semantic mapping from emergency tasks to multiple data sources on the basis of uniform description in 1), and 3) linking task-related data automatically and calculating the correlation between each data set and a certain task. The method goes beyond traditional static management of disaster data and establishes a basis for intelligent retrieval and active dissemination of disaster information. The case study presented in this paper illustrates the use of the method on an example flood emergency relief task.

Correlation between aging grade of T91 steel and spectral characteristics of the laser-induced plasma

Energy Technology Data Exchange (ETDEWEB)

Li, Jun [Power Electric College in South China University of Technology, Guangzhou 510640 (China); Lu, Jidong, E-mail: jdlu@scut.edu.cn [Power Electric College in South China University of Technology, Guangzhou 510640 (China); Dai, Yuan [Electric Power Research Institute of Guangdong Power Grid Company, Guangzhou 510080 (China); Dong, Meirong [Power Electric College in South China University of Technology, Guangzhou 510640 (China); Zhong, Wanli [Electric Power Research Institute of Guangdong Power Grid Company, Guangzhou 510080 (China); Yao, Shunchun [Power Electric College in South China University of Technology, Guangzhou 510640 (China)

2015-08-15

Highlights: • Laser-induced breakdown spectroscopy (LIBS) was first employed to estimate the aging grade of T91 steel. • The differences from the ionic-to-atomic ratio of the same elements indicated that the grade is the reason to cause the difference of the plasma characteristics. • Good unique value correlations between the peak intensity ratio of CrI/FeI, MoI/FeI and the aging grade were found. • The research indicates that LIBS technique is a potential way to estimate the aging grade of T91 steel. - Abstract: T91 steel with favorable mechanical performance has become the representative heat-resistant steel used as heat exchange surfaces in supercritical and ultra-supercritical boilers. The organizational structure and mechanical properties change during the service period, called material aging, which affects the service life and the equipment safety. To develop a fast and easy aging predictive technique of heat exchange metal surfaces, laser-induced breakdown spectroscopy (LIBS) was applied to investigate the plasma characteristics of T91 steel specimens with different aging grades. The metallographic structure, mechanical properties and spectral characteristics of the specimens were analyzed. Then, the correlations between the spectral characteristics and the aging grade were established. The analysis results show that the martensite substructure disappears, and the dimension of the carbide particles among the crystal lattices increases with aging. At the same time, the hardness of the samples gradually decreases. The peak intensities of both the matrix and the alloying element increases then decreases with aging, owing to the change of the metallography structure and mechanical properties. Furthermore, good unique value correlations between the intensity ratio of CrI/FeI, MoI/FeI and the aging grade are found. This demonstrates that LIBS is a possible new way to estimate the aging grade of metal materials.

Correlation between aging grade of T91 steel and spectral characteristics of the laser-induced plasma

International Nuclear Information System (INIS)

Li, Jun; Lu, Jidong; Dai, Yuan; Dong, Meirong; Zhong, Wanli; Yao, Shunchun

2015-01-01

Highlights: • Laser-induced breakdown spectroscopy (LIBS) was first employed to estimate the aging grade of T91 steel. • The differences from the ionic-to-atomic ratio of the same elements indicated that the grade is the reason to cause the difference of the plasma characteristics. • Good unique value correlations between the peak intensity ratio of CrI/FeI, MoI/FeI and the aging grade were found. • The research indicates that LIBS technique is a potential way to estimate the aging grade of T91 steel. - Abstract: T91 steel with favorable mechanical performance has become the representative heat-resistant steel used as heat exchange surfaces in supercritical and ultra-supercritical boilers. The organizational structure and mechanical properties change during the service period, called material aging, which affects the service life and the equipment safety. To develop a fast and easy aging predictive technique of heat exchange metal surfaces, laser-induced breakdown spectroscopy (LIBS) was applied to investigate the plasma characteristics of T91 steel specimens with different aging grades. The metallographic structure, mechanical properties and spectral characteristics of the specimens were analyzed. Then, the correlations between the spectral characteristics and the aging grade were established. The analysis results show that the martensite substructure disappears, and the dimension of the carbide particles among the crystal lattices increases with aging. At the same time, the hardness of the samples gradually decreases. The peak intensities of both the matrix and the alloying element increases then decreases with aging, owing to the change of the metallography structure and mechanical properties. Furthermore, good unique value correlations between the intensity ratio of CrI/FeI, MoI/FeI and the aging grade are found. This demonstrates that LIBS is a possible new way to estimate the aging grade of metal materials

The density functional theory and the charged fluid molecular dynamics

International Nuclear Information System (INIS)

Hansen, J.P.; Zerah, G.

1993-01-01

Car and Parrinello had the idea of combining the density functional theory (Hohenberg, Kohn and Sham) to the 'molecular dynamics' numerical modelling method, in order to simulate metallic or co-valent solids and liquids from the first principles. The objective of this paper is to present a simplified version of this method ab initio, applicable to classical and quantal charged systems. The method is illustrated with recent results on charged colloidal suspensions and highly correlated electron-proton plasmas. 1 fig., 21 refs

Experimental study on reactivity measurement in thermal reactor by polarity correlation method

International Nuclear Information System (INIS)

Yasuda, Hideshi

1977-11-01

Experimental study on the polarity correlation method for measuring the reactivity of a thermal reactor, especially the one possessing long prompt neutron lifetime such as graphite on heavy water moderated core, is reported. The techniques of reactor kinetics experiment are briefly reviewed, which are classified in two groups, one characterized by artificial disturbance to a reactor and the other by natural fluctuation inherent in a reactor. The fluctuation phenomena of neutron count rate are explained using F. de Hoffman's stochastic method, and correlation functions for the neutron count rate fluctuation are shown. The experimental results by polarity correlation method applied to the β/l measurements in both graphite-moderated SHE core and light water-moderated JMTRC and JRR-4 cores, and also to the measurement of SHE shut down reactivity margin are presented. The measured values were in good agreement with those by a pulsed neutron method in the reactivity range from critical to -12 dollars. The conditional polarity correlation experiments in SHE at -20 cent and -100 cent are demonstrated. The prompt neutron decay constants agreed with those obtained by the polarity correlation experiments. The results of experiments measuring large negative reactivity of -52 dollars of SHE by pulsed neutron, rod drop and source multiplication methods are given. Also it is concluded that the polarity and conditional polarity correlation methods are sufficiently applicable to noise analysis of a low power thermal reactor with long prompt neutron lifetime. (Nakai, Y.)

Dynamical correlations in finite nuclei: A simple method to study tensor effects

International Nuclear Information System (INIS)

Dellagiacoma, F.; Orlandini, G.; Traini, M.

1983-01-01

Dynamical correlations are introduced in finite nuclei by changing the two-body density through a phenomenological method. The role of tensor and short-range correlations in nuclear momentum distribution, electric form factor and two-body density of 4 He is investigated. The importance of induced tensor correlations in the total photonuclear cross section is reinvestigated providing a successful test of the method proposed here. (orig.)

Distance correlation methods for discovering associations in large astrophysical databases

International Nuclear Information System (INIS)

Martínez-Gómez, Elizabeth; Richards, Mercedes T.; Richards, Donald St. P.

2014-01-01

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.

Rapidity correlations test stochastic hydrodynamics

International Nuclear Information System (INIS)

Zin, C; Gavin, S; Moschelli, G

2017-01-01

We show that measurements of the rapidity dependence of transverse momentum correlations can be used to determine the characteristic time τ π that dictates the rate of isotropization of the stress energy tensor, as well as the shear viscosity ν = η/sT . We formulate methods for computing these correlations using second order dissipative hydrodynamics with noise. Current data are consistent with τ π /ν ∼ 10 but targeted measurements can improve this precision. (paper)

Measurement and correlation of solubility of thiourea in two solvent mixtures from T = (283.15 to 313.15) K

International Nuclear Information System (INIS)

Wang, Yanmeng; Yin, Qiuxiang; Sun, Xiaowei; Bao, Ying; Gong, Junbo; Hou, Baohong; Wang, Yongli; Zhang, Meijing; Xie, Chuang; Hao, Hongxun

2016-01-01

Highlights: • Solubility of thiourea in methanol + ethanol and methanol + propanol was studied. • Experimental and calculated (NIBS/R-K) data are in a good agreement. • Interaction between solute and solvent are calculated by Molecular simulation. • Thermodynamic properties of both dissolving and mixing process are calculated. - Abstract: The solubility data of thiourea in methanol + ethanol mixtures and methanol + n-propanol mixtures were determined from T = (283.15 to 313.15) K by gravimetric method under atmospheric pressure. Effects of solvent composition and temperature on solubility of thiourea were discussed. Molecular simulation results indicate that solubility of thiourea will be influenced by interaction energy and a quantitative conclusion can be drawn from the modeling result. To extend the applicability of the solubility data, experimental solubility data in two kinds of binary solvent mixtures were correlated by the modified Apelblat equation, λ–h equation and (NIBS)/Redlich–Kister model. It was found that all the three models could satisfactorily correlate the experimental data and the (NIBS)/Redlich–Kister model could give better correlation results. Furthermore, thermodynamic properties of dissolving and mixing process of thiourea, including the enthalpy, the Gibbs energy and the entropy, were also calculated and analyzed.

Electronic structure and orientation relationship of Li nanoclusters embedded in MgO studied by depth-selective positron annihilation two-dimensional angular correlation

Science.gov (United States)

Falub, C. V.; Mijnarends, P. E.; Eijt, S. W.; van Huis, M. A.; van Veen, A.; Schut, H.

2002-08-01

Quantum-confined positrons are sensitive probes for determining the electronic structure of nanoclusters embedded in materials. In this work, a depth-selective positron annihilation 2D-ACAR (two-dimensional angular correlation of annihilation radiation) method is used to determine the electronic structure of Li nanoclusters formed by implantation of 1016-cm-2 30-keV 6Li ions in MgO (100) and (110) crystals and by subsequent annealing at 950 K. Owing to the difference between the positron affinities of lithium and MgO, the Li nanoclusters act as quantum dots for positrons. 2D-ACAR distributions for different projections reveal a semicoherent fitting of the embedded metallic Li nanoclusters to the host MgO lattice. Ab initio Korringa-Kohn-Rostoker calculations of the momentum density show that the anisotropies of the experimental distributions are consistent with an fcc crystal structure of the Li nanoclusters. The observed reduction of the width of the experimental 2D-ACAR distribution is attributed to positron trapping in vacancies associated with Li clusters. This work proposes a method for studying the electronic structure of metallic quantum dots embedded in an insulating material.

Perspective: Fifty years of density-functional theory in chemical physics

International Nuclear Information System (INIS)

Becke, Axel D.

2014-01-01

Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational physics and chemistry. Its popularity stems from its beautifully simple conceptual framework and computational elegance. The rise of KS-DFT in chemical physics began in earnest in the mid 1980s, when crucial developments in its exchange-correlation term gave the theory predictive power competitive with well-developed wave-function methods. Today KS-DFT finds itself under increasing pressure to deliver higher and higher accuracy and to adapt to ever more challenging problems. If we are not mindful, however, these pressures may submerge the theory in the wave-function sea. KS-DFT might be lost. I am hopeful the Kohn-Sham philosophical, theoretical, and computational framework can be preserved. This Perspective outlines the history, basic concepts, and present status of KS-DFT in chemical physics, and offers suggestions for its future development

Perspective: Fifty years of density-functional theory in chemical physics

Energy Technology Data Exchange (ETDEWEB)

Becke, Axel D., E-mail: axel.becke@dal.ca [Department of Chemistry, Dalhousie University, 6274 Coburg Rd., P.O. Box 15000, Halifax, Nova Scotia B3H 4R2 (Canada)

2014-05-14

Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational physics and chemistry. Its popularity stems from its beautifully simple conceptual framework and computational elegance. The rise of KS-DFT in chemical physics began in earnest in the mid 1980s, when crucial developments in its exchange-correlation term gave the theory predictive power competitive with well-developed wave-function methods. Today KS-DFT finds itself under increasing pressure to deliver higher and higher accuracy and to adapt to ever more challenging problems. If we are not mindful, however, these pressures may submerge the theory in the wave-function sea. KS-DFT might be lost. I am hopeful the Kohn-Sham philosophical, theoretical, and computational framework can be preserved. This Perspective outlines the history, basic concepts, and present status of KS-DFT in chemical physics, and offers suggestions for its future development.

A Bayes linear Bayes method for estimation of correlated event rates.

Science.gov (United States)

Quigley, John; Wilson, Kevin J; Walls, Lesley; Bedford, Tim

2013-12-01

Typically, full Bayesian estimation of correlated event rates can be computationally challenging since estimators are intractable. When estimation of event rates represents one activity within a larger modeling process, there is an incentive to develop more efficient inference than provided by a full Bayesian model. We develop a new subjective inference method for correlated event rates based on a Bayes linear Bayes model under the assumption that events are generated from a homogeneous Poisson process. To reduce the elicitation burden we introduce homogenization factors to the model and, as an alternative to a subjective prior, an empirical method using the method of moments is developed. Inference under the new method is compared against estimates obtained under a full Bayesian model, which takes a multivariate gamma prior, where the predictive and posterior distributions are derived in terms of well-known functions. The mathematical properties of both models are presented. A simulation study shows that the Bayes linear Bayes inference method and the full Bayesian model provide equally reliable estimates. An illustrative example, motivated by a problem of estimating correlated event rates across different users in a simple supply chain, shows how ignoring the correlation leads to biased estimation of event rates. © 2013 Society for Risk Analysis.

A new fashion in angular correlations

CERN Document Server

Schlesinger, J

1974-01-01

Preliminary results on correlations between pions, in the exclusive reaction K/sup +/p to K/sup +/p2 pi /sup +/2 pi /sup -/ at 8.25 GeV/c are presented. The results obtained by a new method due to Kopylov and Podgeretsky (1973) are compared with space angle and p/sub T/ plane correlations. Similar investigations in pp annihilation are suggested. (10 refs).

Azimuthal correlations of high-p{sub T} photons and hadrons in Au+Au collisions at STAR

Energy Technology Data Exchange (ETDEWEB)

Dietel, T.

2006-07-01

The STAR experiment observed a modification of the azimuthal correlations between a trigger particle and associated particles in central Au+Au collisions, where trigger particles with 4 GeVT}{sup trigger}<6 GeV and associated particles with 2GeVT}{sup trigger}<4 GeV were selected. This thesis studies azimuthal correlations between regions of high energy deposition in the electro-magnetic calorimeter as trigger- and charged tracks as associated particles. The data sample had been enriched by online event selection, allowing for the selection of trigger particles with a transverse energy of more than 10 GeV and associated particles with more than 2, 3 or 4 GeV. The trigger particles are a mixture of photon pairs from the decays of neutral pions and single photons, mainly from photon-jet events, with small contributions from other hadron decays and fragmentation photons. (orig.)

Dynamical interaction of He atoms with metal surfaces: Charge transfer processes

International Nuclear Information System (INIS)

Flores, F.; Garcia Vidal, F.J.; Monreal, R.

1993-01-01

A self-consistent Kohn-Sham LCAO method is presented to calculate the charge transfer processes between a He * -atom and metal surfaces. Intra-atomic correlation effects are taken into account by considering independently each single He-orbital and by combining the different charge transfer processes into a set of dynamical rate equations for the different ion charge fractions. Our discussion reproduces qualitatively the experimental evidence and gives strong support to the method presented here. (author). 24 refs, 4 figs

Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces

KAUST Repository

Souza, A. M.

2013-10-07

We present a computational scheme for extracting the energy-level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on Li(100), allows us to evaluate charge-transfer energies, as well as the spatial distribution of the image charge induced on the metal surface. We systematically study the energies for charge transfer from the molecule to the substrate as function of the molecule-substrate distance, and investigate the effects arising from image-charge confinement and local charge neutrality violation. For benzene on Li(100) we find that the image-charge plane is located at about 1.8 Å above the Li surface, and that our calculated charge-transfer energies compare perfectly with those obtained with a classical electrostatic model having the image plane located at the same position. The methodology outlined here can be applied to study any metal/organic interface in the weak coupling limit at the computational cost of a total energy calculation. Most importantly, as the scheme is based on total energies and not on correcting the Kohn-Sham quasiparticle spectrum, accurate results can be obtained with local/semilocal exchange and correlation functionals. This enables a systematic approach to convergence.

Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces

KAUST Repository

Souza, A. M.; Rungger, I.; Pemmaraju, C. D.; Schwingenschlö gl, Udo; Sanvito, S.

2013-01-01

We present a computational scheme for extracting the energy-level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on Li(100), allows us to evaluate charge-transfer energies, as well as the spatial distribution of the image charge induced on the metal surface. We systematically study the energies for charge transfer from the molecule to the substrate as function of the molecule-substrate distance, and investigate the effects arising from image-charge confinement and local charge neutrality violation. For benzene on Li(100) we find that the image-charge plane is located at about 1.8 Å above the Li surface, and that our calculated charge-transfer energies compare perfectly with those obtained with a classical electrostatic model having the image plane located at the same position. The methodology outlined here can be applied to study any metal/organic interface in the weak coupling limit at the computational cost of a total energy calculation. Most importantly, as the scheme is based on total energies and not on correcting the Kohn-Sham quasiparticle spectrum, accurate results can be obtained with local/semilocal exchange and correlation functionals. This enables a systematic approach to convergence.

A unitary correlation operator method

International Nuclear Information System (INIS)

Feldmeier, H.; Neff, T.; Roth, R.; Schnack, J.

1997-09-01

The short range repulsion between nucleons is treated by a unitary correlation operator which shifts the nucleons away from each other whenever their uncorrelated positions are within the repulsive core. By formulating the correlation as a transformation of the relative distance between particle pairs, general analytic expressions for the correlated wave functions and correlated operators are given. The decomposition of correlated operators into irreducible n-body operators is discussed. The one- and two-body-irreducible parts are worked out explicitly and the contribution of three-body correlations is estimated to check convergence. Ground state energies of nuclei up to mass number A=48 are calculated with a spin-isospin-dependent potential and single Slater determinants as uncorrelated states. They show that the deduced energy-and mass-number-independent correlated two-body Hamiltonian reproduces all ''exact'' many-body calculations surprisingly well. (orig.)

Helper T cell epitope-mapping reveals MHC-peptide binding affinities that correlate with T helper cell responses to pneumococcal surface protein A.

Directory of Open Access Journals (Sweden)

Rajesh Singh

2010-02-01

Full Text Available Understanding the requirements for protection against pneumococcal carriage and pneumonia will greatly benefit efforts in controlling these diseases. Several proteins and polysaccharide capsule have recently been implicated in the virulence of and protective immunity against Streptococcus pneumonia. Pneumococcal surface protein A (PspA is highly conserved among S. pneumonia strains, inhibits complement activation, binds lactoferrin, elicits protective systemic immunity against pneumococcal infection, and is necessary for full pneumococcal virulence. Identification of PspA peptides that optimally bind human leukocyte antigen (HLA would greatly contribute to global vaccine efforts, but this is hindered by the multitude of HLA polymorphisms. Here, we have used an experimental data set of 54 PspA peptides and in silico methods to predict peptide binding to HLA and murine major histocompatibility complex (MHC class II. We also characterized spleen- and cervical lymph node (CLN-derived helper T lymphocyte (HTL cytokine responses to these peptides after S. pneumonia strain EF3030-challenge in mice. Individual, yet overlapping peptides, 15 amino acids in length revealed residues 199 to 246 of PspA (PspA(199-246 consistently caused the greatest IFN-gamma, IL-2, IL-5 and proliferation as well as moderate IL-10 and IL-4 responses by ex vivo stimulated splenic and CLN CD4(+ T cells isolated from S. pneumonia strain EF3030-challeged F(1 (B6xBALB/c mice. IEDB, RANKPEP, SVMHC, MHCPred, and SYFPEITHI in silico analysis tools revealed peptides in PspA(199-246 also interact with a broad range of HLA-DR, -DQ, and -DP allelles. These data suggest that predicted MHC class II-peptide binding affinities do not always correlate with T helper (Th cytokine or proliferative responses to PspA peptides, but when used together with in vivo validation can be a useful tool to choose candidate pneumococcal HTL epitopes.

Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals.

Science.gov (United States)

Furness, James W; Verbeke, Joachim; Tellgren, Erik I; Stopkowicz, Stella; Ekström, Ulf; Helgaker, Trygve; Teale, Andrew M

2015-09-08

We present the self-consistent implementation of current-dependent (hybrid) meta-generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is utilized to implement mGGAs in the framework of Kohn-Sham current density functional theory (KS-CDFT). A unique feature of the nonperturbative implementation of these functionals is the ability to seamlessly explore a wide range of magnetic fields up to 1 au (∼235 kT) in strength. CDFT functionals based on the TPSS and B98 forms are investigated, and their performance is assessed by comparison with accurate coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) data. In the weak field regime, magnetic properties such as magnetizabilities and nuclear magnetic resonance shielding constants show modest but systematic improvements over generalized gradient approximations (GGA). However, in the strong field regime, the mGGA-based forms lead to a significantly improved description of the recently proposed perpendicular paramagnetic bonding mechanism, comparing well with CCSD(T) data. In contrast to functionals based on the vorticity, these forms are found to be numerically stable, and their accuracy at high field suggests that the extension of mGGAs to CDFT via the generalized kinetic energy density should provide a useful starting point for further development of CDFT approximations.

Contrast-enhanced 3T MR perfusion of musculoskeletal tumours. T1 value heterogeneity assessment and evaluation of the influence of T1 estimation methods on quantitative parameters

Energy Technology Data Exchange (ETDEWEB)

Gondim Teixeira, Pedro Augusto; Leplat, Christophe; Verbizier, Jacques de; Blum, Alain [Hopital Central, CHRU-Nancy, Service d' Imagerie Guilloz, Nancy (France); Chen, Bailiang; Beaumont, Marine [Universite de Lorraine, Laboratoire IADI, UMR S 947, Nancy (France); Badr, Sammy; Cotten, Anne [CHRU Lille Centre de Consultations et d' Imagerie de l' Appareil Locomoteur, Department of Radiology and Musculoskeletal Imaging, Lille (France)

2017-12-15

To evaluate intra-tumour and striated muscle T1 value heterogeneity and the influence of different methods of T1 estimation on the variability of quantitative perfusion parameters. Eighty-two patients with a histologically confirmed musculoskeletal tumour were prospectively included in this study and, with ethics committee approval, underwent contrast-enhanced MR perfusion and T1 mapping. T1 value variations in viable tumour areas and in normal-appearing striated muscle were assessed. In 20 cases, normal muscle perfusion parameters were calculated using three different methods: signal based and gadolinium concentration based on fixed and variable T1 values. Tumour and normal muscle T1 values were significantly different (p = 0.0008). T1 value heterogeneity was higher in tumours than in normal muscle (variation of 19.8% versus 13%). The T1 estimation method had a considerable influence on the variability of perfusion parameters. Fixed T1 values yielded higher coefficients of variation than variable T1 values (mean 109.6 ± 41.8% and 58.3 ± 14.1% respectively). Area under the curve was the least variable parameter (36%). T1 values in musculoskeletal tumours are significantly different and more heterogeneous than normal muscle. Patient-specific T1 estimation is needed for direct inter-patient comparison of perfusion parameters. (orig.)

SU-E-T-45: Antibody Mean Residence Time in Blood and Its Correlation with Protein Molecular Weight

Energy Technology Data Exchange (ETDEWEB)

Kwok, C; Williams, L [Retired from City of Hope Medical Center, Arcadia, CA (United States)

2014-06-01

Purpose: Animal biodistribution data are required prior to introducing a new radiopharmaceutical into clinical trials. Protein engineering, using recombinant DNA techniques can produce a large number of related (cognate) antibodies to a given molecular target. Thus, it is important that these constructs be numerically related to one another via a single criterion. In the following, we use the mean residence time (MRT) in murine blood as this criterion. Methods: Five cognate anti-CEA (Carcinoembryonic Antigen) antibodies were compared with regard to their MRT in whole blood of CEA-positive tumor-bearing (LS174T) mice. MRT was defined by blood AUC (area under the curve) divided by the initial blood uptake value; all in units of percent injected dose per gram (%ID/g). Cognates included single chain scFv (25 kDa), diabody (50 kDa), minibody (80 kDa), F(ab')2 (120 kDa), and intact (155 kDa) forms of the murine cT84.66 antibody against CEA. All were labeled with radioactive iodine. Results: The agents, in the sequence listed, exhibited MRT values of 1.16 +/- 0.01 h, 0.99 h, 5.06 +/- 0.70 h, 6.61 +/- 0.36 h, and 59.3 +/- 2.4 h respectively. Because of the monotonic nature of the sequence, a linear correlation analysis was performed between molecular weight (MW) and MRT or ln(MRT) of the 5 proteins. Probability of random correlation was 0.10 for MRT and 0.01 for ln(MRT). Conclusion: MRT values of cognate anti-CEA antibodies were found to be a monotonically increasing sequence with respect to MW. Cognate MW values correlated best to ln(MRT) of the protein species. Thus MRT was proportional to an exponential function of molecular weight. The extended intact antibody circulation time presumably reflected its relatively maximal MW. Presence of an intact FC segment on this native antibody may also have influenced these results.

SU-E-T-45: Antibody Mean Residence Time in Blood and Its Correlation with Protein Molecular Weight

International Nuclear Information System (INIS)

Kwok, C; Williams, L

2014-01-01

Purpose: Animal biodistribution data are required prior to introducing a new radiopharmaceutical into clinical trials. Protein engineering, using recombinant DNA techniques can produce a large number of related (cognate) antibodies to a given molecular target. Thus, it is important that these constructs be numerically related to one another via a single criterion. In the following, we use the mean residence time (MRT) in murine blood as this criterion. Methods: Five cognate anti-CEA (Carcinoembryonic Antigen) antibodies were compared with regard to their MRT in whole blood of CEA-positive tumor-bearing (LS174T) mice. MRT was defined by blood AUC (area under the curve) divided by the initial blood uptake value; all in units of percent injected dose per gram (%ID/g). Cognates included single chain scFv (25 kDa), diabody (50 kDa), minibody (80 kDa), F(ab')2 (120 kDa), and intact (155 kDa) forms of the murine cT84.66 antibody against CEA. All were labeled with radioactive iodine. Results: The agents, in the sequence listed, exhibited MRT values of 1.16 +/- 0.01 h, 0.99 h, 5.06 +/- 0.70 h, 6.61 +/- 0.36 h, and 59.3 +/- 2.4 h respectively. Because of the monotonic nature of the sequence, a linear correlation analysis was performed between molecular weight (MW) and MRT or ln(MRT) of the 5 proteins. Probability of random correlation was 0.10 for MRT and 0.01 for ln(MRT). Conclusion: MRT values of cognate anti-CEA antibodies were found to be a monotonically increasing sequence with respect to MW. Cognate MW values correlated best to ln(MRT) of the protein species. Thus MRT was proportional to an exponential function of molecular weight. The extended intact antibody circulation time presumably reflected its relatively maximal MW. Presence of an intact FC segment on this native antibody may also have influenced these results

Gastroesophageal reflux - correlation between diagnostic methods

International Nuclear Information System (INIS)

Cruz, Maria das Gracas de Almeida; Penas, Maria Exposito; Fonseca, Lea Mirian Barbosa; Lemme, Eponina Maria O.; Martinho, Maria Jose Ribeiro

1999-01-01

A group of 97 individuals with typical symptoms of gastroesophageal reflux disease (GERD) was submitted to gastroesophageal reflux scintigraphy (GES) and compared to the results obtained from endoscopy, histopathology and 24 hours pHmetry. Twenty-four healthy individuals were used as a control group and they have done only the GERS. The results obtained showed that: a) the difference int he reflux index (RI) for the control group and the sick individuals was statistically significant (p < 0.0001); b) the correlation between GERS and the other methods showed the following results: sensitivity, 84%; specificity, 95%; positive predictive value, 98%; negative predictive value, 67%; accuracy, 87%. We have concluded that the scintigraphic method should be used to confirm the diagnosis of GERD and also recommended as initial investiative procedure. (author)

Perforin expression directly ex vivo by HIV-specific CD8 T-cells is a correlate of HIV elite control.

Directory of Open Access Journals (Sweden)

Adam R Hersperger

2010-05-01

Full Text Available Many immune correlates of CD8(+ T-cell-mediated control of HIV replication, including polyfunctionality, proliferative ability, and inhibitory receptor expression, have been discovered. However, no functional correlates using ex vivo cells have been identified with the known ability to cause the direct elimination of HIV-infected cells. We have recently discovered the ability of human CD8(+ T-cells to rapidly upregulate perforin--an essential molecule for cell-mediated cytotoxicity--following antigen-specific stimulation. Here, we examined perforin expression capability in a large cross-sectional cohort of chronically HIV-infected individuals with varying levels of viral load: elite controllers (n = 35, viremic controllers (n = 29, chronic progressors (n = 27, and viremic nonprogressors (n = 6. Using polychromatic flow cytometry and standard intracellular cytokine staining assays, we measured perforin upregulation, cytokine production, and degranulation following stimulation with overlapping peptide pools encompassing all proteins of HIV. We observed that HIV-specific CD8(+ T-cells from elite controllers consistently display an enhanced ability to express perforin directly ex vivo compared to all other groups. This ability is not restricted to protective HLA-B haplotypes, does not require proliferation or the addition of exogenous factors, is not restored by HAART, and primarily originates from effector CD8(+ T-cells with otherwise limited functional capability. Notably, we found an inverse relationship between HIV-specific perforin expression and viral load. Thus, the capability of HIV-specific CD8(+ T-cells to rapidly express perforin defines a novel correlate of control in HIV infection.

Correlation expansion: a powerful alternative multiple scattering calculation method

International Nuclear Information System (INIS)

Zhao Haifeng; Wu Ziyu; Sebilleau, Didier

2008-01-01

We introduce a powerful alternative expansion method to perform multiple scattering calculations. In contrast to standard MS series expansion, where the scattering contributions are grouped in terms of scattering order and may diverge in the low energy region, this expansion, called correlation expansion, partitions the scattering process into contributions from different small atom groups and converges at all energies. It converges faster than MS series expansion when the latter is convergent. Furthermore, it takes less memory than the full MS method so it can be used in the near edge region without any divergence problem, even for large clusters. The correlation expansion framework we derive here is very general and can serve to calculate all the elements of the scattering path operator matrix. Photoelectron diffraction calculations in a cluster containing 23 atoms are presented to test the method and compare it to full MS and standard MS series expansion

Repeatability of magnetic resonance fingerprinting T1 and T2 estimates assessed using the ISMRM/NIST MRI system phantom.

Science.gov (United States)

Jiang, Yun; Ma, Dan; Keenan, Kathryn E; Stupic, Karl F; Gulani, Vikas; Griswold, Mark A

2017-10-01

The purpose of this study was to evaluate accuracy and repeatability of T 1 and T 2 estimates of a MR fingerprinting (MRF) method using the ISMRM/NIST MRI system phantom. The ISMRM/NIST MRI system phantom contains multiple compartments with standardized T 1 , T 2 , and proton density values. Conventional inversion-recovery spin echo and spin echo methods were used to characterize the T 1 and T 2 values in the phantom. The phantom was scanned using the MRF-FISP method over 34 consecutive days. The mean T 1 and T 2 values were compared with the values from the spin echo methods. The repeatability was characterized as the coefficient of variation of the measurements over 34 days. T 1 and T 2 values from MRF-FISP over 34 days showed a strong linear correlation with the measurements from the spin echo methods (R 2  = 0.999 for T 1 ; R 2  = 0.996 for T 2 ). The MRF estimates over the wide ranges of T 1 and T 2 values have less than 5% variation, except for the shortest T 2 relaxation times where the method still maintains less than 8% variation. MRF measurements of T 1 and T 2 are highly repeatable over time and across wide ranges of T 1 and T 2 values. Magn Reson Med 78:1452-1457, 2017. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.

An atlas of genetic correlations across human diseases and traits

DEFF Research Database (Denmark)

Bulik-Sullivan, Brendan; Finucane, Hilary K; Anttila, Verneri

2015-01-01

Identifying genetic correlations between complex traits and diseases can provide useful etiological insights and help prioritize likely causal relationships. The major challenges preventing estimation of genetic correlation from genome-wide association study (GWAS) data with current methods are t...

A novel method to generate T-cell receptor-deficient chimeric antigen receptor T cells.

Science.gov (United States)

Kamiya, Takahiro; Wong, Desmond; Png, Yi Tian; Campana, Dario

2018-03-13

Practical methods are needed to increase the applicability and efficacy of chimeric antigen receptor (CAR) T-cell therapies. Using donor-derived CAR-T cells is attractive, but expression of endogenous T-cell receptors (TCRs) carries the risk for graft-versus-host-disease (GVHD). To remove surface TCRαβ, we combined an antibody-derived single-chain variable fragment specific for CD3ε with 21 different amino acid sequences predicted to retain it intracellularly. After transduction in T cells, several of these protein expression blockers (PEBLs) colocalized intracellularly with CD3ε, blocking surface CD3 and TCRαβ expression. In 25 experiments, median TCRαβ expression in T lymphocytes was reduced from 95.7% to 25.0%; CD3/TCRαβ cell depletion yielded virtually pure TCRαβ-negative T cells. Anti-CD3ε PEBLs abrogated TCRαβ-mediated signaling, without affecting immunophenotype or proliferation. In anti-CD3ε PEBL-T cells, expression of an anti-CD19-41BB-CD3ζ CAR induced cytokine secretion, long-term proliferation, and CD19 + leukemia cell killing, at rates meeting or exceeding those of CAR-T cells with normal CD3/TCRαβ expression. In immunodeficient mice, anti-CD3ε PEBL-T cells had markedly reduced GVHD potential; when transduced with anti-CD19 CAR, these T cells killed engrafted leukemic cells. PEBL blockade of surface CD3/TCRαβ expression is an effective tool to prepare allogeneic CAR-T cells. Combined PEBL and CAR expression can be achieved in a single-step procedure, is easily adaptable to current cell manufacturing protocols, and can be used to target other T-cell molecules to further enhance CAR-T-cell therapies. © 2018 by The American Society of Hematology.

A novel method to assess pial collateralization from stroke perfusion MRI: subdividing T{sub max} into anatomical compartments

Energy Technology Data Exchange (ETDEWEB)

Potreck, Arne; Seker, Fatih; Hoffmann, Angelika; Pfaff, Johannes; Bendszus, Martin; Heiland, Sabine; Pham, Mirko [Heidelberg University Hospital, Department of Neuroradiology, Heidelberg (Germany); Nagel, Simon [Heidelberg University Hospital, Department of Neurology, Heidelberg (Germany)

2017-02-15

To develop and validate a quantitative and observer-independent method to evaluate pial collateral circulation by DSC-perfusion MRI and test whether this novel method delivers diagnostic information which is redundant to or independent from conventional penumbra imaging by the mismatch approach. We retrospectively identified 47 patients with M1 occlusion who underwent MR diffusion/perfusion imaging and mechanical thrombectomy at our facility. By automated registration and segmentation, T{sub max} delays were attributed specifically to the pial, cortical and parenchymal compartments. The resulting pial volumes at delay were defined as the pial T{sub max} map-assessed collateral score (TMACS) and correlated with gold standard digital subtraction angiography (DSA). Mismatch ratio was assessed by conventional penumbra defining MRI criteria. Strong correlation was found between TMACS and angiographically assessed collateral score (Pearson ρ = -0.74, p < 0.001). In multiple logistic regression, both good collaterals according to TMACS [OR 4.3 (1.1-19, p = 0.04)] and mismatch ratio ≥ 3.5 [OR 12.3 (1.88-249, p = 0.03)] were independent predictors of favourable clinical outcome. Perfusion delay in the pial compartment, as evaluated by TMACS, closely reflects the extent of pial collaterals in gold-standard DSA. TMACS and mismatch ratio were found to be complementary predictors of a favourable clinical outcome, each adding independent predictive information. (orig.)

T1ρ is superior to T2 mapping for the evaluation of articular cartilage denaturalization with osteoarthritis: radiological-pathological correlation after total knee arthroplasty.

Science.gov (United States)

Takayama, Yukihisa; Hatakenaka, Masamitsu; Tsushima, Hidetoshi; Okazaki, Ken; Yoshiura, Takashi; Yonezawa, Masato; Nishikawa, Kei; Iwamoto, Yukihide; Honda, Hiroshi

2013-04-01

We compared the diagnostic performance of T1ρ and T2 mappings in the evaluation of denatured articular cartilage with osteoarthritis of the knee. 2D-Sagittal T1ρ and T2 mappings of the knee were obtained from 16 patients before total knee arthroplasty. After surgery, specimens of the femur and tibia were regionally segmented according to a 5-point scale of the severity of denaturalization. The T1ρ and T2 values in the full thickness of the articular cartilage in each region were measured by two observers. The two mappings were compared for their ability to differentiate between normal and denatured articular cartilage and also for their usefulness in grading the severity of the denaturalization using the area under receiver operating characteristic curves (Az). A pT2 mapping for the differentiation between normal and denatured articular cartilage (pT2 mapping could not. However, there were no significant differences between the two mappings in the discrimination of mild versus moderate denaturalization or of moderate versus severe denaturalization. The two observers showed good agreement in the results (intraclass correlation coefficient=0.81 for T1ρ and 0.92 for T2). T1ρ mapping is superior to T2 mapping for the evaluation of denatured articular cartilage with osteoarthritis of the knee. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

A second-order unconstrained optimization method for canonical-ensemble density-functional methods

Science.gov (United States)

Nygaard, Cecilie R.; Olsen, Jeppe

2013-03-01

A second order converging method of ensemble optimization (SOEO) in the framework of Kohn-Sham Density-Functional Theory is presented, where the energy is minimized with respect to an ensemble density matrix. It is general in the sense that the number of fractionally occupied orbitals is not predefined, but rather it is optimized by the algorithm. SOEO is a second order Newton-Raphson method of optimization, where both the form of the orbitals and the occupation numbers are optimized simultaneously. To keep the occupation numbers between zero and two, a set of occupation angles is defined, from which the occupation numbers are expressed as trigonometric functions. The total number of electrons is controlled by a built-in second order restriction of the Newton-Raphson equations, which can be deactivated in the case of a grand-canonical ensemble (where the total number of electrons is allowed to change). To test the optimization method, dissociation curves for diatomic carbon are produced using different functionals for the exchange-correlation energy. These curves show that SOEO favors symmetry broken pure-state solutions when using functionals with exact exchange such as Hartree-Fock and Becke three-parameter Lee-Yang-Parr. This is explained by an unphysical contribution to the exact exchange energy from interactions between fractional occupations. For functionals without exact exchange, such as local density approximation or Becke Lee-Yang-Parr, ensemble solutions are favored at interatomic distances larger than the equilibrium distance. Calculations on the chromium dimer are also discussed. They show that SOEO is able to converge to ensemble solutions for systems that are more complicated than diatomic carbon.

Evaluation of the Talar Cartilage in Chronic Lateral Ankle Instability with Lateral Ligament Injury Using Biochemical T2* Mapping: Correlation with Clinical Symptoms.

Science.gov (United States)

Hu, Yiwen; Tao, Hongyue; Qiao, Yang; Ma, Kui; Hua, Yinghui; Yan, Xu; Chen, Shuang

2018-06-19

This study aims to quantitatively compare T2* measurements of the talar cartilage between chronic lateral ankle instability (LAI) patients with lateral ligament injury and healthy volunteers, and to assess the association of T2* value with American Orthopedic Foot and Ankle Society (AOFAS) score. Nineteen consecutive patients with chronic LAI (LAI group) and 19 healthy individuals (control group) were enrolled. Biochemical magnetic resonance examination of the ankle was performed in all participants using three-dimensional gradient-echo T2* mapping. Total talar cartilage was divided into six subcompartments, including medial anterior (MA), central medial, medial posterior, lateral anterior, central lateral (LC), and lateral posterior regions. T2* values of respective cartilage areas were measured and compared between the two groups using Student t test. AOFAS scoring was performed for clinical evaluation. Then, the association of T2* value with AOFAS score was evaluated by Pearson correlation. The T2* values of total talar cartilage, as well as MA and LC cartilage compartments, in the chronic LAI group were significantly higher than control values (P T2* value of MA in the chronic LAI group was negatively correlated with AOFAS score (r =-0.8089, P T2* measurements. The clinical score correlates highly with T2* value of the MA cartilage compartment, indicating that MA may be the principal cartilage area conferring clinical symptoms. Copyright © 2018 The Association of University Radiologists. Published by Elsevier Inc. All rights reserved.

Development of digital image correlation method to analyse crack ...

Indian Academy of Sciences (India)

samples were performed to verify the performance of the digital image correlation method. ... development cannot be measured accurately. ..... Mendelson A 1983 Plasticity: Theory and application (USA: Krieger Publishing company Malabar,.

Correlation between Wavelength Dispersive X-ray Fluorescence (WDXRF) analysis of hardened concrete for chlorides vs. Atomic Absorption (AA) analysis in accordance with AASHTO T- 260; sampling and testing for chloride ion in concrete and concrete raw mater

Science.gov (United States)

2014-04-01

A correlation between Wavelength Dispersive X-ray Fluorescence(WDXRF) analysis of Hardened : Concrete for Chlorides and Atomic Absorption (AA) analysis (current method AASHTO T-260, procedure B) has been : found and a new method of analysis has been ...

A preliminary study of the T1rho values of normal knee cartilage using 3 T-MRI

International Nuclear Information System (INIS)

Goto, Hajimu; Iwama, Yuki; Fujii, Masahiko; Aoyama, Nobukazu; Kubo, Seiji; Kuroda, Ryosuke; Ohno, Yoshiharu; Sugimura, Kazuro

2012-01-01

Introduction: To investigate the degree of the effect of aging and weight-bearing on T1rho values in normal cartilage. Materials and methods: Thirty-two asymptomatic patients were examined using 3.0-T magnetic resonance imaging (MRI) to determine knee cartilage T1rho values and T2 values. The femoral and tibial cartilage was divided into weight-bearing (WB-Rs) and less-weight-bearing (LWB-Rs) regions. Single regression analysis was used to assess the relationship between cartilage T1rho values and age and between T2 values and age. Analysis of variance and post hoc-testing were used to evaluate differences in WB-Rs and LWB-Rs cartilage T1rho values and T2 values. Multiple linear regression modeling was performed to predict cartilage T1rho values. Results: Cartilage T1rho values correlated positively with age for all cartilage regions tested (p < 0.001). There were no significant correlations between cartilage T2 values and age. In both the medial femoral and tibial cartilage, T1rho values were significantly higher in WB-Rs than in LWB-Rs (p < 0.05). There were no significant differences in T2 values between WB-Rs and LWB-Rs. Multiple linear regression analysis showed that both age and weight-bearing were significant predictors of increased medial knee cartilage T1rho values (p < 0.001). Conclusions: Aging and the degree of weight-bearing correlate with the change in cartilage T1rho values. Based on multiple regression modeling, aging may be a more important factor than weight-bearing for cartilage T1rho values.

Estimation of T2 relaxation time of breast cancer: Correlation with clinical, imaging and pathological features

Energy Technology Data Exchange (ETDEWEB)

Seo, Mirinae; Sohn, Yu Mee [Dept. of Radiology, Kyung Hee University Hospital, College of Medicine, Kyung Hee University, Seoul (Korea, Republic of); Ryu, Jung Kyu; Jahng, Geon Ho; Rhee, Sun Jung; Oh, Jang Hoon; Won, Kyu Yeoun [Kyung Hee University Hospital at Gangdong, College of Medicine, Kyung Hee University, Seoul (Korea, Republic of)

2017-01-15

The purpose of this study was to estimate the T2* relaxation time in breast cancer, and to evaluate the association between the T2* value with clinical-imaging-pathological features of breast cancer. Between January 2011 and July 2013, 107 consecutive women with 107 breast cancers underwent multi-echo T2*-weighted imaging on a 3T clinical magnetic resonance imaging system. The Student's t test and one-way analysis of variance were used to compare the T2* values of cancer for different groups, based on the clinical-imaging-pathological features. In addition, multiple linear regression analysis was performed to find independent predictive factors associated with the T2* values. Of the 107 breast cancers, 92 were invasive and 15 were ductal carcinoma in situ (DCIS). The mean T2* value of invasive cancers was significantly longer than that of DCIS (p = 0.029). Signal intensity on T2-weighted imaging (T2WI) and histologic grade of invasive breast cancers showed significant correlation with T2* relaxation time in univariate and multivariate analysis. Breast cancer groups with higher signal intensity on T2WI showed longer T2* relaxation time (p = 0.005). Cancer groups with higher histologic grade showed longer T2* relaxation time (p = 0.017). The T2* value is significantly longer in invasive cancer than in DCIS. In invasive cancers, T2* relaxation time is significantly longer in higher histologic grades and high signal intensity on T2WI. Based on these preliminary data, quantitative T2* mapping has the potential to be useful in the characterization of breast cancer.

Correlation based method for comparing and reconstructing quasi-identical two-dimensional structures

International Nuclear Information System (INIS)

Mejia-Barbosa, Y.

2000-03-01

We show a method for comparing and reconstructing two similar amplitude-only structures, which are composed by the same number of identical apertures. The structures are two-dimensional and differ only in the location of one of the apertures. The method is based on a subtraction algorithm, which involves the auto-correlations and cross-correlation functions of the compared structures. Experimental results illustrate the feasibility of the method. (author)

Current correlation functions of ideal Fermi gas at finite temperature

Indian Academy of Sciences (India)

in the study of time dependent density functional theory [5] due to the work of Vignale and. Kohn [6,7]. They obtained ... part has relevance to the study of viscous effects [10] in the electron gas and to the dia- magnetic ... is found that the diamagnetic susceptibility, related to the transverse part, smoothly cross over from ...

Tracing Method with Intra and Inter Protocols Correlation

Directory of Open Access Journals (Sweden)

Marin Mangri

2009-05-01

Full Text Available MEGACO or H.248 is a protocol enabling acentralized Softswitch (or MGC to control MGsbetween Voice over Packet (VoP networks andtraditional ones. To analyze much deeper the realimplementations it is useful to use a tracing systemwith intra and inter protocols correlation. For thisreason in the case of MEGACO-H.248 it is necessaryto find the appropriate method of correlation with allprotocols involved. Starting from Rel4 a separation ofCP (Control Plane and UP (User Plane managementwithin the networks appears. MEGACO protocol playsan important role in the migration to the new releasesor from monolithic platform to a network withdistributed components.

The Moulded Site Data (MSD) wind correlation method: description and assessment

Energy Technology Data Exchange (ETDEWEB)

King, C.; Hurley, B.

2004-12-01

The long-term wind resource at a potential windfarm site may be estimated by correlating short-term on-site wind measurements with data from a regional meteorological station. A correlation method developed at Airtricity is described in sufficient detail to be reproduced. An assessment of its performance is also described; the results may serve as a guide to expected accuracy when using the method as part of an annual electricity production estimate for a proposed windfarm. (Author)

Are Mucosa CD4+/CD8+ T-Cells Expressions Correlated with the Endoscopic Appearance of Chronic Gastritis Related with Helicobacter pylori Infection?

Science.gov (United States)

Ratnasari, Neneng; Bayupurnama, Putut; Maduseno, Sutanto; Indrarti, Fahmi; Triwikatmani, Catharina; Harijadi, Achmad; Nurdjanah, Siti

2016-06-01

Local inflammatory processes in the gastric mucosa are followed by extensive immune cell infiltration, resulting in chronic active gastritis characterized by a marked infiltration of T(h)1 cytokine-producing CD4+ and CD8+T-cells Objective. To investigate the correlation between CD4+/CD8+ T-cells in gastric mucosa with endoscopic appearance in chronic gastritis with or without H.pylori infection. Prospective, cross sectional study is performed in a chronic dyspepsia population in July-November 2009 at Dr. Sardjito General Hospital Yogyakarta, Indonesia. The update Sydney system was used to analyze the gastroscopy appearance. Biopsy specimens were stained with HE-stain and IHC-stain. Data were analyzed by t-test, Mann-Whitney and Spearman correlation test. Number of 88 consecutive subjects are enrolled the study (50% male; 50% female), age 46±15 years; 25% H.pylori positive. The expression of CD4+ and CD8+ were higher in H.pylori negative subjects, but only the CD4+ was significant (P=0.011). A significant correlation was found between CD4+ and CD8+ in both subjects (r(Hp+)=0.62 and r(Hp-)=0.68; P<0.05). The expression of CD4+ and CD8+ in H.pylori positive showed a significant correlation with gastric lesions (r(CD4+)=-0.60; r(CD8+)=-0.42 ; P<0.05), only erosion showed a significant difference in both subjects. A positive correlation was found between CD4+ and CD8+ infiltration in both subjects with or without H.pylori infection, and a negative correlation was only found between gastric lesion with CD4+ and CD8+ infiltration in H.pylori subject.

Improvement of correlated sampling Monte Carlo methods for reactivity calculations

International Nuclear Information System (INIS)

Nakagawa, Masayuki; Asaoka, Takumi

1978-01-01

Two correlated Monte Carlo methods, the similar flight path and the identical flight path methods, have been improved to evaluate up to the second order change of the reactivity perturbation. Secondary fission neutrons produced by neutrons having passed through perturbed regions in both unperturbed and perturbed systems are followed in a way to have a strong correlation between secondary neutrons in both the systems. These techniques are incorporated into the general purpose Monte Carlo code MORSE, so as to be able to estimate also the statistical error of the calculated reactivity change. The control rod worths measured in the FCA V-3 assembly are analyzed with the present techniques, which are shown to predict the measured values within the standard deviations. The identical flight path method has revealed itself more useful than the similar flight path method for the analysis of the control rod worth. (auth.)

A general method dealing with correlations in uncertainty propagation in fault trees

International Nuclear Information System (INIS)

Qin Zhang

1989-01-01

This paper deals with the correlations among the failure probabilities (frequencies) of not only the identical basic events but also other basic events in a fault tree. It presents a general and simple method to include these correlations in uncertainty propagation. Two examples illustrate this method and show that neglecting these correlations results in large underestimation of the top event failure probability (frequency). One is the failure of the primary pump in a chemical reactor cooling system, the other example is an accident to a road transport truck carrying toxic waste. (author)

DGDFT: A massively parallel method for large scale density functional theory calculations.

Science.gov (United States)

Hu, Wei; Lin, Lin; Yang, Chao

2015-09-28

We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. By using the pole expansion and selected inversion technique to compute electron density, energy, and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that for the two-dimensional (2D) phosphorene systems studied here, using 37 basis functions per atom allows us to reach an accuracy level of 1.3 × 10(-4) Hartree/atom in terms of the error of energy and 6.2 × 10(-4) Hartree/bohr in terms of the error of atomic force, respectively. DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of 2D phosphorene systems with 3500-14 000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail.

DGDFT: A massively parallel method for large scale density functional theory calculations

International Nuclear Information System (INIS)

Hu, Wei; Yang, Chao; Lin, Lin

2015-01-01

We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. By using the pole expansion and selected inversion technique to compute electron density, energy, and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that for the two-dimensional (2D) phosphorene systems studied here, using 37 basis functions per atom allows us to reach an accuracy level of 1.3 × 10 −4 Hartree/atom in terms of the error of energy and 6.2 × 10 −4 Hartree/bohr in terms of the error of atomic force, respectively. DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of 2D phosphorene systems with 3500-14 000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail

DGDFT: A massively parallel method for large scale density functional theory calculations

Energy Technology Data Exchange (ETDEWEB)

Hu, Wei, E-mail: whu@lbl.gov; Yang, Chao, E-mail: cyang@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Lin, Lin, E-mail: linlin@math.berkeley.edu [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Mathematics, University of California, Berkeley, California 94720 (United States)

2015-09-28

We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. By using the pole expansion and selected inversion technique to compute electron density, energy, and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that for the two-dimensional (2D) phosphorene systems studied here, using 37 basis functions per atom allows us to reach an accuracy level of 1.3 × 10{sup −4} Hartree/atom in terms of the error of energy and 6.2 × 10{sup −4} Hartree/bohr in terms of the error of atomic force, respectively. DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of 2D phosphorene systems with 3500-14 000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail.

Histogram analysis of apparent diffusion coefficient at 3.0 T in urinary bladder lesions: correlation with pathologic findings.

Science.gov (United States)

Suo, Shi-Teng; Chen, Xiao-Xi; Fan, Yu; Wu, Lian-Ming; Yao, Qiu-Ying; Cao, Meng-Qiu; Liu, Qiang; Xu, Jian-Rong

2014-08-01

To investigate the potential value of histogram analysis of apparent diffusion coefficient (ADC) obtained at standard (700 s/mm(2)) and high (1500 s/mm(2)) b values on a 3.0-T scanner in the differentiation of bladder cancer from benign lesions and in assessing bladder tumors of different pathologic T stages and to evaluate the diagnostic performance of ADC-based histogram parameters. In all, 52 patients with bladder lesions, including benign lesions (n = 7) and malignant tumors (n = 45; T1 stage or less, 23; T2 stage, 7; T3 stage, 8; and T4 stage, 7), were retrospectively evaluated. Magnetic resonance examination at 3.0 T and diffusion-weighted imaging were performed. ADC maps were obtained at two b values (b = 700 and 1500 s/mm(2); ie, ADC-700 and ADC-1500). Parameters of histogram analysis included mean, kurtosis, skewness, and entropy. The correlations between these parameters and pathologic results were revealed. Receiver operating characteristic (ROC) curves were generated to determine the diagnostic value of histogram parameters. Significant differences were found in mean ADC-700, mean ADC-1500, skewness ADC-1500, and kurtosis ADC-1500 between bladder cancer and benign lesions (P = .002-.032). There were also significant differences in mean ADC-700, mean ADC-1500, and kurtosis ADC-1500 among bladder tumors of different pathologic T stages (P = .000-.046). No significant differences were observed in other parameters. Mean ADC-1500 and kurtosis ADC-1500 were significantly correlated with T stage, respectively (ρ = -0.614, P Histogram analysis of ADC-1500 at 3.0 T can be useful in evaluation of bladder lesions. A combination of mean ADC-1500 and kurtosis ADC-1500 may be more beneficial in the differentiation of benign and malignant lesions. Mean ADC-1500 was the most promising parameter for differentiating low- from high-stage bladder cancer. Copyright © 2014 AUR. Published by Elsevier Inc. All rights reserved.

Contrast-enhanced 3T MR Perfusion of Musculoskeletal Tumours: T1 Value Heterogeneity Assessment and Evaluation of the Influence of T1 Estimation Methods on Quantitative Parameters.

Science.gov (United States)

Gondim Teixeira, Pedro Augusto; Leplat, Christophe; Chen, Bailiang; De Verbizier, Jacques; Beaumont, Marine; Badr, Sammy; Cotten, Anne; Blum, Alain

2017-12-01

To evaluate intra-tumour and striated muscle T1 value heterogeneity and the influence of different methods of T1 estimation on the variability of quantitative perfusion parameters. Eighty-two patients with a histologically confirmed musculoskeletal tumour were prospectively included in this study and, with ethics committee approval, underwent contrast-enhanced MR perfusion and T1 mapping. T1 value variations in viable tumour areas and in normal-appearing striated muscle were assessed. In 20 cases, normal muscle perfusion parameters were calculated using three different methods: signal based and gadolinium concentration based on fixed and variable T1 values. Tumour and normal muscle T1 values were significantly different (p = 0.0008). T1 value heterogeneity was higher in tumours than in normal muscle (variation of 19.8% versus 13%). The T1 estimation method had a considerable influence on the variability of perfusion parameters. Fixed T1 values yielded higher coefficients of variation than variable T1 values (mean 109.6 ± 41.8% and 58.3 ± 14.1% respectively). Area under the curve was the least variable parameter (36%). T1 values in musculoskeletal tumours are significantly different and more heterogeneous than normal muscle. Patient-specific T1 estimation is needed for direct inter-patient comparison of perfusion parameters. • T1 value variation in musculoskeletal tumours is considerable. • T1 values in muscle and tumours are significantly different. • Patient-specific T1 estimation is needed for comparison of inter-patient perfusion parameters. • Technical variation is higher in permeability than semiquantitative perfusion parameters.

Quantitative T1 and T2* carotid atherosclerotic plaque imaging using a three-dimensional multi-echo phase-sensitive inversion recovery sequence: a feasibility study.

Science.gov (United States)

Fujiwara, Yasuhiro; Maruyama, Hirotoshi; Toyomaru, Kanako; Nishizaka, Yuri; Fukamatsu, Masahiro

2018-06-01

Magnetic resonance imaging (MRI) is widely used to detect carotid atherosclerotic plaques. Although it is important to evaluate vulnerable carotid plaques containing lipids and intra-plaque hemorrhages (IPHs) using T 1 -weighted images, the image contrast changes depending on the imaging settings. Moreover, to distinguish between a thrombus and a hemorrhage, it is useful to evaluate the iron content of the plaque using both T 1 -weighted and T 2 *-weighted images. Therefore, a quantitative evaluation of carotid atherosclerotic plaques using T 1 and T 2 * values may be necessary for the accurate evaluation of plaque components. The purpose of this study was to determine whether the multi-echo phase-sensitive inversion recovery (mPSIR) sequence can improve T 1 contrast while simultaneously providing accurate T 1 and T 2 * values of an IPH. T 1 and T 2 * values measured using mPSIR were compared to values from conventional methods in phantom and in vivo studies. In the phantom study, the T 1 and T 2 * values estimated using mPSIR were linearly correlated with those of conventional methods. In the in vivo study, mPSIR demonstrated higher T 1 contrast between the IPH phantom and sternocleidomastoid muscle than the conventional method. Moreover, the T 1 and T 2 * values of the blood vessel wall and sternocleidomastoid muscle estimated using mPSIR were correlated with values measured by conventional methods and with values reported previously. The mPSIR sequence improved T 1 contrast while simultaneously providing accurate T 1 and T 2 * values of the neck region. Although further study is required to evaluate the clinical utility, mPSIR may improve carotid atherosclerotic plaque detection and provide detailed information about plaque components.

Atmospheric pollution measurement by optical cross correlation methods - A concept

Science.gov (United States)

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.

The carbon-substitutional-carbon-interstitial (CsCi) defect pair in silicon from hybrid functional calculations

CSIR Research Space (South Africa)

Ouma, CNM

2016-06-01

Full Text Available defects and defect complexes. Very few theoretical studies have attempted to investigate defect metastability[23,24]. 2.0 Computational details All DFT calculations were done based on the generalized Kohn-Sham approach[25] and the projector... (2014) 141–143. [25] W. Kohn, L.J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Phys. Rev. 140 (1965) A1133–A1138. doi:10.1103/PhysRev.140.A1133. [26] G. Kresse, D. Joubert, From ultrasoft pseudopotentials...

Gadoxate-enhanced T1-weighted MR cholangiography: comparison of 1.5 T and 3.0 T

Energy Technology Data Exchange (ETDEWEB)

Koelblinger, C.; Schima, W.; Weber, M.; Mang, T.; Nemec, S.; Kulinna-Cosentini, C.; Bastati, N.; Ba-Ssalamah, A. [Universitaetsklinik fuer Radiodiagnostik, Medizinische Univ. Wien (Austria)

2009-06-15

Purpose: to qualitatively and quantitatively compare gadoxate-enhanced T1-weighted MR cholangiography at magnetic field strengths of 1.5 T and 3.0 T. Materials and methods: a total of 40 patients with a non-dilated biliary system were retrospectively included in the study. T1-weighted MR cholangiography 20 min after IV administration of 0.025 mmol/kg gadoxate (Primovist trademark) was performed in 20 patients at 1.5 T and in another 20 patients at 3.0 T. Contrast-to-noise ratios (CNR) of the biliary system (common bile duct - CBD, right hepatic duct - RHD, left hepatic duct - LHD) compared to the periductal tissue were measured. Two radiologists also qualitatively assessed the visibility of the intrahepatic and extrahepatic biliary system using a six-point rating scale. The Mann-Whitney U-test and Pearson's correlation coefficient were used for statistical analysis. Results: the CNRs of the intrahepatic and extrahepatic hepatic bile ducts were significantly higher at 3.0 T. Qualitative analysis showed a significant superiority for 3.0 T in the delineation of the intrahepatic biliary system (RHD, LHD, segmental ducts). (orig.)

Correlation functions of the Ising model and the eight-vertex model

International Nuclear Information System (INIS)

Ko, L.F.

1986-01-01

Calculations for the two-point correlation functions in the scaling limit for two statistical models are presented. In Part I, the Ising model with a linear defect is studied for T T/sub c/. The transfer matrix method of Onsager and Kaufman is used. The energy-density correlation is given by functions related to the modified Bessel functions. The dispersion expansion for the spin-spin correlation functions are derived. The dominant behavior for large separations at T not equal to T/sub c/ is extracted. It is shown that these expansions lead to systems of Fredholm integral equations. In Part II, the electric correlation function of the eight-vertex model for T < T/sub c/ is studied. The eight vertex model decouples to two independent Ising models when the four spin coupling vanishes. To first order in the four-spin coupling, the electric correlation function is related to a three-point function of the Ising model. This relation is systematically investigated and the full dispersion expansion (to first order in four-spin coupling) is obtained. The results is a new kind of structure which, unlike those of many solvable models, is apparently not expressible in terms of linear integral equations

Libraries for spectrum identification: Method of normalized coordinates versus linear correlation

International Nuclear Information System (INIS)

Ferrero, A.; Lucena, P.; Herrera, R.G.; Dona, A.; Fernandez-Reyes, R.; Laserna, J.J.

2008-01-01

In this work it is proposed that an easy solution based directly on linear algebra in order to obtain the relation between a spectrum and a spectrum base. This solution is based on the algebraic determination of an unknown spectrum coordinates with respect to a spectral library base. The identification capacity comparison between this algebraic method and the linear correlation method has been shown using experimental spectra of polymers. Unlike the linear correlation (where the presence of impurities may decrease the discrimination capacity), this method allows to detect quantitatively the existence of a mixture of several substances in a sample and, consequently, to beer in mind impurities for improving the identification

Methods for converging correlation energies within the dielectric matrix formalism

Science.gov (United States)

Dixit, Anant; Claudot, Julien; Gould, Tim; Lebègue, Sébastien; Rocca, Dario

2018-03-01

Within the dielectric matrix formalism, the random-phase approximation (RPA) and analogous methods that include exchange effects are promising approaches to overcome some of the limitations of traditional density functional theory approximations. The RPA-type methods however have a significantly higher computational cost, and, similarly to correlated quantum-chemical methods, are characterized by a slow basis set convergence. In this work we analyzed two different schemes to converge the correlation energy, one based on a more traditional complete basis set extrapolation and one that converges energy differences by accounting for the size-consistency property. These two approaches have been systematically tested on the A24 test set, for six points on the potential-energy surface of the methane-formaldehyde complex, and for reaction energies involving the breaking and formation of covalent bonds. While both methods converge to similar results at similar rates, the computation of size-consistent energy differences has the advantage of not relying on the choice of a specific extrapolation model.