Point Set Denoising Using Bootstrap-Based Radial Basis Function.

Directory of Open Access Journals (Sweden)

Khang Jie Liew

Full Text Available This paper examines the application of a bootstrap test error estimation of radial basis functions, specifically thin-plate spline fitting, in surface smoothing. The presence of noisy data is a common issue of the point set model that is generated from 3D scanning devices, and hence, point set denoising is one of the main concerns in point set modelling. Bootstrap test error estimation, which is applied when searching for the smoothing parameters of radial basis functions, is revisited. The main contribution of this paper is a smoothing algorithm that relies on a bootstrap-based radial basis function. The proposed method incorporates a k-nearest neighbour search and then projects the point set to the approximated thin-plate spline surface. Therefore, the denoising process is achieved, and the features are well preserved. A comparison of the proposed method with other smoothing methods is also carried out in this study.

Dynamical pruning of static localized basis sets in time-dependent quantum dynamics

NARCIS (Netherlands)

McCormack, D.A.

2006-01-01

We investigate the viability of dynamical pruning of localized basis sets in time-dependent quantum wave packet methods. Basis functions that have a very small population at any given time are removed from the active set. The basis functions themselves are time independent, but the set of active

Basis set construction for molecular electronic structure theory: natural orbital and Gauss-Slater basis for smooth pseudopotentials.

Science.gov (United States)

Petruzielo, F R; Toulouse, Julien; Umrigar, C J

2011-02-14

A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated. First, weak coupling exists between the optimal exponents of primitives with different angular momenta. Second, the optimal primitive exponents for a chosen system depend weakly on the particular level of theory employed for optimization. The explicit case considered here is a basis set appropriate for the Burkatzki-Filippi-Dolg pseudopotentials. Since these pseudopotentials are finite at nuclei and have a Coulomb tail, the recently proposed Gauss-Slater functions are the appropriate primitives. Double- and triple-zeta bases are developed for elements hydrogen through argon. These new bases offer significant gains over the corresponding Burkatzki-Filippi-Dolg bases at various levels of theory. Using a Gaussian expansion of the basis functions, these bases can be employed in any electronic structure method. Quantum Monte Carlo provides an added benefit: expansions are unnecessary since the integrals are evaluated numerically.

International bowel function extended spinal cord injury data set

DEFF Research Database (Denmark)

Krogh, K; Perkash, I; Stiens, S A

2008-01-01

and the ASIA Board. Relevant and interested scientific and professional organizations and societies (around 40) were also invited to review the data set and it was posted on the ISCoS and ASIA websites for 3 months to allow comments and suggestions. The ISCoS Scientific Committee, ISCoS Council and ASIA Board......STUDY DESIGN: International expert working group.Objective:To develop an International Bowel Function Extended Spinal Cord Injury (SCI) Data Set presenting a standardized format for the collection and reporting of an extended amount of information on bowel function. SETTING: Working group...... consisting of members appointed by the American Spinal Injury Association (ASIA) and the International Spinal Cord Society (ISCoS). METHODS: A draft prepared by the working group was reviewed by Executive Committee of the International SCI Standards and Data Sets and later by the ISCoS Scientific Committee...

On the performance of atomic natural orbital basis sets: A full configuration interaction study

International Nuclear Information System (INIS)

Illas, F.; Ricart, J.M.; Rubio, J.; Bagus, P.S.

1990-01-01

The performance of atomic natural orbital (ANO) basis sets has been studied by comparing self-consistant field (SCF) and full configuration interaction (CI) results obtained for the first row atoms and hydrides. The ANO results have been compared with those obtained using a segmented basis set containing the same number of contracted basis functions. The total energies obtained with the ANO basis sets are always lower than the one obtained by using the segmented one. However, for the hydrides, differential electronic correlation energy obtained with the ANO basis set may be smaller than the one recovered with the segmented set. We relate this poorer differential correlation energy for the ANO basis set to the fact that only one contracted d function is used for the ANO and segmented basis sets

Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations.

Science.gov (United States)

Brandenburg, Jan Gerit; Alessio, Maristella; Civalleri, Bartolomeo; Peintinger, Michael F; Bredow, Thomas; Grimme, Stefan

2013-09-26

We extend the previously developed geometrical correction for the inter- and intramolecular basis set superposition error (gCP) to periodic density functional theory (DFT) calculations. We report gCP results compared to those from the standard Boys-Bernardi counterpoise correction scheme and large basis set calculations. The applicability of the method to molecular crystals as the main target is tested for the benchmark set X23. It consists of 23 noncovalently bound crystals as introduced by Johnson et al. (J. Chem. Phys. 2012, 137, 054103) and refined by Tkatchenko et al. (J. Chem. Phys. 2013, 139, 024705). In order to accurately describe long-range electron correlation effects, we use the standard atom-pairwise dispersion correction scheme DFT-D3. We show that a combination of DFT energies with small atom-centered basis sets, the D3 dispersion correction, and the gCP correction can accurately describe van der Waals and hydrogen-bonded crystals. Mean absolute deviations of the X23 sublimation energies can be reduced by more than 70% and 80% for the standard functionals PBE and B3LYP, respectively, to small residual mean absolute deviations of about 2 kcal/mol (corresponding to 13% of the average sublimation energy). As a further test, we compute the interlayer interaction of graphite for varying distances and obtain a good equilibrium distance and interaction energy of 6.75 Å and -43.0 meV/atom at the PBE-D3-gCP/SVP level. We fit the gCP scheme for a recently developed pob-TZVP solid-state basis set and obtain reasonable results for the X23 benchmark set and the potential energy curve for water adsorption on a nickel (110) surface.

Molecular basis sets - a general similarity-based approach for representing chemical spaces.

Science.gov (United States)

Raghavendra, Akshay S; Maggiora, Gerald M

2007-01-01

A new method, based on generalized Fourier analysis, is described that utilizes the concept of "molecular basis sets" to represent chemical space within an abstract vector space. The basis vectors in this space are abstract molecular vectors. Inner products among the basis vectors are determined using an ansatz that associates molecular similarities between pairs of molecules with their corresponding inner products. Moreover, the fact that similarities between pairs of molecules are, in essentially all cases, nonzero implies that the abstract molecular basis vectors are nonorthogonal, but since the similarity of a molecule with itself is unity, the molecular vectors are normalized to unity. A symmetric orthogonalization procedure, which optimally preserves the character of the original set of molecular basis vectors, is used to construct appropriate orthonormal basis sets. Molecules can then be represented, in general, by sets of orthonormal "molecule-like" basis vectors within a proper Euclidean vector space. However, the dimension of the space can become quite large. Thus, the work presented here assesses the effect of basis set size on a number of properties including the average squared error and average norm of molecular vectors represented in the space-the results clearly show the expected reduction in average squared error and increase in average norm as the basis set size is increased. Several distance-based statistics are also considered. These include the distribution of distances and their differences with respect to basis sets of differing size and several comparative distance measures such as Spearman rank correlation and Kruscal stress. All of the measures show that, even though the dimension can be high, the chemical spaces they represent, nonetheless, behave in a well-controlled and reasonable manner. Other abstract vector spaces analogous to that described here can also be constructed providing that the appropriate inner products can be directly

Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures.

Science.gov (United States)

Papior, Nick R; Calogero, Gaetano; Brandbyge, Mads

2018-06-27

We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C 60 ). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.

Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory

Science.gov (United States)

Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.

1990-01-01

New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.

Recycling research on spent fluorescent lamps on the basis of extended producer responsibility in China.

Science.gov (United States)

Peng, Lihong; Wang, Yejun; Chang, Chang-Tang

2014-11-01

Mercury is a physiological toxin released by spent fluorescent lamps (SFLs) and is considered a serious pollutant. As the world's largest producer of fluorescent lamps, China suffers from SFL pollution because of inefficient recycling and management of SFLs. Drawing upon the most successful practices worldwide, this paper suggests the recycling of SFLs on the basis of the extended producer responsibility (EPR) system in China. Manufacturers and importers are the main parties responsible for the take-back, recycling, and disposal ofSFLs in the EPR system. In view of the situation in China and to address the objectives of the EPR system, this paper recommends the implementation of a third-party take-back mode for small- and medium-scale enterprises and of a takeback mode for large enterprises to be carried out by original equipment manufacturers. This paper suggests an extended responsibility fund to finance and support the SFL recycling system and discusses in detail the different recycling network systems and fund flows of the two take-back modes. By conducting a case study, the authors determine that the subsidy rate for SFLs that a recycling company can obtain from the extended responsibility fund for recycling and disposing of lamps can be set at $1.35/kg. The authors also predict the levy level that fluorescent lamp manufacturers must submit.

Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities.

Science.gov (United States)

Zaleśny, Robert; Baranowska-Łączkowska, Angelika; Medveď, Miroslav; Luis, Josep M

2015-09-08

In the present work, we perform an assessment of several property-oriented atomic basis sets in computing (hyper)polarizabilities with a focus on the vibrational contributions. Our analysis encompasses the Pol and LPol-ds basis sets of Sadlej and co-workers, the def2-SVPD and def2-TZVPD basis sets of Rappoport and Furche, and the ORP basis set of Baranowska-Łączkowska and Łączkowski. Additionally, we use the d-aug-cc-pVQZ and aug-cc-pVTZ basis sets of Dunning and co-workers to determine the reference estimates of the investigated electric properties for small- and medium-sized molecules, respectively. We combine these basis sets with ab initio post-Hartree-Fock quantum-chemistry approaches (including the coupled cluster method) to calculate electronic and nuclear relaxation (hyper)polarizabilities of carbon dioxide, formaldehyde, cis-diazene, and a medium-sized Schiff base. The primary finding of our study is that, among all studied property-oriented basis sets, only the def2-TZVPD and ORP basis sets yield nuclear relaxation (hyper)polarizabilities of small molecules with average absolute errors less than 5.5%. A similar accuracy for the nuclear relaxation (hyper)polarizabilites of the studied systems can also be reached using the aug-cc-pVDZ basis set (5.3%), although for more accurate calculations of vibrational contributions, i.e., average absolute errors less than 1%, the aug-cc-pVTZ basis set is recommended. It was also demonstrated that anharmonic contributions to first and second hyperpolarizabilities of a medium-sized Schiff base are particularly difficult to accurately predict at the correlated level using property-oriented basis sets. For instance, the value of the nuclear relaxation first hyperpolarizability computed at the MP2/def2-TZVPD level of theory is roughly 3 times larger than that determined using the aug-cc-pVTZ basis set. We link the failure of the def2-TZVPD basis set with the difficulties in predicting the first-order field

A Comparison of the Behavior of Functional/Basis Set Combinations for Hydrogen-Bonding in the Water Dimer with Emphasis on Basis Set Superposition Error

OpenAIRE

Plumley, Joshua A.; Dannenberg, J. J.

2011-01-01

We evaluate the performance of nine functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-DFT molecular orbital calculations and to experimenta...

Some considerations about Gaussian basis sets for electric property calculations

Science.gov (United States)

Arruda, Priscilla M.; Canal Neto, A.; Jorge, F. E.

Recently, segmented contracted basis sets of double, triple, and quadruple zeta valence quality plus polarization functions (XZP, X = D, T, and Q, respectively) for the atoms from H to Ar were reported. In this work, with the objective of having a better description of polarizabilities, the QZP set was augmented with diffuse (s and p symmetries) and polarization (p, d, f, and g symmetries) functions that were chosen to maximize the mean dipole polarizability at the UHF and UMP2 levels, respectively. At the HF and B3LYP levels of theory, electric dipole moment and static polarizability for a sample of molecules were evaluated. Comparison with experimental data and results obtained with a similar size basis set, whose diffuse functions were optimized for the ground state energy of the anion, was done.

Development of new auxiliary basis functions of the Karlsruhe segmented contracted basis sets including diffuse basis functions (def2-SVPD, def2-TZVPPD, and def2-QVPPD) for RI-MP2 and RI-CC calculations.

Science.gov (United States)

Hellweg, Arnim; Rappoport, Dmitrij

2015-01-14

We report optimized auxiliary basis sets for use with the Karlsruhe segmented contracted basis sets including moderately diffuse basis functions (Rappoport and Furche, J. Chem. Phys., 2010, 133, 134105) in resolution-of-the-identity (RI) post-self-consistent field (post-SCF) computations for the elements H-Rn (except lanthanides). The errors of the RI approximation using optimized auxiliary basis sets are analyzed on a comprehensive test set of molecules containing the most common oxidation states of each element and do not exceed those of the corresponding unaugmented basis sets. During these studies an unsatisfying performance of the def2-SVP and def2-QZVPP auxiliary basis sets for Barium was found and improved sets are provided. We establish the versatility of the def2-SVPD, def2-TZVPPD, and def2-QZVPPD basis sets for RI-MP2 and RI-CC (coupled-cluster) energy and property calculations. The influence of diffuse basis functions on correlation energy, basis set superposition error, atomic electron affinity, dipole moments, and computational timings is evaluated at different levels of theory using benchmark sets and showcase examples.

Correlation consistent basis sets for actinides. I. The Th and U atoms

Energy Technology Data Exchange (ETDEWEB)

Peterson, Kirk A., E-mail: kipeters@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States)

2015-02-21

New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc − pV nZ − PP and cc − pV nZ − DK3, as well as outer-core correlation (valence + 5s5p5d), cc − pwCV nZ − PP and cc − pwCV nZ − DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Both series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThF{sub n} (n = 2 − 4), ThO{sub 2}, and UF{sub n} (n = 4 − 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF{sub 4}, ThF{sub 3}, ThF{sub 2}, and ThO{sub 2} are all within their experimental uncertainties. Bond dissociation energies of ThF{sub 4} and ThF{sub 3}, as well as UF{sub 6} and UF{sub 5}, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF{sub 4} and ThO{sub 2}. The DKH3 atomization energy of ThO{sub 2} was calculated to be smaller than the DKH2

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

International Nuclear Information System (INIS)

Mao, Yuezhi; Horn, Paul R.; Mardirossian, Narbe; Head-Gordon, Teresa; Skylaris, Chris-Kriton; Head-Gordon, Martin

2016-01-01

Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set produces <0.15 kcal/mol root-mean-square deviations for most of the tested TC datasets, and <0.1 kcal/mol for most of the NC datasets. The performance of density functionals near the basis set limit can be even better reproduced. With further improvement to its implementation, MAB-SCF (PC) is a promising lower-cost substitute for conventional large-basis calculations as a method to approach the basis set limit of modern density functionals.

Incomplete basis-set problem. V. Application of CIBS to many-electron systems

International Nuclear Information System (INIS)

McDowell, K.; Lewis, L.

1982-01-01

Five versions of CIBS (corrections to an incomplete basis set) theory are used to compute first and second corrections to Roothaan--Hartree--Fock energies via expansion of a given basis set. Version one is an order by order perturbation approximation which neglects virtual orbitals; version two is a full CIBS expansion which neglects virtual orbitals; version three is an order by order perturbation approximation which includes virtual orbitals; version four is a full CIBS expansion which includes orthogonalization to virtual orbitals but neglects virtual orbital coupling terms; and version five is a full CIBS expansion with inclusion of coupling to virtual orbitals. Results are presented for the atomic and molecular systems He, Be, H 2 , LiH, Li 2 , and H 2 O. Version five is shown to produce a corrected Hartree--Fock energy which is essentially in agreement with a comparable SCF result using the same expanded basis set. Versions one through four yield varying degrees of agreement; however, it is evident that the effect of the virtual orbitals must be included. From the results, CIBS version five is shown to be a viable quantitative procedure which can be used to expand or to study the use of basis sets in quantum chemistry

Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

International Nuclear Information System (INIS)

Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook; Kim, Woo Youn

2015-01-01

We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal to 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems

Polarization functions for the modified m6-31G basis sets for atoms Ga through Kr.

Science.gov (United States)

Mitin, Alexander V

2013-09-05

The 2df polarization functions for the modified m6-31G basis sets of the third-row atoms Ga through Kr (Int J Quantum Chem, 2007, 107, 3028; Int J. Quantum Chem, 2009, 109, 1158) are proposed. The performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets were examined in molecular calculations carried out by the density functional theory (DFT) method with B3LYP hybrid functional, Møller-Plesset perturbation theory of the second order (MP2), quadratic configuration interaction method with single and double substitutions and were compared with those for the known 6-31G basis sets as well as with the other similar 641 and 6-311G basis sets with and without polarization functions. Obtained results have shown that the performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets are better in comparison with the performances of the known 6-31G, 6-31G(d,p) and 6-31G(2df,p) basis sets. These improvements are mainly reached due to better approximations of different electrons belonging to the different atomic shells in the modified basis sets. Applicability of the modified basis sets in thermochemical calculations is also discussed. © 2013 Wiley Periodicals, Inc.

Energy optimized Gaussian basis sets for the atoms T1 - Rn

International Nuclear Information System (INIS)

Faegri, K. Jr.

1987-01-01

Energy optimized Gaussian basis sets have been derived for the atoms Tl-Rn. Two sets are presented - a (20,16,10,6) set and a (22,17,13,8) set. The smallest sets yield atomic energies 107 to 123 mH above the numerical Hartree-Fock values, while the larger sets give energies 11 mH above the numerical results. Energy trends from the smaller sets indicate that reduced shielding by p-electrons may place a greater demand on the flexibility of d- and f-orbital description for the lighter elements of the series

Conductance calculations with a wavelet basis set

DEFF Research Database (Denmark)

Thygesen, Kristian Sommer; Bollinger, Mikkel; Jacobsen, Karsten Wedel

2003-01-01

We present a method based on density functional theory (DFT) for calculating the conductance of a phase-coherent system. The metallic contacts and the central region where the electron scattering occurs, are treated on the same footing taking their full atomic and electronic structure into account....... The linear-response conductance is calculated from the Green's function which is represented in terms of a system-independent basis set containing wavelets with compact support. This allows us to rigorously separate the central region from the contacts and to test for convergence in a systematic way...

Correlation consistent basis sets for lanthanides: The atoms La–Lu

Energy Technology Data Exchange (ETDEWEB)

Lu, Qing; Peterson, Kirk A., E-mail: kipeters@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States)

2016-08-07

Using the 3rd-order Douglas-Kroll-Hess (DKH3) Hamiltonian, all-electron correlation consistent basis sets of double-, triple-, and quadruple-zeta quality have been developed for the lanthanide elements La through Lu. Basis sets designed for the recovery of valence correlation (defined here as 4f5s5p5d6s), cc-pVnZ-DK3, and outer-core correlation (valence + 4s4p4d), cc-pwCVnZ-DK3, are reported (n = D, T, and Q). Systematic convergence of both Hartree-Fock and correlation energies towards their respective complete basis set (CBS) limits are observed. Benchmark calculations of the first three ionization potentials (IPs) of La through Lu are reported at the DKH3 coupled cluster singles and doubles with perturbative triples, CCSD(T), level of theory, including effects of correlation down through the 4s electrons. Spin-orbit coupling is treated at the 2-component HF level. After extrapolation to the CBS limit, the average errors with respect to experiment were just 0.52, 1.14, and 4.24 kcal/mol for the 1st, 2nd, and 3rd IPs, respectively, compared to the average experimental uncertainties of 0.03, 1.78, and 2.65 kcal/mol, respectively. The new basis sets are also used in CCSD(T) benchmark calculations of the equilibrium geometries, atomization energies, and heats of formation for Gd{sub 2}, GdF, and GdF{sub 3}. Except for the equilibrium geometry and harmonic frequency of GdF, which are accurately known from experiment, all other calculated quantities represent significant improvements compared to the existing experimental quantities. With estimated uncertainties of about ±3 kcal/mol, the 0 K atomization energies (298 K heats of formation) are calculated to be (all in kcal/mol): 33.2 (160.1) for Gd{sub 2}, 151.7 (−36.6) for GdF, and 447.1 (−295.2) for GdF{sub 3}.

Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields

Science.gov (United States)

Zhu, Wuming; Trickey, S. B.

2017-12-01

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li+, Be+, and B+, in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field.

Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields.

Science.gov (United States)

Zhu, Wuming; Trickey, S B

2017-12-28

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li + , Be + , and B + , in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B

Current-voltage curves for molecular junctions computed using all-electron basis sets

International Nuclear Information System (INIS)

Bauschlicher, Charles W.; Lawson, John W.

2006-01-01

We present current-voltage (I-V) curves computed using all-electron basis sets on the conducting molecule. The all-electron results are very similar to previous results obtained using effective core potentials (ECP). A hybrid integration scheme is used that keeps the all-electron calculations cost competitive with respect to the ECP calculations. By neglecting the coupling of states to the contacts below a fixed energy cutoff, the density matrix for the core electrons can be evaluated analytically. The full density matrix is formed by adding this core contribution to the valence part that is evaluated numerically. Expanding the definition of the core in the all-electron calculations significantly reduces the computational effort and, up to biases of about 2 V, the results are very similar to those obtained using more rigorous approaches. The convergence of the I-V curves and transmission coefficients with respect to basis set is discussed. The addition of diffuse functions is critical in approaching basis set completeness

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements

Science.gov (United States)

Hill, J. Grant; Peterson, Kirk A.

2017-12-01

New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements.

Science.gov (United States)

Hill, J Grant; Peterson, Kirk A

2017-12-28

New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

Localized orbitals vs. pseudopotential-plane waves basis sets: performances and accuracy for molecular magnetic systems

CERN Document Server

Massobrio, C

2003-01-01

Density functional theory, in combination with a) a careful choice of the exchange-correlation part of the total energy and b) localized basis sets for the electronic orbital, has become the method of choice for calculating the exchange-couplings in magnetic molecular complexes. Orbital expansion on plane waves can be seen as an alternative basis set especially suited to allow optimization of newly synthesized materials of unknown geometries. However, little is known on the predictive power of this scheme to yield quantitative values for exchange coupling constants J as small as a few hundredths of eV (50-300 cm sup - sup 1). We have used density functional theory and a plane waves basis set to calculate the exchange couplings J of three homodinuclear Cu-based molecular complexes with experimental values ranging from +40 cm sup - sup 1 to -300 cm sup - sup 1. The plane waves basis set proves as accurate as the localized basis set, thereby suggesting that this approach can be reliably employed to predict and r...

Localized orbitals vs. pseudopotential-plane waves basis sets: performances and accuracy for molecular magnetic systems

International Nuclear Information System (INIS)

Massobrio, C.; Ruiz, E.

2003-01-01

Density functional theory, in combination with a) a careful choice of the exchange-correlation part of the total energy and b) localized basis sets for the electronic orbital, has become the method of choice for calculating the exchange-couplings in magnetic molecular complexes. Orbital expansion on plane waves can be seen as an alternative basis set especially suited to allow optimization of newly synthesized materials of unknown geometries. However, little is known on the predictive power of this scheme to yield quantitative values for exchange coupling constants J as small as a few hundredths of eV (50-300 cm -1 ). We have used density functional theory and a plane waves basis set to calculate the exchange couplings J of three homodinuclear Cu-based molecular complexes with experimental values ranging from +40 cm -1 to -300 cm -1 . The plane waves basis set proves as accurate as the localized basis set, thereby suggesting that this approach can be reliably employed to predict and rationalize the magnetic properties of molecular-based materials. (author)

Correlation Coefficients of Extended Hesitant Fuzzy Sets and Their Applications to Decision Making

Directory of Open Access Journals (Sweden)

Na Lu

2017-03-01

Full Text Available Extended hesitant fuzzy sets (EHFSs, which allow the membership degree of an element to a set represented by several possible value-groups, can be considered as a powerful tool to express uncertain information in the process of group decision making. Therefore, we derive some correlation coefficients between EHFSs, which contain two cases, the correlation coefficients taking into account the length of extended hesitant fuzzy elements (EHFEs and the correlation coefficients without taking into account the length of EHFEs, as a new extension of existing correlation coefficients for hesitant fuzzy sets (HFSs and apply them to decision making under extended hesitant fuzzy environments. A real-world example based on the energy policy problem is employed to illustrate the actual need for dealing with the difference of evaluation information provided by different experts without information loss in decision making processes.

Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

International Nuclear Information System (INIS)

Souza, Fabio A. L. de; Jorge, Francisco E.

2013-01-01

A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

Energy Technology Data Exchange (ETDEWEB)

Souza, Fabio A. L. de; Jorge, Francisco E., E-mail: jorge@cce.ufes.br [Departamento de Fisica, Universidade Federal do Espirito Santo, 29060-900 Vitoria-ES (Brazil)

2013-07-15

A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

A Hartree–Fock study of the confined helium atom: Local and global basis set approaches

Energy Technology Data Exchange (ETDEWEB)

Young, Toby D., E-mail: tyoung@ippt.pan.pl [Zakład Metod Komputerowych, Instytut Podstawowych Prolemów Techniki Polskiej Akademia Nauk, ul. Pawińskiego 5b, 02-106 Warszawa (Poland); Vargas, Rubicelia [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico); Garza, Jorge, E-mail: jgo@xanum.uam.mx [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico)

2016-02-15

Two different basis set methods are used to calculate atomic energy within Hartree–Fock theory. The first is a local basis set approach using high-order real-space finite elements and the second is a global basis set approach using modified Slater-type orbitals. These two approaches are applied to the confined helium atom and are compared by calculating one- and two-electron contributions to the total energy. As a measure of the quality of the electron density, the cusp condition is analyzed. - Highlights: • Two different basis set methods for atomic Hartree–Fock theory. • Galerkin finite element method and modified Slater-type orbitals. • Confined atom model (helium) under small-to-extreme confinement radii. • Detailed analysis of the electron wave-function and the cusp condition.

International spinal cord injury endocrine and metabolic extended data set

DEFF Research Database (Denmark)

Bauman, W A; Wecht, J M; Biering-Sørensen, F

2017-01-01

findings in the SCI population. SETTING: This study was conducted in an international setting. METHODS: The ISCIEMEDS was developed by a working group. The initial ISCIEMEDS was revised based on suggestions from members of the International SCI Data Sets Committee, the International Spinal Cord Society......OBJECTIVE: The objective of this study was to develop the International Spinal Cord Injury (SCI) Endocrine and Metabolic Extended Data Set (ISCIEMEDS) within the framework of the International SCI Data Sets that would facilitate consistent collection and reporting of endocrine and metabolic...... (ISCoS) Executive and Scientific Committees, American Spinal Injury Association (ASIA) Board, other interested organizations, societies and individual reviewers. The data set was posted for two months on ISCoS and ASIA websites for comments. Variable names were standardized, and a suggested database...

Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets

DEFF Research Database (Denmark)

Oddershede, Jens; Ogilvie, John F.; Sauer, Stephan P. A.

2017-01-01

Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases, but that the conver......Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases......, but that the convergence towards the final results with increasing excitation energies included in the sum over states is slower in the basis-set cases when we use the best basis. We argue also that this conclusion most likely holds also for larger atoms or molecules....

MRD-CI potential surfaces using balanced basis sets. IV. The H2 molecule and the H3 surface

International Nuclear Information System (INIS)

Wright, J.S.; Kruus, E.

1986-01-01

The utility of midbond functions in molecular calculations was tested in two cases where the correct results are known: the H 2 potential curve and the collinear H 3 potential surface. For H 2 , a variety of basis sets both with and without bond functions was compared to the exact nonrelativistic potential curve of Kolos and Wolniewicz [J. Chem. Phys. 43, 2429 (1965)]. It was found that optimally balanced basis sets at two levels of quality were the double zeta single polarization plus sp bond function basis (BF1) and the triple zeta double polarization plus two sets of sp bond function basis (BF2). These gave bond dissociation energies D/sub e/ = 4.7341 and 4.7368 eV, respectively (expt. 4.7477 eV). Four basis sets were tested for basis set superposition errors, which were found to be small relative to basis set incompleteness and therefore did not affect any conclusions regarding basis set balance. Basis sets BF1 and BF2 were used to construct potential surfaces for collinear H 3 , along with the corresponding basis sets DZ*P and TZ*PP which contain no bond functions. Barrier heights of 12.52, 10.37, 10.06, and 9.96 kcal/mol were obtained for basis sets DZ*P, TZ*PP, BF1, and BF2, respectively, compared to an estimated limiting value of 9.60 kcal/mol. Difference maps, force constants, and relative rms deviations show that the bond functions improve the surface shape as well as the barrier height

New basis set for the prediction of the specific rotation in flexible biological molecules

DEFF Research Database (Denmark)

Baranowska-Łaczkowska, Angelika; Z. Łaczkowski, Krzysztof Z. Łaczkowski; Henriksen, Christian

2016-01-01

are compared to those obtained with the (d-)aug-cc-pVXZ (X = D, T and Q) basis sets of Dunning et al. The ORP values are in good overall agreement with the aug-cc-pVTZ results making the ORP a good basis set for routine TD-DFT optical rotation calculations of conformationally flexible molecules. The results...

A two-center-oscillator-basis as an alternative set for heavy ion processes

International Nuclear Information System (INIS)

Tornow, V.; Reinhard, P.G.; Drechsel, D.

1977-01-01

The two-center-oscillator-basis, which is constructed from harmonic oscillator wave functions developing about two different centers, suffers from numerical problems at small center separations due to the overcompleteness of the set. In order to overcome these problems we admix higer oscillator wave functions before the orthogonalization, or antisymmetrization resp. This yields a numerically stable basis set at each center separation. The results obtained for the potential energy suface are comparable with the results of more elaborate models. (orig.) [de

Magnetic anisotropy basis sets for epitaxial (110) and (111) REFe2 nanofilms

International Nuclear Information System (INIS)

Bowden, G J; Martin, K N; Fox, A; Rainford, B D; Groot, P A J de

2008-01-01

Magnetic anisotropy basis sets for the cubic Laves phase rare earth intermetallic REFe 2 compounds are discussed in some detail. Such compounds can be either free standing, or thin films grown in either (110) or (111) mode using molecular beam epitaxy. For the latter, it is useful to rotate to a new coordinate system where the z-axis coincides with the growth axes of the film. In this paper, three symmetry adapted basis sets are given, for multi-pole moments up to n = 12. These sets can be used for free-standing compounds and for (110) and (111) epitaxial films. In addition, the distortion of REFe 2 films, grown on sapphire substrates, is also considered. The distortions are different for the (110) and (111) films. Strain-induced harmonic sets are given for both specific and general distortions. Finally, some predictions are made concerning the preferred direction of easy magnetization in (111) molecular beam epitaxy grown REFe 2 films

Distinguishing the elements of a full product basis set needs only projective measurements and classical communication

International Nuclear Information System (INIS)

Chen Pingxing; Li Chengzu

2004-01-01

Nonlocality without entanglement is an interesting field. A manifestation of quantum nonlocality without entanglement is the possible local indistinguishability of orthogonal product states. In this paper we analyze the character of operators to distinguish the elements of a full product basis set in a multipartite system, and show that distinguishing perfectly these product bases needs only local projective measurements and classical communication, and these measurements cannot damage each product basis. Employing these conclusions one can discuss local distinguishability of the elements of any full product basis set easily. Finally we discuss the generalization of these results to the locally distinguishability of the elements of incomplete product basis set

On the effects of basis set truncation and electron correlation in conformers of 2-hydroxy-acetamide

Science.gov (United States)

Szarecka, A.; Day, G.; Grout, P. J.; Wilson, S.

Ab initio quantum chemical calculations have been used to study the differences in energy between two gas phase conformers of the 2-hydroxy-acetamide molecule that possess intramolecular hydrogen bonding. In particular, rotation around the central C-C bond has been considered as a factor determining the structure of the hydrogen bond and stabilization of the conformer. Energy calculations include full geometiy optimization using both the restricted matrix Hartree-Fock model and second-order many-body perturbation theory with a number of commonly used basis sets. The basis sets employed ranged from the minimal STO-3G set to [`]split-valence' sets up to 6-31 G. The effects of polarization functions were also studied. The results display a strong basis set dependence.

Quality of Gaussian basis sets: direct optimization of orbital exponents by the method of conjugate gradients

International Nuclear Information System (INIS)

Kari, R.E.; Mezey, P.G.; Csizmadia, I.G.

1975-01-01

Expressions are given for calculating the energy gradient vector in the exponent space of Gaussian basis sets and a technique to optimize orbital exponents using the method of conjugate gradients is described. The method is tested on the (9/sups/5/supp/) Gaussian basis space and optimum exponents are determined for the carbon atom. The analysis of the results shows that the calculated one-electron properties converge more slowly to their optimum values than the total energy converges to its optimum value. In addition, basis sets approximating the optimum total energy very well can still be markedly improved for the prediction of one-electron properties. For smaller basis sets, this improvement does not warrant the necessary expense

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu

NARCIS (Netherlands)

Dyall, K.G.; Gomes, A.S.P.; Visscher, L.

2010-01-01

Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the lanthanide elements La-Lu. The basis sets include SCF exponents for the occupied spinors and for the 6p shell, exponents of correlating functions for the valence shells (4f, 5d and 6s) and the

An approach to develop chemical intuition for atomistic electron transport calculations using basis set rotations

Energy Technology Data Exchange (ETDEWEB)

Borges, A.; Solomon, G. C. [Department of Chemistry and Nano-Science Center, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen Ø (Denmark)

2016-05-21

Single molecule conductance measurements are often interpreted through computational modeling, but the complexity of these calculations makes it difficult to directly link them to simpler concepts and models. Previous work has attempted to make this connection using maximally localized Wannier functions and symmetry adapted basis sets, but their use can be ambiguous and non-trivial. Starting from a Hamiltonian and overlap matrix written in a hydrogen-like basis set, we demonstrate a simple approach to obtain a new basis set that is chemically more intuitive and allows interpretation in terms of simple concepts and models. By diagonalizing the Hamiltonians corresponding to each atom in the molecule, we obtain a basis set that can be partitioned into pseudo-σ and −π and allows partitioning of the Landuaer-Büttiker transmission as well as create simple Hückel models that reproduce the key features of the full calculation. This method provides a link between complex calculations and simple concepts and models to provide intuition or extract parameters for more complex model systems.

Accurate Conformational Energy Differences of Carbohydrates: A Complete Basis Set Extrapolation

Czech Academy of Sciences Publication Activity Database

Csonka, G. I.; Kaminský, Jakub

2011-01-01

Roč. 7, č. 4 (2011), s. 988-997 ISSN 1549-9618 Institutional research plan: CEZ:AV0Z40550506 Keywords : MP2 * basis set extrapolation * saccharides Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.215, year: 2011

Geminal embedding scheme for optimal atomic basis set construction in correlated calculations

Energy Technology Data Exchange (ETDEWEB)

Sorella, S., E-mail: sorella@sissa.it [International School for Advanced Studies (SISSA), Via Beirut 2-4, 34014 Trieste, Italy and INFM Democritos National Simulation Center, Trieste (Italy); Devaux, N.; Dagrada, M., E-mail: mario.dagrada@impmc.upmc.fr [Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France); Mazzola, G., E-mail: gmazzola@phys.ethz.ch [Theoretische Physik, ETH Zurich, 8093 Zurich (Switzerland); Casula, M., E-mail: michele.casula@impmc.upmc.fr [CNRS and Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France)

2015-12-28

We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wave function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen.

Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

DEFF Research Database (Denmark)

Silva-Junior, Mario R.; Sauer, Stephan P. A.; Schreiber, Marko

2010-01-01

Vertical electronic excitation energies and one-electron properties of 28 medium-sized molecules from a previously proposed benchmark set are revisited using the augmented correlation-consistent triple-zeta aug-cc-pVTZ basis set in CC2, CCSDR(3), and CC3 calculations. The results are compared...... to those obtained previously with the smaller TZVP basis set. For each of the three coupled cluster methods, a correlation coefficient greater than 0.994 is found between the vertical excitation energies computed with the two basis sets. The deviations of the CC2 and CCSDR(3) results from the CC3 reference...... values are very similar for both basis sets, thus confirming previous conclusions on the intrinsic accuracy of CC2 and CCSDR(3). This similarity justifies the use of CC2- or CCSDR(3)-based corrections to account for basis set incompleteness in CC3 studies of vertical excitation energies. For oscillator...

Single-step reinitialization and extending algorithms for level-set based multi-phase flow simulations

Science.gov (United States)

Fu, Lin; Hu, Xiangyu Y.; Adams, Nikolaus A.

2017-12-01

We propose efficient single-step formulations for reinitialization and extending algorithms, which are critical components of level-set based interface-tracking methods. The level-set field is reinitialized with a single-step (non iterative) "forward tracing" algorithm. A minimum set of cells is defined that describes the interface, and reinitialization employs only data from these cells. Fluid states are extrapolated or extended across the interface by a single-step "backward tracing" algorithm. Both algorithms, which are motivated by analogy to ray-tracing, avoid multiple block-boundary data exchanges that are inevitable for iterative reinitialization and extending approaches within a parallel-computing environment. The single-step algorithms are combined with a multi-resolution conservative sharp-interface method and validated by a wide range of benchmark test cases. We demonstrate that the proposed reinitialization method achieves second-order accuracy in conserving the volume of each phase. The interface location is invariant to reapplication of the single-step reinitialization. Generally, we observe smaller absolute errors than for standard iterative reinitialization on the same grid. The computational efficiency is higher than for the standard and typical high-order iterative reinitialization methods. We observe a 2- to 6-times efficiency improvement over the standard method for serial execution. The proposed single-step extending algorithm, which is commonly employed for assigning data to ghost cells with ghost-fluid or conservative interface interaction methods, shows about 10-times efficiency improvement over the standard method while maintaining same accuracy. Despite their simplicity, the proposed algorithms offer an efficient and robust alternative to iterative reinitialization and extending methods for level-set based multi-phase simulations.

First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.

Science.gov (United States)

Demichelis, Raffaella; Bruno, Marco; Massaro, Francesco R; Prencipe, Mauro; De La Pierre, Marco; Nestola, Fabrizio

2015-07-15

The seven main crystal surfaces of forsterite (Mg2 SiO4 ) were modeled using various Gaussian-type basis sets, and several formulations for the exchange-correlation functional within the density functional theory (DFT). The recently developed pob-TZVP basis set provides the best results for all properties that are strongly dependent on the accuracy of the wavefunction. Convergence on the structure and on the basis set superposition error-corrected surface energy can be reached also with poorer basis sets. The effect of adopting different DFT functionals was assessed. All functionals give the same stability order for the various surfaces. Surfaces do not exhibit any major structural differences when optimized with different functionals, except for higher energy orientations where major rearrangements occur around the Mg sites at the surface or subsurface. When dispersions are not accounted for, all functionals provide similar surface energies. The inclusion of empirical dispersions raises the energy of all surfaces by a nearly systematic value proportional to the scaling factor s of the dispersion formulation. An estimation for the surface energy is provided through adopting C6 coefficients that are more suitable than the standard ones to describe O-O interactions in minerals. A 2 × 2 supercell of the most stable surface (010) was optimized. No surface reconstruction was observed. The resulting structure and surface energy show no difference with respect to those obtained when using the primitive cell. This result validates the (010) surface model here adopted, that will serve as a reference for future studies on adsorption and reactivity of water and carbon dioxide at this interface. © 2015 Wiley Periodicals, Inc.

Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties

International Nuclear Information System (INIS)

Woon, D.E.; Dunning, T.H. Jr.

1994-01-01

An accurate description of the electrical properties of atoms and molecules is critical for quantitative predictions of the nonlinear properties of molecules and of long-range atomic and molecular interactions between both neutral and charged species. We report a systematic study of the basis sets required to obtain accurate correlated values for the static dipole (α 1 ), quadrupole (α 2 ), and octopole (α 3 ) polarizabilities and the hyperpolarizability (γ) of the rare gas atoms He, Ne, and Ar. Several methods of correlation treatment were examined, including various orders of Moller--Plesset perturbation theory (MP2, MP3, MP4), coupled-cluster theory with and without perturbative treatment of triple excitations [CCSD, CCSD(T)], and singles and doubles configuration interaction (CISD). All of the basis sets considered here were constructed by adding even-tempered sets of diffuse functions to the correlation consistent basis sets of Dunning and co-workers. With multiply-augmented sets we find that the electrical properties of the rare gas atoms converge smoothly to values that are in excellent agreement with the available experimental data and/or previously computed results. As a further test of the basis sets presented here, the dipole polarizabilities of the F - and Cl - anions and of the HCl and N 2 molecules are also reported

The Raman Spectrum of the Squarate (C4O4-2 Anion: An Ab Initio Basis Set Dependence Study

Directory of Open Access Journals (Sweden)

Miranda Sandro G. de

2002-01-01

Full Text Available The Raman excitation profile of the squarate anion, C4O4-2 , was calculated using ab initio methods at the Hartree-Fock using Linear Response Theory (LRT for six excitation frequencies: 632.5, 514.5, 488.0, 457.9, 363.8 and 337.1 nm. Five basis set functions (6-31G*, 6-31+G*, cc-pVDZ, aug-cc-pVDZ and Sadlej's polarizability basis set were investigated aiming to evaluate the performance of the 6-31G* set for numerical convergence and computational cost in relation to the larger basis sets. All basis sets reproduce the main spectroscopic features of the Raman spectrum of this anion for the excitation interval investigated. The 6-31G* basis set presented, on average, the same accuracy of numerical results as the larger sets but at a fraction of the computational cost showing that it is suitable for the theoretical investigation of the squarate dianion and its complexes and derivatives.

The All-Wavelength Extended Groth Strip International Survey(AEGIS) Data Sets

Energy Technology Data Exchange (ETDEWEB)

Davis, M.; Guhathakurta, P.; Konidaris, N.P.; Newman, J.A.; Ashby, M.L.N.; Biggs, A.D.; Barmby, P.; Bundy, K.; Chapman, S.C.; Coil,A.L.; Conselice, C.J.; Cooper, M.C.; Croton, D.J.; Eisenhardt, P.R.M.; Ellis, R.S.; Faber, S.M.; Fang, T.; Fazio, G.G.; Georgakakis, A.; Gerke,B.F.; Goss, W.M.; Gwyn, S.; Harker, J.; Hopkins, A.M.; Huang, J.-S.; Ivison, R.J.; Kassin, S.A.; Kirby, E.N.; Koekemoer, A.M.; Koo, D.C.; Laird, E.S.; Le Floc' h, E.; Lin, L.; Lotz, J.M.; Marshall, P.J.; Martin,D.C.; Metevier, A.J.; Moustakas, L.A.; Nandra, K.; Noeske, K.G.; Papovich, C.; Phillips, A.C.; Rich,R. M.; Rieke, G.H.; Rigopoulou, D.; Salim, S.; Schiminovich, D.; Simard, L.; Smail, I.; Small,T.A.; Weiner,B.J.; Willmer, C.N.A.; Willner, S.P.; Wilson, G.; Wright, E.L.; Yan, R.

2006-10-13

In this the first of a series of Letters, we present a description of the panchromatic data sets that have been acquired in the Extended Groth Strip region of the sky. Our survey, the All-wavelength Extended Groth Strip International Survey (AEGIS), is intended to study the physical properties and evolutionary processes of galaxies at z{approx}1. It includes the following deep, wide-field imaging data sets: Chandra/ACIS X-ray (0.5-10 keV), GALEX ultraviolet (1200-2500 Angstroms), CFHT/MegaCam Legacy Survey optical (3600-9000 Angstroms), CFHT/CFH12K optical (4500-9000 Angstroms), Hubble Space Telescope/ACS optical (4400-8500 Angstroms), Palomar/WIRC near-infrared (1.2-2.2 {micro}m), Spitzer/IRAC mid-infrared (3.6-8.0 {micro}m), Spitzer/MIPS far-infrared (24-70 {micro}m), and VLA radio continuum (6-20 cm). In addition, this region of the sky has been targeted for extensive spectroscopy using the DEIMOS spectrograph on the Keck II 10 m telescope. Our survey is compared to other large multiwavelength surveys in terms of depth and sky coverage.

Extended differential geometry as a basis for physical field theory

International Nuclear Information System (INIS)

Bruce, M.H.

1984-01-01

An extension of Riemann differential geometry is considered as a broadened uniform basis for physical field theory. The requirements for such a theory are set and interpreted as a generalized Ricci calculus capable of supporting certain physical affine motions and metric constraints. Both tensor and spinor languages are considered and a variational calculus is formulated within the geometry. The dominant emergent feature is the replacement of ordinary derivatives by generalized differential operators involving the usual Christoffel symbols as well as more general connection parameters. Then the Euler-Lagrange equations with constraints may be regarded as a general differential geometry and an action principle is formulated to give equations of motion in terms of generalized momentum operations. A cononical momentum tensor is employed which yields, by a generalized boundary variations of the action a set of conservation laws. The formulation is then applied to such diverse topics as the generalizing of the Dirac equation, the Lorentz and radiation terms for a charged particle, the relativistic rotator, and considerations on a geometric origin for the the Einstein energy density tensor

Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni

KAUST Repository

Shuttleworth, I.G.

2015-01-01

© 2015 Elsevier Ltd. All rights reserved. The effect of basis set superposition error (BSSE) and effective strategies for the minimisation have been investigated using the SIESTA-LCAO DFT package. Variation of the energy shift parameter ΔEPAO has been shown to reduce BSSE for bulk Au and Ni and across their oxygenated surfaces. Alternative strategies based on either the expansion or contraction of the basis set have been shown to be ineffective in reducing BSSE. Comparison of the binding energies for the surface systems obtained using LCAO were compared with BSSE-free plane wave energies.

Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni

KAUST Repository

Shuttleworth, I.G.

2015-11-01

© 2015 Elsevier Ltd. All rights reserved. The effect of basis set superposition error (BSSE) and effective strategies for the minimisation have been investigated using the SIESTA-LCAO DFT package. Variation of the energy shift parameter ΔEPAO has been shown to reduce BSSE for bulk Au and Ni and across their oxygenated surfaces. Alternative strategies based on either the expansion or contraction of the basis set have been shown to be ineffective in reducing BSSE. Comparison of the binding energies for the surface systems obtained using LCAO were compared with BSSE-free plane wave energies.

Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets

Energy Technology Data Exchange (ETDEWEB)

Hsu, Po Jen; Lai, S. K., E-mail: sklai@coll.phy.ncu.edu.tw [Complex Liquids Laboratory, Department of Physics, National Central University, Chungli 320, Taiwan and Molecular Science and Technology Program, Taiwan International Graduate Program, Academia Sinica, Taipei 115, Taiwan (China); Rapallo, Arnaldo [Istituto per lo Studio delle Macromolecole (ISMAC) Consiglio Nazionale delle Ricerche (CNR), via E. Bassini 15, C.A.P 20133 Milano (Italy)

2014-03-14

Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible synthetic polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit

Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets

International Nuclear Information System (INIS)

Hsu, Po Jen; Lai, S. K.; Rapallo, Arnaldo

2014-01-01

Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible synthetic polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit

Failure of the extended contingent attentional capture account in multimodal settings

Directory of Open Access Journals (Sweden)

Rob H.J. Van der Lubbe

2006-01-01

Full Text Available Sudden changes in our environment like sound bursts or light flashes are thought to automatically attract our attention thereby affecting responses to subsequent targets, although an alternative view (the contingent attentional capture account holds that stimuli only capture our attention when they match target features. In the current study, we examined whether an extended version of the latter view can explain exogenous cuing effects on speed and accuracy of performance to targets (uncued-cued in multimodal settings, in which auditory and visual stimuli co-occur. To this end, we determined whether observed effects of visual and auditory cues, which were always intermixed, depend on top-down settings in "pure" blocks, in which only one target modality occurred, as compared to "mixed" blocks, in which targets were either visual or auditory. Results revealed that unimodal and crossmodal cuing effects depend on top-down settings. However, our findingswerenot in accordance with predictions derived from the extended contingent attentional capture account. Specifically,visual cues showed comparable effects for visual targets in pure and mixed blocks, but also a comparable effect for auditory targets in pure blocks, and most surprisingly, an opposite effect in mixed blocks. The latter result suggests that visual stimuli may distract attention from the auditory modality in case when the modality of the forthcoming target is unknown. The results additionally revealed that the Simon effect, the influence of correspondence or not between stimulus and response side, is modulated by exogenous cues in unimodal settings, but not in crossmodal settings. These findings accord with the view that attention plays an important role for the Simon effect, and additionally questions the directness of links between maps of visual and auditory space.

Monotonic Set-Extended Prefix Rewriting and Verification of Recursive Ping-Pong Protocols

DEFF Research Database (Denmark)

Delzanno, Giorgio; Esparza, Javier; Srba, Jiri

2006-01-01

of messages) some verification problems become decidable. In particular we give an algorithm to decide control state reachability, a problem related to security properties like secrecy and authenticity. The proof is via a reduction to a new prefix rewriting model called Monotonic Set-extended Prefix rewriting...

Fast-Solving Quasi-Optimal LS-S3VM Based on an Extended Candidate Set.

Science.gov (United States)

Ma, Yuefeng; Liang, Xun; Kwok, James T; Li, Jianping; Zhou, Xiaoping; Zhang, Haiyan

2018-04-01

The semisupervised least squares support vector machine (LS-S 3 VM) is an important enhancement of least squares support vector machines in semisupervised learning. Given that most data collected from the real world are without labels, semisupervised approaches are more applicable than standard supervised approaches. Although a few training methods for LS-S 3 VM exist, the problem of deriving the optimal decision hyperplane efficiently and effectually has not been solved. In this paper, a fully weighted model of LS-S 3 VM is proposed, and a simple integer programming (IP) model is introduced through an equivalent transformation to solve the model. Based on the distances between the unlabeled data and the decision hyperplane, a new indicator is designed to represent the possibility that the label of an unlabeled datum should be reversed in each iteration during training. Using the indicator, we construct an extended candidate set consisting of the indices of unlabeled data with high possibilities, which integrates more information from unlabeled data. Our algorithm is degenerated into a special scenario of the previous algorithm when the extended candidate set is reduced into a set with only one element. Two strategies are utilized to determine the descent directions based on the extended candidate set. Furthermore, we developed a novel method for locating a good starting point based on the properties of the equivalent IP model. Combined with the extended candidate set and the carefully computed starting point, a fast algorithm to solve LS-S 3 VM quasi-optimally is proposed. The choice of quasi-optimal solutions results in low computational cost and avoidance of overfitting. Experiments show that our algorithm equipped with the two designed strategies is more effective than other algorithms in at least one of the following three aspects: 1) computational complexity; 2) generalization ability; and 3) flexibility. However, our algorithm and other algorithms have

Ab initio localized basis set study of structural parameters and elastic properties of HfO2 polymorphs

International Nuclear Information System (INIS)

Caravaca, M A; Casali, R A

2005-01-01

The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 2 1 /c, Pbca, Pnma, Fm3m, P4 2 nmc and Pa3 phases of HfO 2 . Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 2 1 /c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8?GPa for P2 1 /c → Pbca and Pbca → Pnma, respectively, in accordance with different high pressure experimental values

Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

Energy Technology Data Exchange (ETDEWEB)

Witte, Jonathon [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Neaton, Jeffrey B. [Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Physics, University of California, Berkeley, California 94720 (United States); Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720 (United States); Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

2016-05-21

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen’s pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

On the use of Locally Dense Basis Sets in the Calculation of EPR Hyperfine Couplings

DEFF Research Database (Denmark)

Hedegård, Erik D.; Sauer, Stephan P. A.; Milhøj, Birgitte O.

2013-01-01

The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site in the c......The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site...

On the use of locally dense basis sets in the calculation of EPR hyperfine couplings

DEFF Research Database (Denmark)

Milhøj, Birgitte Olai; Hedegård, Erik D.; Sauer, Stephan P. A.

2013-01-01

The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site in the c......The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site...

Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr.

Science.gov (United States)

Feng, Rulin; Peterson, Kirk A

2017-08-28

New correlation consistent basis sets optimized using the all-electron third-order Douglas-Kroll-Hess (DKH3) scalar relativistic Hamiltonian are reported for the actinide elements Ac and Np through Lr. These complete the series of sets reported previously for Th-U [K. A. Peterson, J. Chem. Phys. 142, 074105 (2015); M. Vasiliu et al., J. Phys. Chem. A 119, 11422 (2015)]. The new sets range in size from double- to quadruple-zeta and encompass both those optimized for valence (6s6p5f7s6d) and outer-core electron correlations (valence + 5s5p5d). The final sets have been contracted for both the DKH3 and eXact 2-component (X2C) Hamiltonians, yielding cc-pVnZ-DK3/cc-pVnZ-X2C sets for valence correlation and cc-pwCVnZ-DK3/cc-pwCVnZ-X2C sets for outer-core correlation (n = D, T, Q in each case). In order to test the effectiveness of the new basis sets, both atomic and molecular benchmark calculations have been carried out. In the first case, the first three atomic ionization potentials (IPs) of all the actinide elements Ac-Lr have been calculated using the Feller-Peterson-Dixon (FPD) composite approach, primarily with the multireference configuration interaction (MRCI) method. Excellent convergence towards the respective complete basis set (CBS) limits is achieved with the new sets, leading to good agreement with experiment, where these exist, after accurately accounting for spin-orbit effects using the 4-component Dirac-Hartree-Fock method. For a molecular test, the IP and atomization energy (AE) of PuO 2 have been calculated also using the FPD method but using a coupled cluster approach with spin-orbit coupling accounted for using the 4-component MRCI. The present calculations yield an IP 0 for PuO 2 of 159.8 kcal/mol, which is in excellent agreement with the experimental electron transfer bracketing value of 162 ± 3 kcal/mol. Likewise, the calculated 0 K AE of 305.6 kcal/mol is in very good agreement with the currently accepted experimental value of 303.1 ± 5 kcal

The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths

DEFF Research Database (Denmark)

Cabrera-Trujillo, Remigio; Sabin, John R.; Oddershede, Jens

1999-01-01

Fulfillment of the Bethe sum rule may be construed as a measure of basis set quality for atomic and molecular properties involving the generalized oscillator strength distribution. It is first shown that, in the case of a complete basis, the Bethe sum rule is fulfilled exactly in the random phase...

Straightening the Hierarchical Staircase for Basis Set Extrapolations: A Low-Cost Approach to High-Accuracy Computational Chemistry

Science.gov (United States)

Varandas, António J. C.

2018-04-01

Because the one-electron basis set limit is difficult to reach in correlated post-Hartree-Fock ab initio calculations, the low-cost route of using methods that extrapolate to the estimated basis set limit attracts immediate interest. The situation is somewhat more satisfactory at the Hartree-Fock level because numerical calculation of the energy is often affordable at nearly converged basis set levels. Still, extrapolation schemes for the Hartree-Fock energy are addressed here, although the focus is on the more slowly convergent and computationally demanding correlation energy. Because they are frequently based on the gold-standard coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)], correlated calculations are often affordable only with the smallest basis sets, and hence single-level extrapolations from one raw energy could attain maximum usefulness. This possibility is examined. Whenever possible, this review uses raw data from second-order Møller-Plesset perturbation theory, as well as CCSD, CCSD(T), and multireference configuration interaction methods. Inescapably, the emphasis is on work done by the author's research group. Certain issues in need of further research or review are pinpointed.

The All-wavelength Extended Groth Strip International Survey (AEGIS) Data Sets

Energy Technology Data Exchange (ETDEWEB)

Davis, M.; Guhathakurta, P.; Konidaris, N.; Newman, J.A.; Ashby, M.L.N.; Biggs, A.D.; Barmby, P.; Bundy, K.; Chapman, S.; Coil, A.L.; Conselice, C.; Cooper, M.; Croton,; Eisenhardt, P.; Ellis, R.; Faber, S.; Fang, T.; Fazio, G.G.; Georgakakis, A.; Gerke, B.; Goss, W.M.; /UC, Berkeley, Astron. Dept. /Lick Observ. /LBL, Berkeley

2006-07-21

In this the first of a series of ''Letters'', we present a description of the panchromatic data sets that have been acquired in the Extended Groth Strip region of the sky. Our survey, the All-wavelength Extended Groth Strip International Survey (AEGIS), is intended to study the physical properties and evolutionary processes of galaxies at z {approx} 1. It includes the following deep, wide-field imaging data sets: Chandra/ACIS{sup 30} X-ray (0.5-10 keV), GALEX{sup 31} ultraviolet (1200-2500 A), CFHT/MegaCam Legacy Survey{sup 32} optical (3600-9000 {angstrom}), CFHT/CFH12K optical (4500-9000 {angstrom}), Hubble Space Telescope/ACS{sup 33} optical (4400-8500 {angstrom}), Palomar/WIRC{sup 34} near-infrared (1.2-2.2 {micro}m), Spitzer/IRAC{sup 35} mid-infrared (3.6-8.0 {micro}m), Spitzer/MIPS far-infrared (24-70 {micro}m), and VLA{sup 36} radio continuum (6-20 cm). In addition, this region of the sky has been targeted for extensive spectroscopy using the DEIMOS spectrograph on the Keck II 10 m telescope{sup 37}. Our survey is compared to other large multiwavelength surveys in terms of depth and sky coverage.

Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations.

Science.gov (United States)

Laun, Joachim; Vilela Oliveira, Daniel; Bredow, Thomas

2018-02-22

Consistent basis sets of double- and triple-zeta valence with polarization quality for the fifth period have been derived for periodic quantum-chemical solid-state calculations with the crystalline-orbital program CRYSTAL. They are an extension of the pob-TZVP basis sets, and are based on the full-relativistic effective core potentials (ECPs) of the Stuttgart/Cologne group and on the def2-SVP and def2-TZVP valence basis of the Ahlrichs group. We optimized orbital exponents and contraction coefficients to supply robust and stable self-consistent field (SCF) convergence for a wide range of different compounds. The computed crystal structures are compared to those obtained with standard basis sets available from the CRYSTAL basis set database. For the applied hybrid density functional PW1PW, the average deviations of calculated lattice constants from experimental references are smaller with pob-DZVP and pob-TZVP than with standard basis sets. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

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.

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...

Ab initio localized basis set study of structural parameters and elastic properties of HfO{sub 2} polymorphs

Energy Technology Data Exchange (ETDEWEB)

Caravaca, M A [Facultad de Ingenieria, Universidad Nacional del Nordeste, Avenida Las Heras 727, 3500-Resistencia (Argentina); Casali, R A [Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avenida Libertad, 5600-Corrientes (Argentina)

2005-09-21

The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 2{sub 1}/c, Pbca, Pnma, Fm3m, P4{sub 2}nmc and Pa3 phases of HfO{sub 2}. Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 2{sub 1}/c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8?GPa for P2{sub 1}/c {yields} Pbca and Pbca {yields} Pnma, respectively, in accordance with different high pressure experimental values.

Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set

NARCIS (Netherlands)

Paschoal, D.; Fonseca Guerra, C.; de Oliveira, M.A.L.; Ramalho, T.C.; Dos Santos, H.F.

2016-01-01

Predicting NMR properties is a valuable tool to assist the experimentalists in the characterization of molecular structure. For heavy metals, such as Pt-195, only a few computational protocols are available. In the present contribution, all-electron Gaussian basis sets, suitable to calculate the

Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets

Science.gov (United States)

Monten, Ruben; Hajgató, Balázs; Deleuze, Michael S.

2011-10-01

The static dipole polarizabilities of Ne, CO, N2, F2, HF, H2O, HCN, and C2H2 (acetylene) have been determined close to the Full-CI limit along with an asymptotically complete basis set (CBS), according to the principles of a Focal Point Analysis. For this purpose the results of Finite Field calculations up to the level of Coupled Cluster theory including Single, Double, Triple, Quadruple and perturbative Pentuple excitations [CCSDTQ(P)] were used, in conjunction with suited extrapolations of energies obtained using augmented and doubly-augmented Dunning's correlation consistent polarized valence basis sets of improving quality. The polarizability characteristics of C2H4 (ethylene) and C2H6 (ethane) have been determined on the same grounds at the CCSDTQ level in the CBS limit. Comparison is made with results obtained using lower levels in electronic correlation, or taking into account the relaxation of the molecular structure due to an adiabatic polarization process. Vibrational corrections to electronic polarizabilities have been empirically estimated according to Born-Oppenheimer Molecular Dynamical simulations employing Density Functional Theory. Confrontation with experiment ultimately indicates relative accuracies of the order of 1 to 2%.

An editor for the maintenance and use of a bank of contracted Gaussian basis set functions

International Nuclear Information System (INIS)

Taurian, O.E.

1984-01-01

A bank of basis sets to be used in ab-initio calculations has been created. The bases are sets of contracted Gaussian type orbitals to be used as input to any molecular integral package. In this communication we shall describe the organization of the bank and a portable editor program which was designed for its maintenance and use. This program is operated by commands and it may be used to obtain any kind of information about the bases in the bank as well as to produce output to be directly used as input for different integral programs. The editor may also be used to format basis sets in the conventional way utilized in publications, as well as to generate a complete, or partial, manual of the contents of the bank if so desired. (orig.)

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

Science.gov (United States)

Aquilante, Francesco; Gagliardi, Laura; Pedersen, Thomas Bondo; Lindh, Roland

2009-04-01

Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a procedure for automated generation of auxiliary basis sets for the density fitting approximation [F. Aquilante et al., J. Chem. Phys. 127, 114107 (2007)]. In order to increase computational performance while maintaining accuracy, we propose here to reduce the number of primitive Gaussian functions of the contracted auxiliary basis functions by means of a second Cholesky decomposition. Test calculations show that this procedure is most beneficial in conjunction with highly contracted atomic orbital basis sets such as atomic natural orbitals, and that the error resulting from the second decomposition is negligible. We also demonstrate theoretically as well as computationally that the locality of the fitting coefficients can be controlled by means of the decomposition threshold even with the long-ranged Coulomb metric. Cholesky decomposition-based auxiliary basis sets are thus ideally suited for local density fitting approximations.

Performance assessment of density functional methods with Gaussian and Slater basis sets using 7σ orbital momentum distributions of N2O

Science.gov (United States)

Wang, Feng; Pang, Wenning; Duffy, Patrick

2012-12-01

Performance of a number of commonly used density functional methods in chemistry (B3LYP, Bhandh, BP86, PW91, VWN, LB94, PBe0, SAOP and X3LYP and the Hartree-Fock (HF) method) has been assessed using orbital momentum distributions of the 7σ orbital of nitrous oxide (NNO), which models electron behaviour in a chemically significant region. The density functional methods are combined with a number of Gaussian basis sets (Pople's 6-31G*, 6-311G**, DGauss TZVP and Dunning's aug-cc-pVTZ as well as even-tempered Slater basis sets, namely, et-DZPp, et-QZ3P, et-QZ+5P and et-pVQZ). Orbital momentum distributions of the 7σ orbital in the ground electronic state of NNO, which are obtained from a Fourier transform into momentum space from single point electronic calculations employing the above models, are compared with experimental measurement of the same orbital from electron momentum spectroscopy (EMS). The present study reveals information on performance of (a) the density functional methods, (b) Gaussian and Slater basis sets, (c) combinations of the density functional methods and basis sets, that is, the models, (d) orbital momentum distributions, rather than a group of specific molecular properties and (e) the entire region of chemical significance of the orbital. It is found that discrepancies of this orbital between the measured and the calculated occur in the small momentum region (i.e. large r region). In general, Slater basis sets achieve better overall performance than the Gaussian basis sets. Performance of the Gaussian basis sets varies noticeably when combining with different Vxc functionals, but Dunning's augcc-pVTZ basis set achieves the best performance for the momentum distributions of this orbital. The overall performance of the B3LYP and BP86 models is similar to newer models such as X3LYP and SAOP. The present study also demonstrates that the combinations of the density functional methods and the basis sets indeed make a difference in the quality of the

International spinal cord injury endocrine and metabolic extended data set.

Science.gov (United States)

Bauman, W A; Wecht, J M; Biering-Sørensen, F

2017-05-01

The objective of this study was to develop the International Spinal Cord Injury (SCI) Endocrine and Metabolic Extended Data Set (ISCIEMEDS) within the framework of the International SCI Data Sets that would facilitate consistent collection and reporting of endocrine and metabolic findings in the SCI population. This study was conducted in an international setting. The ISCIEMEDS was developed by a working group. The initial ISCIEMEDS was revised based on suggestions from members of the International SCI Data Sets Committee, the International Spinal Cord Society (ISCoS) Executive and Scientific Committees, American Spinal Injury Association (ASIA) Board, other interested organizations, societies and individual reviewers. The data set was posted for two months on ISCoS and ASIA websites for comments. Variable names were standardized, and a suggested database structure for the ISCIEMEDS was provided by the Common Data Elements (CDEs) project at the National Institute on Neurological Disorders and Stroke (NINDS) of the US National Institute of Health (NIH), and are available at https://commondataelements.ninds.nih.gov/SCI.aspx#tab=Data_Standards. The final ISCIEMEDS contains questions on the endocrine and metabolic conditions related to SCI. Because the information may be collected at any time, the date of data collection is important to determine the time after SCI. ISCIEMEDS includes information on carbohydrate metabolism (6 variables), calcium and bone metabolism (12 variables), thyroid function (9 variables), adrenal function (2 variables), gonadal function (7 variables), pituitary function (6 variables), sympathetic nervous system function (1 variable) and renin-aldosterone axis function (2 variables). The complete instructions for data collection and the data sheet itself are freely available on the website of ISCoS (http://www.iscos.org.uk/international-sci-data-sets).

Spectral properties of minimal-basis-set orbitals: Implications for molecular electronic continuum states

Science.gov (United States)

Langhoff, P. W.; Winstead, C. L.

Early studies of the electronically excited states of molecules by John A. Pople and coworkers employing ab initio single-excitation configuration interaction (SECI) calculations helped to simulate related applications of these methods to the partial-channel photoionization cross sections of polyatomic molecules. The Gaussian representations of molecular orbitals adopted by Pople and coworkers can describe SECI continuum states when sufficiently large basis sets are employed. Minimal-basis virtual Fock orbitals stabilized in the continuous portions of such SECI spectra are generally associated with strong photoionization resonances. The spectral attributes of these resonance orbitals are illustrated here by revisiting previously reported experimental and theoretical studies of molecular formaldehyde (H2CO) in combination with recently calculated continuum orbital amplitudes.

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

Energy Technology Data Exchange (ETDEWEB)

Zhang, Gaigong [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Lin, Lin, E-mail: linlin@math.berkeley.edu [Department of Mathematics, University of California, Berkeley, Berkeley, CA 94720 (United States); Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Hu, Wei, E-mail: whu@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Yang, Chao, E-mail: cyang@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Pask, John E., E-mail: pask1@llnl.gov [Physics Division, Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States)

2017-04-15

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

Consistent structures and interactions by density functional theory with small atomic orbital basis sets.

Science.gov (United States)

Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas

2015-08-07

A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of "low-cost" electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

International Nuclear Information System (INIS)

Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas

2015-01-01

A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of “low-cost” electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT

The Solution Set Characterization and Error Bound for the Extended Mixed Linear Complementarity Problem

Directory of Open Access Journals (Sweden)

Hongchun Sun

2012-01-01

Full Text Available For the extended mixed linear complementarity problem (EML CP, we first present the characterization of the solution set for the EMLCP. Based on this, its global error bound is also established under milder conditions. The results obtained in this paper can be taken as an extension for the classical linear complementarity problems.

42 CFR 415.170 - Conditions for payment on a fee schedule basis for physician services in a teaching setting.

Science.gov (United States)

2010-10-01

... physician services in a teaching setting. 415.170 Section 415.170 Public Health CENTERS FOR MEDICARE... BY PHYSICIANS IN PROVIDERS, SUPERVISING PHYSICIANS IN TEACHING SETTINGS, AND RESIDENTS IN CERTAIN SETTINGS Physician Services in Teaching Settings § 415.170 Conditions for payment on a fee schedule basis...

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.

Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO-DFT.

Science.gov (United States)

Götz, Andreas W; Kollmar, Christian; Hess, Bernd A

2005-09-01

We present a systematic procedure for the optimization of the expansion basis for the limited expansion of diatomic overlap density functional theory (LEDO-DFT) and report on optimized auxiliary orbitals for the Ahlrichs split valence plus polarization basis set (SVP) for the elements H, Li--F, and Na--Cl. A new method to deal with near-linear dependences in the LEDO expansion basis is introduced, which greatly reduces the computational effort of LEDO-DFT calculations. Numerical results for a test set of small molecules demonstrate the accuracy of electronic energies, structural parameters, dipole moments, and harmonic frequencies. For larger molecular systems the numerical errors introduced by the LEDO approximation can lead to an uncontrollable behavior of the self-consistent field (SCF) process. A projection technique suggested by Löwdin is presented in the framework of LEDO-DFT, which guarantees for SCF convergence. Numerical results on some critical test molecules suggest the general applicability of the auxiliary orbitals presented in combination with this projection technique. Timing results indicate that LEDO-DFT is competitive with conventional density fitting methods. (c) 2005 Wiley Periodicals, Inc.

Formulation of improved basis sets for the study of polymer dynamics through diffusion theory methods.

Science.gov (United States)

Gaspari, Roberto; Rapallo, Arnaldo

2008-06-28

In this work a new method is proposed for the choice of basis functions in diffusion theory (DT) calculations. This method, named hybrid basis approach (HBA), combines the two previously adopted long time sorting procedure (LTSP) and maximum correlation approximation (MCA) techniques; the first emphasizing contributions from the long time dynamics, the latter being based on the local correlations along the chain. In order to fulfill this task, the HBA procedure employs a first order basis set corresponding to a high order MCA one and generates upper order approximations according to LTSP. A test of the method is made first on a melt of cis-1,4-polyisoprene decamers where HBA and LTSP are compared in terms of efficiency. Both convergence properties and numerical stability are improved by the use of the HBA basis set whose performance is evaluated on local dynamics, by computing the correlation times of selected bond vectors along the chain, and on global ones, through the eigenvalues of the diffusion operator L. Further use of the DT with a HBA basis set has been made on a 71-mer of syndiotactic trans-1,2-polypentadiene in toluene solution, whose dynamical properties have been computed with a high order calculation and compared to the "numerical experiment" provided by the molecular dynamics (MD) simulation in explicit solvent. The necessary equilibrium averages have been obtained by a vacuum trajectory of the chain where solvent effects on conformational properties have been reproduced with a proper screening of the nonbonded interactions, corresponding to a definite value of the mean radius of gyration of the polymer in vacuum. Results show a very good agreement between DT calculations and the MD numerical experiment. This suggests a further use of DT methods with the necessary input quantities obtained by the only knowledge of some experimental values, i.e., the mean radius of gyration of the chain and the viscosity of the solution, and by a suitable vacuum

Pseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST

Energy Technology Data Exchange (ETDEWEB)

Torralba, A S; Brazdova, V; Gillan, M J; Bowler, D R [Materials Simulation Laboratory, UCL, Gower Street, London WC1E 6BT (United Kingdom); Todorovic, M; Miyazaki, T [National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan); Choudhury, R [London Centre for Nanotechnology, UCL, 17-19 Gordon Street, London WC1H 0AH (United Kingdom)], E-mail: david.bowler@ucl.ac.uk

2008-07-23

Various aspects of the implementation of pseudo-atomic orbitals (PAOs) as basis functions for the linear scaling CONQUEST code are presented. Preliminary results for the assignment of a large set of PAOs to a smaller space of support functions are encouraging, and an important related proof on the necessary symmetry of the support functions is shown. Details of the generation and integration schemes for the PAOs are also given.

Mapping the rehabilitation interventions of a community stroke team to the extended International Classification of Functioning, Disability and Health Core Set for Stroke.

Science.gov (United States)

Evans, Melissa; Hocking, Clare; Kersten, Paula

2017-12-01

This study aim was to evaluate whether the Extended International Classification of Functioning, Disability and Health Core Set for Stroke captured the interventions of a community stroke rehabilitation team situated in a large city in New Zealand. It was proposed that the results would identify the contribution of each discipline, and the gaps and differences in service provision to Māori and non-Māori. Applying the Extended International Classification of Functioning, Disability and Health Core Set for Stroke in this way would also inform whether this core set should be adopted in New Zealand. Interventions were retrospectively extracted from 18 medical records and linked to the International Classification of Functioning, Disability and Health and the Extended International Classification of Functioning, Disability and Health Core Set for Stroke. The frequencies of linked interventions and the health discipline providing the intervention were calculated. Analysis revealed that 98.8% of interventions provided by the rehabilitation team could be linked to the Extended International Classification of Functioning, Disability and Health Core Set for Stroke, with more interventions for body function and structure than for activities and participation; no interventions for emotional concerns; and limited interventions for community, social and civic life. Results support previous recommendations for additions to the EICSS. The results support the use of the Extended International Classification of Functioning, Disability and Health Core Set for Stroke in New Zealand and demonstrates its use as a quality assurance tool that can evaluate the scope and practice of a rehabilitation service. Implications for Rehabilitation The Extended International Classification of Functioning Disability and Health Core Set for Stroke appears to represent the stroke interventions of a community stroke rehabilitation team in New Zealand. As a result, researchers and clinicians may have

Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

Science.gov (United States)

Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

2008-04-24

We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results

Symmetry-adapted basis sets automatic generation for problems in chemistry and physics

CERN Document Server

Avery, John Scales; Avery, James Emil

2012-01-01

In theoretical physics, theoretical chemistry and engineering, one often wishes to solve partial differential equations subject to a set of boundary conditions. This gives rise to eigenvalue problems of which some solutions may be very difficult to find. For example, the problem of finding eigenfunctions and eigenvalues for the Hamiltonian of a many-particle system is usually so difficult that it requires approximate methods, the most common of which is expansion of the eigenfunctions in terms of basis functions that obey the boundary conditions of the problem. The computational effort needed

Optimization of metabolite basis sets prior to quantitation in magnetic resonance spectroscopy: an approach based on quantum mechanics

International Nuclear Information System (INIS)

Lazariev, A; Graveron-Demilly, D; Allouche, A-R; Aubert-Frécon, M; Fauvelle, F; Piotto, M; Elbayed, K; Namer, I-J; Van Ormondt, D

2011-01-01

High-resolution magic angle spinning (HRMAS) nuclear magnetic resonance (NMR) is playing an increasingly important role for diagnosis. This technique enables setting up metabolite profiles of ex vivo pathological and healthy tissue. The need to monitor diseases and pharmaceutical follow-up requires an automatic quantitation of HRMAS 1 H signals. However, for several metabolites, the values of chemical shifts of proton groups may slightly differ according to the micro-environment in the tissue or cells, in particular to its pH. This hampers the accurate estimation of the metabolite concentrations mainly when using quantitation algorithms based on a metabolite basis set: the metabolite fingerprints are not correct anymore. In this work, we propose an accurate method coupling quantum mechanical simulations and quantitation algorithms to handle basis-set changes. The proposed algorithm automatically corrects mismatches between the signals of the simulated basis set and the signal under analysis by maximizing the normalized cross-correlation between the mentioned signals. Optimized chemical shift values of the metabolites are obtained. This method, QM-QUEST, provides more robust fitting while limiting user involvement and respects the correct fingerprints of metabolites. Its efficiency is demonstrated by accurately quantitating 33 signals from tissue samples of human brains with oligodendroglioma, obtained at 11.7 tesla. The corresponding chemical shift changes of several metabolites within the series are also analyzed

Optimization of metabolite basis sets prior to quantitation in magnetic resonance spectroscopy: an approach based on quantum mechanics

Science.gov (United States)

Lazariev, A.; Allouche, A.-R.; Aubert-Frécon, M.; Fauvelle, F.; Piotto, M.; Elbayed, K.; Namer, I.-J.; van Ormondt, D.; Graveron-Demilly, D.

2011-11-01

High-resolution magic angle spinning (HRMAS) nuclear magnetic resonance (NMR) is playing an increasingly important role for diagnosis. This technique enables setting up metabolite profiles of ex vivo pathological and healthy tissue. The need to monitor diseases and pharmaceutical follow-up requires an automatic quantitation of HRMAS 1H signals. However, for several metabolites, the values of chemical shifts of proton groups may slightly differ according to the micro-environment in the tissue or cells, in particular to its pH. This hampers the accurate estimation of the metabolite concentrations mainly when using quantitation algorithms based on a metabolite basis set: the metabolite fingerprints are not correct anymore. In this work, we propose an accurate method coupling quantum mechanical simulations and quantitation algorithms to handle basis-set changes. The proposed algorithm automatically corrects mismatches between the signals of the simulated basis set and the signal under analysis by maximizing the normalized cross-correlation between the mentioned signals. Optimized chemical shift values of the metabolites are obtained. This method, QM-QUEST, provides more robust fitting while limiting user involvement and respects the correct fingerprints of metabolites. Its efficiency is demonstrated by accurately quantitating 33 signals from tissue samples of human brains with oligodendroglioma, obtained at 11.7 tesla. The corresponding chemical shift changes of several metabolites within the series are also analyzed.

On sets of vectors of a finite vector space in which every subset of basis size is a basis II

OpenAIRE

Ball, Simeon; De Beule, Jan

2012-01-01

This article contains a proof of the MDS conjecture for k a parts per thousand currency sign 2p - 2. That is, that if S is a set of vectors of in which every subset of S of size k is a basis, where q = p (h) , p is prime and q is not and k a parts per thousand currency sign 2p - 2, then |S| a parts per thousand currency sign q + 1. It also contains a short proof of the same fact for k a parts per thousand currency sign p, for all q.

A Study on the Reuse of Plastic Concrete Using Extended Set-Retarding Admixtures

Science.gov (United States)

Lobo, Colin; Guthrie, William F.; Kacker, Raghu

1995-01-01

The disposal of ready mixed concrete truck wash water and returned plastic concrete is a growing concern for the ready mixed concrete industry. Recently, extended set-retarding admixtures, or stabilizers, which slow or stop the hydration of portland cement have been introduced to the market. Treating truck wash-water or returned plastic concrete with stabilizing admixtures delays its setting and hardening, thereby facilitating the incorporation of these typically wasted materials in subsequent concrete batches. In a statistically designed experiment, the properties of blended concrete containing stabilized plastic concrete were evaluated. The variables in the study included (1) concrete age when stabilized, (2) stabilizer dosage, (3) holding period of the treated (stabilized) concrete prior to blending with fresh ingredients, and (4) amount of treated concrete in the blended batch. The setting time, strength, and drying shrinkage of the blended concretes were evaluated. For the conditions tested, batching 5 % treated concrete with fresh material did not have a significant effect on the setting time, strength, or drying shrinkage of the resulting blended concrete. Batching 50 % treated concrete with fresh materials had a significant effect on the setting characteristics of the blended cocnrete, which in turn affected the water demand to maintain slump. The data suggests that for a known set of conditions, the stabilizer dosage can be optimized within a relatively narrow range to produce desired setting characteristics. The strength and drying shrinkage of the blended concretes were essentially a function of the water content at different sampling ages and the relationship followed the general trend of control concrete. PMID:29151762

A Study on the Reuse of Plastic Concrete Using Extended Set-Retarding Admixtures.

Science.gov (United States)

Lobo, Colin; Guthrie, William F; Kacker, Raghu

1995-01-01

The disposal of ready mixed concrete truck wash water and returned plastic concrete is a growing concern for the ready mixed concrete industry. Recently, extended set-retarding admixtures, or stabilizers, which slow or stop the hydration of portland cement have been introduced to the market. Treating truck wash-water or returned plastic concrete with stabilizing admixtures delays its setting and hardening, thereby facilitating the incorporation of these typically wasted materials in subsequent concrete batches. In a statistically designed experiment, the properties of blended concrete containing stabilized plastic concrete were evaluated. The variables in the study included (1) concrete age when stabilized, (2) stabilizer dosage, (3) holding period of the treated (stabilized) concrete prior to blending with fresh ingredients, and (4) amount of treated concrete in the blended batch. The setting time, strength, and drying shrinkage of the blended concretes were evaluated. For the conditions tested, batching 5 % treated concrete with fresh material did not have a significant effect on the setting time, strength, or drying shrinkage of the resulting blended concrete. Batching 50 % treated concrete with fresh materials had a significant effect on the setting characteristics of the blended cocnrete, which in turn affected the water demand to maintain slump. The data suggests that for a known set of conditions, the stabilizer dosage can be optimized within a relatively narrow range to produce desired setting characteristics. The strength and drying shrinkage of the blended concretes were essentially a function of the water content at different sampling ages and the relationship followed the general trend of control concrete.

Zeroth-order exchange energy as a criterion for optimized atomic basis sets in interatomic force calculations

International Nuclear Information System (INIS)

Varandas, A.J.C.

1980-01-01

A suggestion is made for using the zeroth-order exchange term, at the one-exchange level, in the perturbation development of the interaction energy as a criterion for optmizing the atomic basis sets in interatomic force calculations. The approach is illustrated for the case of two helium atoms. (orig.)

Iterative Strain-Gage Balance Calibration Data Analysis for Extended Independent Variable Sets

Science.gov (United States)

Ulbrich, Norbert Manfred

2011-01-01

A new method was developed that makes it possible to use an extended set of independent calibration variables for an iterative analysis of wind tunnel strain gage balance calibration data. The new method permits the application of the iterative analysis method whenever the total number of balance loads and other independent calibration variables is greater than the total number of measured strain gage outputs. Iteration equations used by the iterative analysis method have the limitation that the number of independent and dependent variables must match. The new method circumvents this limitation. It simply adds a missing dependent variable to the original data set by using an additional independent variable also as an additional dependent variable. Then, the desired solution of the regression analysis problem can be obtained that fits each gage output as a function of both the original and additional independent calibration variables. The final regression coefficients can be converted to data reduction matrix coefficients because the missing dependent variables were added to the data set without changing the regression analysis result for each gage output. Therefore, the new method still supports the application of the two load iteration equation choices that the iterative method traditionally uses for the prediction of balance loads during a wind tunnel test. An example is discussed in the paper that illustrates the application of the new method to a realistic simulation of temperature dependent calibration data set of a six component balance.

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

Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

Science.gov (United States)

Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.; Sato, S. A.; Rehr, J. J.; Yabana, K.; Prendergast, David

2018-05-01

The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. Potential applications of the LCAO based scheme in the context of extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.

Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

International Nuclear Information System (INIS)

Frisch, M.J.; Binkley, J.S.; Schaefer, H.F. III

1984-01-01

The relative energies of the stationary points on the FH 2 and H 2 CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H 2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Moller--Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H 2 →FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol -1 of the experimental value using the largest basis set considered. The qualitative features of the H 2 CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended

Perturbation expansion theory corrected from basis set superposition error. I. Locally projected excited orbitals and single excitations.

Science.gov (United States)

Nagata, Takeshi; Iwata, Suehiro

2004-02-22

The locally projected self-consistent field molecular orbital method for molecular interaction (LP SCF MI) is reformulated for multifragment systems. For the perturbation expansion, two types of the local excited orbitals are defined; one is fully local in the basis set on a fragment, and the other has to be partially delocalized to the basis sets on the other fragments. The perturbation expansion calculations only within single excitations (LP SE MP2) are tested for water dimer, hydrogen fluoride dimer, and colinear symmetric ArM+ Ar (M = Na and K). The calculated binding energies of LP SE MP2 are all close to the corresponding counterpoise corrected SCF binding energy. By adding the single excitations, the deficiency in LP SCF MI is thus removed. The results suggest that the exclusion of the charge-transfer effects in LP SCF MI might indeed be the cause of the underestimation for the binding energy. (c) 2004 American Institute of Physics.

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: Application to SSSH

Science.gov (United States)

Kolmann, Stephen J.; Jordan, Meredith J. T.

2010-02-01

One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol-1 at the CCSD(T)/6-31G∗ level of theory, has a 4 kJ mol-1 dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol-1 lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol-1 lower in energy at the CCSD(T)/6-31G∗ level of theory. Ideally, for sub-kJ mol-1 thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: application to SSSH.

Science.gov (United States)

Kolmann, Stephen J; Jordan, Meredith J T

2010-02-07

One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol(-1) at the CCSD(T)/6-31G* level of theory, has a 4 kJ mol(-1) dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol(-1) lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol(-1) lower in energy at the CCSD(T)/6-31G* level of theory. Ideally, for sub-kJ mol(-1) thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

Radiobiological basis for setting neutron radiation safety standards

International Nuclear Information System (INIS)

Straume, T.

1985-01-01

Present neutron standards, adopted more than 20 yr ago from a weak radiobiological data base, have been in doubt for a number of years and are currently under challenge. Moreover, recent dosimetric re-evaluations indicate that Hiroshima neutron doses may have been much lower than previously thought, suggesting that direct data for neutron-induced cancer in humans may in fact not be available. These recent developments make it urgent to determine the extent to which neutron cancer risk in man can be estimated from data that are available. Two approaches are proposed here that are anchored in particularly robust epidemiological and experimental data and appear most likely to provide reliable estimates of neutron cancer risk in man. The first approach uses gamma-ray dose-response relationships for human carcinogenesis, available from Nagasaki (Hiroshima data are also considered), together with highly characterized neutron and gamma-ray data for human cytogenetics. When tested against relevant experimental data, this approach either adequately predicts or somewhat overestimates neutron tumorigenesis (and mutagenesis) in animals. The second approach also uses the Nagasaki gamma-ray cancer data, but together with neutron RBEs from animal tumorigenesis studies. Both approaches give similar results and provide a basis for setting neutron radiation safety standards. They appear to be an improvement over previous approaches, including those that rely on highly uncertain maximum neutron RBEs and unnecessary extrapolations of gamma-ray data to very low doses. Results suggest that, at the presently accepted neutron dose limit of 0.5 rad/yr, the cancer mortality risk to radiation workers is not very different from accidental mortality risks to workers in various nonradiation occupations

Chemical bonding analysis for solid-state systems using intrinsic oriented quasiatomic minimal-basis-set orbitals

International Nuclear Information System (INIS)

Yao, Y.X.; Wang, C.Z.; Ho, K.M.

2010-01-01

A chemical bonding scheme is presented for the analysis of solid-state systems. The scheme is based on the intrinsic oriented quasiatomic minimal-basis-set orbitals (IO-QUAMBOs) previously developed by Ivanic and Ruedenberg for molecular systems. In the solid-state scheme, IO-QUAMBOs are generated by a unitary transformation of the quasiatomic orbitals located at each site of the system with the criteria of maximizing the sum of the fourth power of interatomic orbital bond order. Possible bonding and antibonding characters are indicated by the single particle matrix elements, and can be further examined by the projected density of states. We demonstrate the method by applications to graphene and (6,0) zigzag carbon nanotube. The oriented-orbital scheme automatically describes the system in terms of sp 2 hybridization. The effect of curvature on the electronic structure of the zigzag carbon nanotube is also manifested in the deformation of the intrinsic oriented orbitals as well as a breaking of symmetry leading to nonzero single particle density matrix elements. In an additional study, the analysis is performed on the Al 3 V compound. The main covalent bonding characters are identified in a straightforward way without resorting to the symmetry analysis. Our method provides a general way for chemical bonding analysis of ab initio electronic structure calculations with any type of basis sets.

The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods.

Science.gov (United States)

Lynch, Benjamin J; Zhao, Yan; Truhlar, Donald G

2005-03-03

Three new multicoefficient correlation methods (MCCMs) called BMC-QCISD, BMC-CCSD, and BMC-CCSD-C are optimized against 274 data that include atomization energies, electron affinities, ionization potentials, and reaction barrier heights. A new basis set called 6-31B(d) is developed and used as part of the new methods. BMC-QCISD has mean unsigned errors in calculating atomization energies per bond and barrier heights of 0.49 and 0.80 kcal/mol, respectively. BMC-CCSD has mean unsigned errors of 0.42 and 0.71 kcal/mol for the same two quantities. BMC-CCSD-C is an equally effective variant of BMC-CCSD that employs Cartesian rather than spherical harmonic basis sets. The mean unsigned error of BMC-CCSD or BMC-CCSD-C for atomization energies, barrier heights, ionization potentials, and electron affinities is 22% lower than G3SX(MP2) at an order of magnitude less cost for gradients for molecules with 9-13 atoms, and it scales better (N6 vs N,7 where N is the number of atoms) when the size of the molecule is increased.

Formation and physical characteristics of van der Waals molecules, cations, and anions: Estimates of complete basis set values

Czech Academy of Sciences Publication Activity Database

Zahradník, Rudolf; Šroubková, Libuše

2005-01-01

Roč. 104, č. 1 (2005), s. 52-63 ISSN 0020-7608 Institutional research plan: CEZ:AV0Z40400503 Keywords : intermolecular complexes * van der Waals species * ab initio calculations * complete basis set values * estimates Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.192, year: 2005

OBESITY OF ADULTS LIVING IN THE URBAN SETTINGS AS BASIS FOR DIFFERENT APPLICATIONS OF RECREATIONAL SPORTS

Directory of Open Access Journals (Sweden)

Vesko Drašković

2008-08-01

Full Text Available According to the World Health Organization’s data, obesity is one of the main risk factors for the human health, especially in so called “mature age”, that is in forties and fiftees of the human’s life. There are many causes of obesity, and the most common ones are unadequate or excessive nutrition, low quality food rich in fats and highly caloric sweetener, unsufficient physical activity – hypokinesy, but also technical and technological development of the modern World (TV, cell phones, elevators, cars etc.. The objective of this research is to define the obesity of adults living in the urban settings through BMI (body mass index and to create, on the basis of these findings, the basis for different applications of the recreational sports programme.

Extending the application range of a fuel performance code from normal operating to design basis accident conditions

International Nuclear Information System (INIS)

Van Uffelen, P.; Gyori, C.; Schubert, A.; Laar, J. van de; Hozer, Z.; Spykman, G.

2008-01-01

Two types of fuel performance codes are generally being applied, corresponding to the normal operating conditions and the design basis accident conditions, respectively. In order to simplify the code management and the interface between the codes, and to take advantage of the hardware progress it is favourable to generate a code that can cope with both conditions. In the first part of the present paper, we discuss the needs for creating such a code. The second part of the paper describes an example of model developments carried out by various members of the TRANSURANUS user group for coping with a loss of coolant accident (LOCA). In the third part, the validation of the extended fuel performance code is presented for LOCA conditions, whereas the last section summarises the present status and indicates needs for further developments to enable the code to deal with reactivity initiated accident (RIA) events

Structural basis for inhibition of the histone chaperone activity of SET/TAF-Iβ by cytochrome c.

Science.gov (United States)

González-Arzola, Katiuska; Díaz-Moreno, Irene; Cano-González, Ana; Díaz-Quintana, Antonio; Velázquez-Campoy, Adrián; Moreno-Beltrán, Blas; López-Rivas, Abelardo; De la Rosa, Miguel A

2015-08-11

Chromatin is pivotal for regulation of the DNA damage process insofar as it influences access to DNA and serves as a DNA repair docking site. Recent works identify histone chaperones as key regulators of damaged chromatin's transcriptional activity. However, understanding how chaperones are modulated during DNA damage response is still challenging. This study reveals that the histone chaperone SET/TAF-Iβ interacts with cytochrome c following DNA damage. Specifically, cytochrome c is shown to be translocated into cell nuclei upon induction of DNA damage, but not upon stimulation of the death receptor or stress-induced pathways. Cytochrome c was found to competitively hinder binding of SET/TAF-Iβ to core histones, thereby locking its histone-binding domains and inhibiting its nucleosome assembly activity. In addition, we have used NMR spectroscopy, calorimetry, mutagenesis, and molecular docking to provide an insight into the structural features of the formation of the complex between cytochrome c and SET/TAF-Iβ. Overall, these findings establish a framework for understanding the molecular basis of cytochrome c-mediated blocking of SET/TAF-Iβ, which subsequently may facilitate the development of new drugs to silence the oncogenic effect of SET/TAF-Iβ's histone chaperone activity.

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

Science.gov (United States)

Kruse, Holger; Grimme, Stefan

2012-04-01

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.

Science.gov (United States)

Kruse, Holger; Grimme, Stefan

2012-04-21

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model

An extended set-value observer for position estimation using single range measurements

DEFF Research Database (Denmark)

Marcal, Jose; Jouffroy, Jerome; Fossen, Thor I.

the observability of the system is briefly discussed and an extended set-valued observer is presented, with some discussion about the effect of the measurements noise on the final solution. This observer estimates bounds in the errors assuming that the exogenous signals are bounded, providing a safe region......The ability of estimating the position of an underwater vehicle from single range measurements is important in applications where one transducer marks an important geographical point, when there is a limitation in the size or cost of the vehicle, or when there is a failure in a system...... of transponders. The knowledge of the bearing of the vehicle and the range measurements from a single location can provide a solution which is sensitive to the trajectory that the vehicle is following, since there is no complete constraint on the position estimate with a single beacon. In this paper...

An Extended TOPSIS Method for the Multiple Attribute Decision Making Problems Based on Interval Neutrosophic Set

Directory of Open Access Journals (Sweden)

Pingping Chi

2013-03-01

Full Text Available The interval neutrosophic set (INS can be easier to express the incomplete, indeterminate and inconsistent information, and TOPSIS is one of the most commonly used and effective method for multiple attribute decision making, however, in general, it can only process the attribute values with crisp numbers. In this paper, we have extended TOPSIS to INS, and with respect to the multiple attribute decision making problems in which the attribute weights are unknown and the attribute values take the form of INSs, we proposed an expanded TOPSIS method. Firstly, the definition of INS and the operational laws are given, and distance between INSs is defined. Then, the attribute weights are determined based on the Maximizing deviation method and an extended TOPSIS method is developed to rank the alternatives. Finally, an illustrative example is given to verify the developed approach and to demonstrate its practicality and effectiveness.

Lithium photoionization cross-section and dynamic polarizability using square integrable basis sets and correlated wave functions

International Nuclear Information System (INIS)

Hollauer, E.; Nascimento, M.A.C.

1985-01-01

The photoionization cross-section and dynamic polarizability for lithium atom are calculated using a discrete basis set to represent both the bound and the continuum-states of the atom, to construct an approximation to the dynamic polarizability. From the imaginary part of the complex dynamic polarizability one extracts the photoionization cross-section and from its real part the dynamic polarizability. The results are in good agreement with the experiments and other more elaborate calculations (Author) [pt

Basis Set Convergence of Indirect Spin-Spin Coupling Constants in the Kohn-Sham Limit for Several Small Molecules

Czech Academy of Sciences Publication Activity Database

Kupka, T.; Nieradka, M.; Stachów, M.; Pluta, T.; Nowak, P.; Kjaer, H.; Kongsted, J.; Kaminský, Jakub

2012-01-01

Roč. 116, č. 14 (2012), s. 3728-3738 ISSN 1089-5639 R&D Projects: GA ČR GPP208/10/P356 Institutional research plan: CEZ:AV0Z40550506 Keywords : consistent basis-sets * density-functional methods * ab-inition calculations * polarization propagator approximation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.771, year: 2012

Commentary Considerations for Recommending Extended Use and Limited Reuse of Filtering Facepiece Respirators in Health Care Settings

Science.gov (United States)

Fisher, Edward M.; Shaffer, Ronald E.

2015-01-01

Public health organizations, such as the Centers for Disease Control and Prevention (CDC), are increasingly recommending the use of N95 filtering facepiece respirators (FFRs) in health care settings. For infection control purposes, the usual practice is to discard FFRs after close contact with a patient (“single use”). However, in some situations, such as during contact with tuberculosis patients, limited FFR reuse (i.e., repeated donning and doffing of the same FFR by the same person) is practiced. A related practice, extended use, involves wearing the same FFR for multiple patient encounters without doffing. Extended use and limited FFR reuse have been recommended during infectious disease outbreaks and pandemics to conserve FFR supplies. This commentary examines CDC recommendations related to FFR extended use and limited reuse and analyzes available data from the literature to provide a relative estimate of the risks of these practices compared to single use. Analysis of the available data and the use of disease transmission models indicate that decisions regarding whether FFR extended use or reuse should be recommended should continue to be pathogen- and event-specific. Factors to be included in developing the recommendations are the potential for the pathogen to spread via contact transmission, the potential that the event could result in or is currently causing a FFR shortage, the protection provided by FFR use, human factors, potential for self-inoculation, the potential for secondary exposures, and government policies and regulations. While recent findings largely support the previous recommendations for extended use and limited reuse in certain situations, some new cautions and limitations should be considered before issuing recommendations in the future. In general, extended use of FFRs is preferred over limited FFR reuse. Limited FFR reuse would allow the user a brief respite from extended wear times, but increases the risk of self-inoculation and

Long-range analysis of density fitting in extended systems

Science.gov (United States)

Varga, Scarontefan

Density fitting scheme is analyzed for the Coulomb problem in extended systems from the correctness of long-range behavior point of view. We show that for the correct cancellation of divergent long-range Coulomb terms it is crucial for the density fitting scheme to reproduce the overlap matrix exactly. It is demonstrated that from all possible fitting metric choices the Coulomb metric is the only one which inherently preserves the overlap matrix for infinite systems with translational periodicity. Moreover, we show that by a small additional effort any non-Coulomb metric fit can be made overlap-preserving as well. The problem is analyzed for both ordinary and Poisson basis set choices.

Relaxation of functions of STO-3G and 6-31G* basis sets in the series of isoelectronic to LiF molecule

International Nuclear Information System (INIS)

Ermakov, A.I.; Belousov, V.V.

2007-01-01

Relaxation effect of functions of the basis sets (BS) STO-3G and 6-31G* on their equilibration in the series of isoelectron molecules: LiF, BeO, BN and C 2 is considered. Values of parameters (exponential factor of basis functions, orbital exponents of Gauss primitives and coefficients of their grouping) of basis functions in molecules are discovered using the criterion of minimum of energy by the unlimited Hartree-Fock method calculations (UHF) with the help of direct optimization of parameters: the simplex-method and Rosenbrock method. Certain schemes of optimization differing by the amount of varying parameters have been done. Interaction of basis functions parameters of concerned sets through medium values of the Gauss exponents is established. Effects of relaxation on the change of full energy and relative errors of the calculations of interatomic distances, normal oscillations frequencies, dissociation energy and other properties of molecules are considered. Change of full energy during the relaxation of basis functions (RBF) STO-3G and 6-31G* amounts 1100 and 80 kJ/mol correspondingly, and it is in need of the account during estimation of energetic characteristics, especially for systems with high-polar chemical bonds. The relaxation BS STO-3G practically in all considered cases improves description of molecular properties, whereas the relaxation BS 6-31G* lightly effects on its equilibration [ru

Numerical Aspects of Atomic Physics: Helium Basis Sets and Matrix Diagonalization

Science.gov (United States)

Jentschura, Ulrich; Noble, Jonathan

2014-03-01

We present a matrix diagonalization algorithm for complex symmetric matrices, which can be used in order to determine the resonance energies of auto-ionizing states of comparatively simple quantum many-body systems such as helium. The algorithm is based in multi-precision arithmetic and proceeds via a tridiagonalization of the complex symmetric (not necessarily Hermitian) input matrix using generalized Householder transformations. Example calculations involving so-called PT-symmetric quantum systems lead to reference values which pertain to the imaginary cubic perturbation (the imaginary cubic anharmonic oscillator). We then proceed to novel basis sets for the helium atom and present results for Bethe logarithms in hydrogen and helium, obtained using the enhanced numerical techniques. Some intricacies of ``canned'' algorithms such as those used in LAPACK will be discussed. Our algorithm, for complex symmetric matrices such as those describing cubic resonances after complex scaling, is faster than LAPACK's built-in routines, for specific classes of input matrices. It also offer flexibility in terms of the calculation of the so-called implicit shift, which is used in order to ``pivot'' the system toward the convergence to diagonal form. We conclude with a wider overview.

Extended asymptotic functions - some examples

International Nuclear Information System (INIS)

Todorov, T.D.

1981-01-01

Several examples of extended asymptotic functions of two variables are given. This type of asymptotic functions has been introduced as an extension of continuous ordinary functions. The presented examples are realizations of some Schwartz distributions delta(x), THETA(x), P(1/xsup(n)) and can be multiplied in the class of the asymptotic functions as opposed to the theory of Schwartz distributions. The examples illustrate the method of construction of extended asymptotic functions similar to the distributions. The set formed by the extended asymptotic functions is also considered. It is shown, that this set is not closed with respect to addition and multiplication

Boolean Operations, Joins, and the Extended Low Hierarchy

OpenAIRE

Hemaspaandra, Lane A.; Jiang, Zhigen; Rothe, Joerg; Watanabe, Osamu

1999-01-01

We prove that the join of two sets may actually fall into a lower level of the extended low hierarchy than either of the sets. In particular, there exist sets that are not in the second level of the extended low hierarchy, EL_2, yet their join is in EL_2. That is, in terms of extended lowness, the join operator can lower complexity. Since in a strong intuitive sense the join does not lower complexity, our result suggests that the extended low hierarchy is unnatural as a complexity measure. We...

Dynamic sensitivity analysis of long running landslide models through basis set expansion and meta-modelling

Science.gov (United States)

Rohmer, Jeremy

2016-04-01

Predicting the temporal evolution of landslides is typically supported by numerical modelling. Dynamic sensitivity analysis aims at assessing the influence of the landslide properties on the time-dependent predictions (e.g., time series of landslide displacements). Yet two major difficulties arise: 1. Global sensitivity analysis require running the landslide model a high number of times (> 1000), which may become impracticable when the landslide model has a high computation time cost (> several hours); 2. Landslide model outputs are not scalar, but function of time, i.e. they are n-dimensional vectors with n usually ranging from 100 to 1000. In this article, I explore the use of a basis set expansion, such as principal component analysis, to reduce the output dimensionality to a few components, each of them being interpreted as a dominant mode of variation in the overall structure of the temporal evolution. The computationally intensive calculation of the Sobol' indices for each of these components are then achieved through meta-modelling, i.e. by replacing the landslide model by a "costless-to-evaluate" approximation (e.g., a projection pursuit regression model). The methodology combining "basis set expansion - meta-model - Sobol' indices" is then applied to the La Frasse landslide to investigate the dynamic sensitivity analysis of the surface horizontal displacements to the slip surface properties during the pore pressure changes. I show how to extract information on the sensitivity of each main modes of temporal behaviour using a limited number (a few tens) of long running simulations. In particular, I identify the parameters, which trigger the occurrence of a turning point marking a shift between a regime of low values of landslide displacements and one of high values.

Simulations of smog-chamber experiments using the two-dimensional volatility basis set: linear oxygenated precursors.

Science.gov (United States)

Chacon-Madrid, Heber J; Murphy, Benjamin N; Pandis, Spyros N; Donahue, Neil M

2012-10-16

We use a two-dimensional volatility basis set (2D-VBS) box model to simulate secondary organic aerosol (SOA) mass yields of linear oxygenated molecules: n-tridecanal, 2- and 7-tridecanone, 2- and 7-tridecanol, and n-pentadecane. A hybrid model with explicit, a priori treatment of the first-generation products for each precursor molecule, followed by a generic 2D-VBS mechanism for later-generation chemistry, results in excellent model-measurement agreement. This strongly confirms that the 2D-VBS mechanism is a predictive tool for SOA modeling but also suggests that certain important first-generation products for major primary SOA precursors should be treated explicitly for optimal SOA predictions.

Extended Set Constraints and Tree Grammar Abstraction of Programs

DEFF Research Database (Denmark)

Rosendahl, Mads; Gallagher, John Patrick

2011-01-01

Set constraints are relations between sets of ground terms or trees. This paper presents two main contributions: firstly we consider an extension of the systems of set constraints to include a tuple constructor, and secondly we construct a simplified solution procedure for set constraints. We...

Manager support for work-family issues and its impact on employee-reported pain in the extended care setting.

Science.gov (United States)

O'Donnell, Emily M; Berkman, Lisa F; Subramanian, S V

2012-09-01

Supervisor-level policies and the presence of a manager engaged in an employee's need to achieve work-family balance, or "supervisory support," may benefit employee health, including self-reported pain. We conducted a census of employees at four selected extended care facilities in the Boston metropolitan region (n = 368). Supervisory support was assessed through interviews with managers and pain was reported by employees. Our multilevel logistic models indicate that employees with managers who report the lowest levels of support for work-family balance experience twice as much overall pain as employees with managers who report high levels of support. Low supervisory support for work-family balance is associated with an increased prevalence of employee-reported pain in extended care facilities. We recommend that manager-level policies and practices receive additional attention as a potential risk factor for poor health in this setting.

An extended action for the effective field theory of dark energy: a stability analysis and a complete guide to the mapping at the basis of EFTCAMB

International Nuclear Information System (INIS)

Frusciante, Noemi; Papadomanolakis, Georgios; Silvestri, Alessandra

2016-01-01

We present a generalization of the effective field theory (EFT) formalism for dark energy and modified gravity models to include operators with higher order spatial derivatives. This allows the extension of the EFT framework to a wider class of gravity theories such as Hořava gravity. We present the corresponding extended action, both in the EFT and the Arnowitt-Deser-Misner (ADM) formalism, and proceed to work out a convenient mapping between the two, providing a self contained and general procedure to translate a given model of gravity into the EFT language at the basis of the Einstein-Boltzmann solver EFTCAMB. Putting this mapping at work, we illustrate, for several interesting models of dark energy and modified gravity, how to express them in the ADM notation and then map them into the EFT formalism. We also provide for the first time, the full mapping of GLPV models into the EFT framework. We next perform a thorough analysis of the physical stability of the generalized EFT action, in absence of matter components. We work out viability conditions that correspond to the absence of ghosts and modes that propagate with a negative speed of sound in the scalar and tensor sector, as well as the absence of tachyonic modes in the scalar sector. Finally, we extend and generalize the phenomenological basis in terms of α-functions introduced to parametrize Horndeski models, to cover all theories with higher order spatial derivatives included in our extended action. We elaborate on the impact of the additional functions on physical quantities, such as the kinetic term and the speeds of propagation for scalar and tensor modes.

Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin-spin coupling tensors in the matrix Dirac-Kohn-Sham framework

International Nuclear Information System (INIS)

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

2009-01-01

The relativistic four-component density functional approach based on the use of restricted magnetically balanced basis (mDKS-RMB), applied recently for calculations of NMR shielding, was extended for calculations of NMR indirect nuclear spin-spin coupling constants. The unperturbed equations are solved with the use of a restricted kinetically balanced basis set for the small component while to solve the second-order coupled perturbed DKS equations a restricted magnetically balanced basis set for the small component was applied. Benchmark relativistic calculations have been carried out for the X-H and H-H spin-spin coupling constants in the XH 4 series (X = C, Si, Ge, Sn and Pb). The method provides an attractive alternative to existing approximate two-component methods with transformed Hamiltonians for relativistic calculations of spin-spin coupling constants of heavy-atom systems. In particular, no picture-change effects arise in our method for property calculations

Manager support for work/family issues and its impact on employee-reported pain in the extended care setting

Science.gov (United States)

O’Donnell, Emily M.; Berkman, Lisa F.; Subramanian, Sv

2012-01-01

Objective Supervisor-level policies and the presence of a manager engaged in an employee’s need to achieve work/family balance, or “supervisory support,” may benefit employee health, including self-reported pain. Methods We conducted a census of employees at four selected extended-care facilities in the Boston metropolitan region (n= 368). Supervisory support was assessed through interviews with managers and pain was employee-reported. Results Our multilevel logistic models indicate that employees with managers who report the lowest levels of support for work/family balance experience twice as much overall pain as employees with managers who report high levels of support. Conclusions Low supervisory support for work/family balance is associated with an increased prevalence of employee-reported pain in extended-care facilities. We recommend that manager-level policies and practices receive additional attention as a potential risk factor for poor health in this setting. PMID:22892547

Electronic structure of crystalline uranium nitrides UN, U2N3 and UN2: LCAO calculations with the basis set optimization

International Nuclear Information System (INIS)

Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V

2008-01-01

The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U 2 N 3 and UN 2 are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U 2 N 3 crystals; UN 2 crystal has the semiconducting nature

Calculations of wavefunctions and energies of electron system in Coulomb potential by variational method without a basis set

International Nuclear Information System (INIS)

Bykov, V.P.; Gerasimov, A.V.

1992-08-01

A new variational method without a basis set for calculation of the eigenvalues and eigenfunctions of Hamiltonians is suggested. The expansion of this method for the Coulomb potentials is given. Calculation of the energy and charge distribution in the two-electron system for different values of the nuclear charge Z is made. It is shown that at small Z the Coulomb forces disintegrate the electron cloud into two clots. (author). 3 refs, 4 figs, 1 tab

Automatic sets and Delone sets

International Nuclear Information System (INIS)

Barbe, A; Haeseler, F von

2004-01-01

Automatic sets D part of Z m are characterized by having a finite number of decimations. They are equivalently generated by fixed points of certain substitution systems, or by certain finite automata. As examples, two-dimensional versions of the Thue-Morse, Baum-Sweet, Rudin-Shapiro and paperfolding sequences are presented. We give a necessary and sufficient condition for an automatic set D part of Z m to be a Delone set in R m . The result is then extended to automatic sets that are defined as fixed points of certain substitutions. The morphology of automatic sets is discussed by means of examples

Setting clear expectations for safety basis development

International Nuclear Information System (INIS)

MORENO, M.R.

2003-01-01

DOE-RL has set clear expectations for a cost-effective approach for achieving compliance with the Nuclear Safety Management requirements (10 CFR 830, Nuclear Safety Rule) which will ensure long-term benefit to Hanford. To facilitate implementation of these expectations, tools were developed to streamline and standardize safety analysis and safety document development resulting in a shorter and more predictable DOE approval cycle. A Hanford Safety Analysis and Risk Assessment Handbook (SARAH) was issued to standardized methodologies for development of safety analyses. A Microsoft Excel spreadsheet (RADIDOSE) was issued for the evaluation of radiological consequences for accident scenarios often postulated for Hanford. A standard Site Documented Safety Analysis (DSA) detailing the safety management programs was issued for use as a means of compliance with a majority of 3009 Standard chapters. An in-process review was developed between DOE and the Contractor to facilitate DOE approval and provide early course correction. As a result of setting expectations and providing safety analysis tools, the four Hanford Site waste management nuclear facilities were able to integrate into one Master Waste Management Documented Safety Analysis (WM-DSA)

Vibrational frequency scaling factors for correlation consistent basis sets and the methods CC2 and MP2 and their spin-scaled SCS and SOS variants

Energy Technology Data Exchange (ETDEWEB)

Friese, Daniel H., E-mail: daniel.h.friese@uit.no [Centre for Theoretical and Computational Chemistry CTCC, Department of Chemistry, University of Tromsø, N-9037 Tromsø (Norway); Törk, Lisa; Hättig, Christof, E-mail: christof.haettig@rub.de [Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44801 Bochum (Germany)

2014-11-21

We present scaling factors for vibrational frequencies calculated within the harmonic approximation and the correlated wave-function methods coupled cluster singles and doubles model (CC2) and Møller-Plesset perturbation theory (MP2) with and without a spin-component scaling (SCS or spin-opposite scaling (SOS)). Frequency scaling factors and the remaining deviations from the reference data are evaluated for several non-augmented basis sets of the cc-pVXZ family of generally contracted correlation-consistent basis sets as well as for the segmented contracted TZVPP basis. We find that the SCS and SOS variants of CC2 and MP2 lead to a slightly better accuracy for the scaled vibrational frequencies. The determined frequency scaling factors can also be used for vibrational frequencies calculated for excited states through response theory with CC2 and the algebraic diagrammatic construction through second order and their spin-component scaled variants.

Basis set expansion for inverse problems in plasma diagnostic analysis

Energy Technology Data Exchange (ETDEWEB)

Jones, B.; Ruiz, C. L. [Sandia National Laboratories, PO Box 5800, Albuquerque, New Mexico 87185 (United States)

2013-07-15

A basis set expansion method [V. Dribinski, A. Ossadtchi, V. A. Mandelshtam, and H. Reisler, Rev. Sci. Instrum. 73, 2634 (2002)] is applied to recover physical information about plasma radiation sources from instrument data, which has been forward transformed due to the nature of the measurement technique. This method provides a general approach for inverse problems, and we discuss two specific examples relevant to diagnosing fast z pinches on the 20–25 MA Z machine [M. E. Savage, L. F. Bennett, D. E. Bliss, W. T. Clark, R. S. Coats, J. M. Elizondo, K. R. LeChien, H. C. Harjes, J. M. Lehr, J. E. Maenchen, D. H. McDaniel, M. F. Pasik, T. D. Pointon, A. C. Owen, D. B. Seidel, D. L. Smith, B. S. Stoltzfus, K. W. Struve, W. A. Stygar, L. K. Warne, J. R. Woodworth, C. W. Mendel, K. R. Prestwich, R. W. Shoup, D. L. Johnson, J. P. Corley, K. C. Hodge, T. C. Wagoner, and P. E. Wakeland, in Proceedings of the Pulsed Power Plasma Sciences Conference (IEEE, 2007), p. 979]. First, Abel inversion of time-gated, self-emission x-ray images from a wire array implosion is studied. Second, we present an approach for unfolding neutron time-of-flight measurements from a deuterium gas puff z pinch to recover information about emission time history and energy distribution. Through these examples, we discuss how noise in the measured data limits the practical resolution of the inversion, and how the method handles discontinuities in the source function and artifacts in the projected image. We add to the method a propagation of errors calculation for estimating uncertainties in the inverted solution.

The Matlab Radial Basis Function Toolbox

Directory of Open Access Journals (Sweden)

Scott A. Sarra

2017-03-01

Full Text Available Radial Basis Function (RBF methods are important tools for scattered data interpolation and for the solution of Partial Differential Equations in complexly shaped domains. The most straight forward approach used to evaluate the methods involves solving a linear system which is typically poorly conditioned. The Matlab Radial Basis Function toolbox features a regularization method for the ill-conditioned system, extended precision floating point arithmetic, and symmetry exploitation for the purpose of reducing flop counts of the associated numerical linear algebra algorithms.

Setting the renormalization scale in pQCD: Comparisons of the principle of maximum conformality with the sequential extended Brodsky-Lepage-Mackenzie approach

Energy Technology Data Exchange (ETDEWEB)

Ma, Hong -Hao [Chongqing Univ., Chongqing (People' s Republic of China); Wu, Xing -Gang [Chongqing Univ., Chongqing (People' s Republic of China); Ma, Yang [Chongqing Univ., Chongqing (People' s Republic of China); Brodsky, Stanley J. [Stanford Univ., Stanford, CA (United States); Mojaza, Matin [KTH Royal Inst. of Technology and Stockholm Univ., Stockholm (Sweden)

2015-05-26

A key problem in making precise perturbative QCD (pQCD) predictions is how to set the renormalization scale of the running coupling unambiguously at each finite order. The elimination of the uncertainty in setting the renormalization scale in pQCD will greatly increase the precision of collider tests of the Standard Model and the sensitivity to new phenomena. Renormalization group invariance requires that predictions for observables must also be independent on the choice of the renormalization scheme. The well-known Brodsky-Lepage-Mackenzie (BLM) approach cannot be easily extended beyond next-to-next-to-leading order of pQCD. Several suggestions have been proposed to extend the BLM approach to all orders. In this paper we discuss two distinct methods. One is based on the “Principle of Maximum Conformality” (PMC), which provides a systematic all-orders method to eliminate the scale and scheme ambiguities of pQCD. The PMC extends the BLM procedure to all orders using renormalization group methods; as an outcome, it significantly improves the pQCD convergence by eliminating renormalon divergences. An alternative method is the “sequential extended BLM” (seBLM) approach, which has been primarily designed to improve the convergence of pQCD series. The seBLM, as originally proposed, introduces auxiliary fields and follows the pattern of the β0-expansion to fix the renormalization scale. However, the seBLM requires a recomputation of pQCD amplitudes including the auxiliary fields; due to the limited availability of calculations using these auxiliary fields, the seBLM has only been applied to a few processes at low orders. In order to avoid the complications of adding extra fields, we propose a modified version of seBLM which allows us to apply this method to higher orders. As a result, we then perform detailed numerical comparisons of the two alternative scale-setting approaches by investigating their predictions for the annihilation cross section ratio R

Extending the precision and efficiency of the all-electron full-potential linearized augmented plane-wave density-functional theory method

International Nuclear Information System (INIS)

Michalicek, Gregor

2015-01-01

Density functional theory (DFT) is the most widely-used first-principles theory for analyzing, describing and predicting the properties of solids based on the fundamental laws of quantum mechanics. The success of the theory is a consequence of powerful approximations to the unknown exchange and correlation energy of the interacting electrons and of sophisticated electronic structure methods that enable the computation of the density functional equations on a computer. A widely used electronic structure method is the full-potential linearized augmented plane-wave (FLAPW) method, that is considered to be one of the most precise methods of its kind and often referred to as a standard. Challenged by the demand of treating chemically and structurally increasingly more complex solids, in this thesis this method is revisited and extended along two different directions: (i) precision and (ii) efficiency. In the full-potential linearized augmented plane-wave method the space of a solid is partitioned into nearly touching spheres, centered at each atom, and the remaining interstitial region between the spheres. The Kohn-Sham orbitals, which are used to construct the electron density, the essential quantity in DFT, are expanded into a linearized augmented plane-wave basis, which consists of plane waves in the interstitial region and angular momentum dependent radial functions in the spheres. In this thesis it is shown that for certain types of materials, e.g., materials with very broad electron bands or large band gaps, or materials that allow the usage of large space-filling spheres, the variational freedom of the basis in the spheres has to be extended in order to represent the Kohn-Sham orbitals with high precision over a large energy spread. Two kinds of additional radial functions confined to the spheres, so-called local orbitals, are evaluated and found to successfully eliminate this error. A new efficient basis set is developed, named linearized augmented lattice

Need for reaction coordinates to ensure a complete basis set in an adiabatic representation of ion-atom collisions

Science.gov (United States)

Rabli, Djamal; McCarroll, Ronald

2018-02-01

This review surveys the different theoretical approaches, used to describe inelastic and rearrangement processes in collisions involving atoms and ions. For a range of energies from a few meV up to about 1 keV, the adiabatic representation is expected to be valid and under these conditions, inelastic and rearrangement processes take place via a network of avoided crossings of the potential energy curves of the collision system. In general, such avoided crossings are finite in number. The non-adiabatic coupling, due to the breakdown of the Born-Oppenheimer separation of the electronic and nuclear variables, depends on the ratio of the electron mass to the nuclear mass terms in the total Hamiltonian. By limiting terms in the total Hamiltonian correct to first order in the electron to nuclear mass ratio, a system of reaction coordinates is found which allows for a correct description of both inelastic channels. The connection between the use of reaction coordinates in the quantum description and the electron translation factors of the impact parameter approach is established. A major result is that only when reaction coordinates are used, is it possible to introduce the notion of a minimal basis set. Such a set must include all avoided crossings including both radial coupling and long range Coriolis coupling. But, only when reactive coordinates are used, can such a basis set be considered as complete. In particular when the centre of nuclear mass is used as centre of coordinates, rather than the correct reaction coordinates, it is shown that erroneous results are obtained. A few results to illustrate this important point are presented: one concerning a simple two-state Landau-Zener type avoided crossing, the other concerning a network of multiple crossings in a typical electron capture process involving a highly charged ion with a neutral atom.

Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: Dispersion, induction, and basis set superposition error

Science.gov (United States)

Roy, Dipankar; Marianski, Mateusz; Maitra, Neepa T.; Dannenberg, J. J.

2012-10-01

We compare dispersion and induction interactions for noble gas dimers and for Ne, methane, and 2-butyne with HF and LiF using a variety of functionals (including some specifically parameterized to evaluate dispersion interactions) with ab initio methods including CCSD(T) and MP2. We see that inductive interactions tend to enhance dispersion and may be accompanied by charge-transfer. We show that the functionals do not generally follow the expected trends in interaction energies, basis set superposition errors (BSSE), and interaction distances as a function of basis set size. The functionals parameterized to treat dispersion interactions often overestimate these interactions, sometimes by quite a lot, when compared to higher level calculations. Which functionals work best depends upon the examples chosen. The B3LYP and X3LYP functionals, which do not describe pure dispersion interactions, appear to describe dispersion mixed with induction about as accurately as those parametrized to treat dispersion. We observed significant differences in high-level wavefunction calculations in a basis set larger than those used to generate the structures in many of the databases. We discuss the implications for highly parameterized functionals based on these databases, as well as the use of simple potential energy for fitting the parameters rather than experimentally determinable thermodynamic state functions that involve consideration of vibrational states.

Basis set expansion for inverse problems in plasma diagnostic analysis

Science.gov (United States)

Jones, B.; Ruiz, C. L.

2013-07-01

A basis set expansion method [V. Dribinski, A. Ossadtchi, V. A. Mandelshtam, and H. Reisler, Rev. Sci. Instrum. 73, 2634 (2002)], 10.1063/1.1482156 is applied to recover physical information about plasma radiation sources from instrument data, which has been forward transformed due to the nature of the measurement technique. This method provides a general approach for inverse problems, and we discuss two specific examples relevant to diagnosing fast z pinches on the 20-25 MA Z machine [M. E. Savage, L. F. Bennett, D. E. Bliss, W. T. Clark, R. S. Coats, J. M. Elizondo, K. R. LeChien, H. C. Harjes, J. M. Lehr, J. E. Maenchen, D. H. McDaniel, M. F. Pasik, T. D. Pointon, A. C. Owen, D. B. Seidel, D. L. Smith, B. S. Stoltzfus, K. W. Struve, W. A. Stygar, L. K. Warne, J. R. Woodworth, C. W. Mendel, K. R. Prestwich, R. W. Shoup, D. L. Johnson, J. P. Corley, K. C. Hodge, T. C. Wagoner, and P. E. Wakeland, in Proceedings of the Pulsed Power Plasma Sciences Conference (IEEE, 2007), p. 979]. First, Abel inversion of time-gated, self-emission x-ray images from a wire array implosion is studied. Second, we present an approach for unfolding neutron time-of-flight measurements from a deuterium gas puff z pinch to recover information about emission time history and energy distribution. Through these examples, we discuss how noise in the measured data limits the practical resolution of the inversion, and how the method handles discontinuities in the source function and artifacts in the projected image. We add to the method a propagation of errors calculation for estimating uncertainties in the inverted solution.

Will the changes proposed to the conceptual framework’s definitions and recognition criteria provide a better basis for the IASB standard setting?

NARCIS (Netherlands)

Brouwer, A.; Hoogendoorn, M.; Naarding, E.

2015-01-01

In this paper we evaluate the International Accounting Standards Board’s (IASB) efforts, in a discussion paper (DP) of 2013, to develop a new conceptual framework (CF) in the light of its stated ambition to establish a robust and consistent basis for future standard setting, thereby guiding standard

An extended topological Yang-Mills theory

International Nuclear Information System (INIS)

Deguchi, Shinichi

1992-01-01

Introducing infinite number of fields, we construct an extended version of the topological Yang-Mills theory. The properties of the extended topological Yang-Mills theory (ETYMT) are discussed from standpoint of the covariant canonical quantization. It is shown that the ETYMT becomes a cohomological topological field theory or a theory equivalent to a quantum Yang-Mills theory with anti-self-dual constraint according to subsidiary conditions imposed on state-vector space. On the basis of the ETYMT, we may understand a transition from an unbroken phase to a physical phase (broken phase). (author)

Rational extended thermodynamics

CERN Document Server

Müller, Ingo

1998-01-01

Ordinary thermodynamics provides reliable results when the thermodynamic fields are smooth, in the sense that there are no steep gradients and no rapid changes. In fluids and gases this is the domain of the equations of Navier-Stokes and Fourier. Extended thermodynamics becomes relevant for rapidly varying and strongly inhomogeneous processes. Thus the propagation of high­ frequency waves, and the shape of shock waves, and the regression of small-scale fluctuation are governed by extended thermodynamics. The field equations of ordinary thermodynamics are parabolic while extended thermodynamics is governed by hyperbolic systems. The main ingredients of extended thermodynamics are • field equations of balance type, • constitutive quantities depending on the present local state and • entropy as a concave function of the state variables. This set of assumptions leads to first order quasi-linear symmetric hyperbolic systems of field equations; it guarantees the well-posedness of initial value problems and f...

Anatomical basis of the extended TDAP flap: study of its territories of vascularization and its volume.

Science.gov (United States)

Dast, Sandy; Havet, Eric; Dessena, Lidia; Abdulshakoor, Abeer; Alharbi, Mohammed; Vaucher, Richard; Herlin, Christian; Sinna, Raphael

2017-08-01

The concept of extended thoracodorsal artery perforator (TDAP) flap was described in 2015 for breast reconstruction. Our anatomical study aims to identify the territories vascularised by the thoracodorsal artery perforator via the deep muscular fascial network. The second goal was to define the volume of the extended TDAP flap. Ten extended TDAP flaps were dissected on 5 fresh human cadavers. Around the classical skin paddle of a TDAP flap, the dissections were performed in a subfascial level, including the muscular fascia and the adipose tissue compartments to increase the volume of the flap. After injection of methylene blue in the thoracodorsal artery, we measured the length and width, the surface and the volume of the coloured flap. The mean sizes of the extended TDAP flap were 24.9 cm × 20.1 cm. The mean surface of the total vascularization zone was 441 cm 2 . The mean volume of the vascularized flap was 193 ml. The thoracodorsal artery perforator via the deep muscular fascial network allows us to harvest a flap of 25 cm × 20 cm with a mean surface of 441 cm² and a mean volume of 193 ml. The extended TDAP flap is a credible option in breast reconstruction.

Sea ice in the Baltic Sea - revisiting BASIS ice, a~historical data set covering the period 1960/1961-1978/1979

Science.gov (United States)

Löptien, U.; Dietze, H.

2014-06-01

The Baltic Sea is a seasonally ice-covered, marginal sea, situated in central northern Europe. It is an essential waterway connecting highly industrialised countries. Because ship traffic is intermittently hindered by sea ice, the local weather services have been monitoring sea ice conditions for decades. In the present study we revisit a historical monitoring data set, covering the winters 1960/1961. This data set, dubbed Data Bank for Baltic Sea Ice and Sea Surface Temperatures (BASIS) ice, is based on hand-drawn maps that were collected and then digitised 1981 in a joint project of the Finnish Institute of Marine Research (today Finish Meteorological Institute (FMI)) and the Swedish Meteorological and Hydrological Institute (SMHI). BASIS ice was designed for storage on punch cards and all ice information is encoded by five digits. This makes the data hard to access. Here we present a post-processed product based on the original five-digit code. Specifically, we convert to standard ice quantities (including information on ice types), which we distribute in the current and free Network Common Data Format (NetCDF). Our post-processed data set will help to assess numerical ice models and provide easy-to-access unique historical reference material for sea ice in the Baltic Sea. In addition we provide statistics showcasing the data quality. The website www.baltic-ocean.org hosts the post-prossed data and the conversion code. The data are also archived at the Data Publisher for Earth & Environmental Science PANGEA (doi:10.1594/PANGEA.832353).

Sea ice in the Baltic Sea - revisiting BASIS ice, a historical data set covering the period 1960/1961-1978/1979

Science.gov (United States)

Löptien, U.; Dietze, H.

2014-12-01

The Baltic Sea is a seasonally ice-covered, marginal sea in central northern Europe. It is an essential waterway connecting highly industrialised countries. Because ship traffic is intermittently hindered by sea ice, the local weather services have been monitoring sea ice conditions for decades. In the present study we revisit a historical monitoring data set, covering the winters 1960/1961 to 1978/1979. This data set, dubbed Data Bank for Baltic Sea Ice and Sea Surface Temperatures (BASIS) ice, is based on hand-drawn maps that were collected and then digitised in 1981 in a joint project of the Finnish Institute of Marine Research (today the Finnish Meteorological Institute (FMI)) and the Swedish Meteorological and Hydrological Institute (SMHI). BASIS ice was designed for storage on punch cards and all ice information is encoded by five digits. This makes the data hard to access. Here we present a post-processed product based on the original five-digit code. Specifically, we convert to standard ice quantities (including information on ice types), which we distribute in the current and free Network Common Data Format (NetCDF). Our post-processed data set will help to assess numerical ice models and provide easy-to-access unique historical reference material for sea ice in the Baltic Sea. In addition we provide statistics showcasing the data quality. The website http://www.baltic-ocean.org hosts the post-processed data and the conversion code. The data are also archived at the Data Publisher for Earth & Environmental Science, PANGAEA (doi:10.1594/PANGAEA.832353).

Extended recency effect extended: blocking, presentation mode, and retention interval.

Science.gov (United States)

Glidden, L M; Pawelski, C; Mar, H; Zigman, W

1979-07-01

The effect of blocking of stimulus items on the free recall of EMR adolescents was examined. In Experiment 1 a multitrial free-recall list of 15 pictures was presented either simultaneously in groups of 3, or sequentially, one at a time. Consistent ordering was used in both conditions, so that on each trial, each item in each set of 3 pictures was presented contiguously with the other 2 items from that set. In addition, recall came immediately or after a filled or unfilled delay of 24.5 seconds. Results showed that simultaneous presentation led to higher recall, subjective organization, and clustering than did sequential presentation, but analysis of serial-position curves showed a much reduced extended recency effect in comparison with previous studies. Experiment 2 was designed to determine whether the cause of the reduced extended recency was the use of pictures rather than words as stimuli. Stimuli were presented either as pictures, as pictures with auditory labels, or as words with auditory labels, with both simultaneous and consistent ordering for all conditions. Results indicated a strong extended recency effect for all groups, eliminating presentation mode as a causal factor in the data of Experiment 1. We concluded that blocking leads to increased organization and recall over a variety of presentation modes, rates, and block sizes.

Basis set effects on the energy and hardness profiles of the ...

Indian Academy of Sciences (India)

Unknown

maximum hardness principle (MHP); spurious stationary points; hydrogen fluoride dimer. 1. Introduction ... This error can be solved when accounting for the basis ..... DURSI for financial support through the Distinguished. University Research ...

Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis

International Nuclear Information System (INIS)

Al-Saidi, W.A.; Zhang Shiwei; Krakauer, Henry

2006-01-01

We extend the recently introduced phaseless auxiliary-field quantum Monte Carlo (QMC) approach to any single-particle basis and apply it to molecular systems with Gaussian basis sets. QMC methods in general scale favorably with the system size as a low power. A QMC approach with auxiliary fields, in principle, allows an exact solution of the Schroedinger equation in the chosen basis. However, the well-known sign/phase problem causes the statistical noise to increase exponentially. The phaseless method controls this problem by constraining the paths in the auxiliary-field path integrals with an approximate phase condition that depends on a trial wave function. In the present calculations, the trial wave function is a single Slater determinant from a Hartree-Fock calculation. The calculated all-electron total energies show typical systematic errors of no more than a few millihartrees compared to exact results. At equilibrium geometries in the molecules we studied, this accuracy is roughly comparable to that of coupled cluster with single and double excitations and with noniterative triples [CCSD(T)]. For stretched bonds in H 2 O, our method exhibits a better overall accuracy and a more uniform behavior than CCSD(T)

Total Positivity of the Cubic Trigonometric Bézier Basis

Directory of Open Access Journals (Sweden)

Xuli Han

2014-01-01

Full Text Available Within the general framework of Quasi Extended Chebyshev space, we prove that the cubic trigonometric Bézier basis with two shape parameters λ and μ given in Han et al. (2009 forms an optimal normalized totally positive basis for λ,μ∈(-2,1]. Moreover, we show that for λ=-2 or μ=-2 the basis is not suited for curve design from the blossom point of view. In order to compute the corresponding cubic trigonometric Bézier curves stably and efficiently, we also develop a new corner cutting algorithm.

New STO(II-3Gmag family basis sets for the calculations of the molecules magnetic properties

Directory of Open Access Journals (Sweden)

Karina Kapusta

2015-10-01

Full Text Available An efficient approach for construction of physically justified STO(II-3Gmag family basis sets for calculation of molecules magnetic properties has been proposed. The procedure of construction based upon the taken into account the second order of perturbation theory in the magnetic field case. Analytical form of correction functions has been obtained using the closed representation of the Green functions by the solution of nonhomogeneous Schrödinger equation for the model problem of "one-electron atom in the external uniform magnetic field". Their performance has been evaluated for the DFT level calculations carried out with a number of functionals. The test calculations of magnetic susceptibility and 1H nuclear magnetic shielding tensors demonstrated a good agreement of the calculated values with the experimental data.

The Effects of a Cluster Randomized Controlled Workplace Intervention on Sleep and Work-Family Conflict Outcomes in an Extended Care Setting.

Science.gov (United States)

Marino, Miguel; Killerby, Marie; Lee, Soomi; Klein, Laura Cousino; Moen, Phyllis; Olson, Ryan; Kossek, Ellen Ernst; King, Rosalind; Erickson, Leslie; Berkman, Lisa F; Buxton, Orfeu M

2016-12-01

To evaluate the effects of a workplace-based intervention on actigraphic and self-reported sleep outcomes in an extended care setting. Cluster randomized trial. Extended-care (nursing) facilities. US employees and managers at nursing homes. Nursing homes were randomly selected to intervention or control settings. The Work, Family and Health Study developed an intervention aimed at reducing work-family conflict within a 4-month work-family organizational change process. Employees participated in interactive sessions with facilitated discussions, role-playing, and games designed to increase control over work processes and work time. Managers completed training in family-supportive supervision. Primary actigraphic outcomes included: total sleep duration, wake after sleep onset, nighttime sleep, variation in nighttime sleep, nap duration, and number of naps. Secondary survey outcomes included work-to-family conflict, sleep insufficiency, insomnia symptoms and sleep quality. Measures were obtained at baseline, 6-months and 12-months post-intervention. A total of 1,522 employees and 184 managers provided survey data at baseline. Managers and employees in the intervention arm showed no significant difference in sleep outcomes over time compared to control participants. Sleep outcomes were not moderated by work-to-family conflict or presence of children in the household for managers or employees. Age significantly moderated an intervention effect on nighttime sleep among employees (p=0.040), where younger employees benefited more from the intervention. In the context of an extended-care nursing home workplace, the intervention did not significantly alter sleep outcomes in either managers or employees. Moderating effects of age were identified where younger employees' sleep outcomes benefited more from the intervention.

Theoretical basis for graphite stress analysis in BERSAFE

International Nuclear Information System (INIS)

Harper, P.G.

1980-03-01

The BERSAFE finite element computer program for structural analysis has been extended to deal with structures made from irradiated graphite. This report describes the material behaviour which has been modelled and gives the theoretical basis for the solution procedure. (author)

Soft sets combined with interval valued intuitionistic fuzzy sets of type-2 and rough sets

Directory of Open Access Journals (Sweden)

Anjan Mukherjee

2015-03-01

Full Text Available Fuzzy set theory, rough set theory and soft set theory are all mathematical tools dealing with uncertainties. The concept of type-2 fuzzy sets was introduced by Zadeh in 1975 which was extended to interval valued intuitionistic fuzzy sets of type-2 by the authors.This paper is devoted to the discussions of the combinations of interval valued intuitionistic sets of type-2, soft sets and rough sets.Three different types of new hybrid models, namely-interval valued intuitionistic fuzzy soft sets of type-2, soft rough interval valued intuitionistic fuzzy sets of type-2 and soft interval valued intuitionistic fuzzy rough sets of type-2 are proposed and their properties are derived.

Simulating Metabolite Basis Sets for in vivo MRS Quantification; Incorporating details of the PRESS Pulse Sequence by means of the GAMMA C++ library

NARCIS (Netherlands)

Van der Veen, J.W.; Van Ormondt, D.; De Beer, R.

2012-01-01

In this work we report on generating/using simulated metabolite basis sets for the quantification of in vivo MRS signals, assuming that they have been acquired by using the PRESS pulse sequence. To that end we have employed the classes and functions of the GAMMA C++ library. By using several

Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework

Science.gov (United States)

Hutter, Jürg

2003-03-01

An efficient formulation of time-dependent linear response density functional theory for the use within the plane wave basis set framework is presented. The method avoids the transformation of the Kohn-Sham matrix into the canonical basis and references virtual orbitals only through a projection operator. Using a Lagrangian formulation nuclear derivatives of excited state energies within the Tamm-Dancoff approximation are derived. The algorithms were implemented into a pseudo potential/plane wave code and applied to the calculation of adiabatic excitation energies, optimized geometries and vibrational frequencies of three low lying states of formaldehyde. An overall good agreement with other time-dependent density functional calculations, multireference configuration interaction calculations and experimental data was found.

Extending the theory of realistic conflict to competition in institutional settings: intergroup status and outcome.

Science.gov (United States)

Echebarria-Echabe, Agustin; Guede, Emilia Fernández

2003-12-01

The authors analyzed the extent to which the Theory of Realistic Conflict can be extended to institutional settings in which groups are not actively involved in decisions but are passive targets of decisions taken by an institutional authority (the rector). A negative interdependence between the in-group (psychology) and a high- or low-status outgroup (engineering versus nursing) was established by an institutional authority (the rector). The competition (induced by the rector) was beneficial (an increase in the budget previously invested in the faculty) or detrimental (a decrease in the budget) for the in-group. The results confirmed that competition affects mutual attitudes, images, and behaviors of groups even if the groups are passive targets of decisions that the institutional authority makes. Moreover, competition--regardless of whether beneficial or detrimental--deteriorated images of and attitudes toward high-status out-groups. In contrast, competition improved images and opinions about low-status out-groups, but only in the loss condition.

Irreducibility conditions for extended superfields

International Nuclear Information System (INIS)

Sokatchev, E.

1981-05-01

The irreducible supermultiplets contained in an extended superfield are presented as sets of covariant derivatives of the superfield. Differential irreducibility constraints are easily obtained from this decomposition. (author)

On the Convergence of the ccJ-pVXZ and pcJ-n Basis Sets in CCSD Calculations of Nuclear Spin-Spin Coupling Constants

DEFF Research Database (Denmark)

Faber, Rasmus; Sauer, Stephan P. A.

2018-01-01

The basis set convergence of nuclear spin-spin coupling constants (SSCC) calculated at the coupled cluster singles and doubles (CCSD) level has been investigated for ten difficult molecules. Eight of the molecules contain fluorine atoms and nine contain double or triple bonds. Results obtained...

Application of Consider Covariance to the Extended Kalman Filter

Science.gov (United States)

Lundberg, John B.

1996-01-01

The extended Kalman filter (EKF) is the basis for many applications of filtering theory to real-time problems where estimates of the state of a dynamical system are to be computed based upon some set of observations. The form of the EKF may vary somewhat from one application to another, but the fundamental principles are typically unchanged among these various applications. As is the case in many filtering applications, models of the dynamical system (differential equations describing the state variables) and models of the relationship between the observations and the state variables are created. These models typically employ a set of constants whose values are established my means of theory or experimental procedure. Since the estimates of the state are formed assuming that the models are perfect, any modeling errors will affect the accuracy of the computed estimates. Note that the modeling errors may be errors of commission (errors in terms included in the model) or omission (errors in terms excluded from the model). Consequently, it becomes imperative when evaluating the performance of real-time filters to evaluate the effect of modeling errors on the estimates of the state.

Evolution in time of an N-atom system. I. A physical basis set for the projection of the master equation

International Nuclear Information System (INIS)

Freedhoff, Helen

2004-01-01

We study an aggregate of N identical two-level atoms (TLA's) coupled by the retarded interatomic interaction, using the Lehmberg-Agarwal master equation. First, we calculate the entangled eigenstates of the system; then, we use these eigenstates as a basis set for the projection of the master equation. We demonstrate that in this basis the equations of motion for the level populations, as well as the expressions for the emission and absorption spectra, assume a simple mathematical structure and allow for a transparent physical interpretation. To illustrate the use of the general theory in emission processes, we study an isosceles triangle of atoms, and present in the long wavelength limit the (cascade) emission spectrum for a hexagon of atoms fully excited at t=0. To illustrate its use for absorption processes, we tabulate (in the same limit) the biexciton absorption frequencies, linewidths, and relative intensities for polygons consisting of N=2,...,9 TLA's

Laser-Doppler-Velocimetry on the basis of frequency selective absorption: set-up and test of a Doppler Gloval Velocimeter; Laser-Doppler-Velocimetry auf der Basis frequenzselektiver Absorption: Aufbau und Einsatz eines Doppler Global Velocimeters

Energy Technology Data Exchange (ETDEWEB)

Roehle, I.

1999-11-01

A Doppler Global Velocimeter was set up in the frame of a PhD thesis. This velocimeter is optimized to carry out high accuracy, three component, time averaged planar velocity measurements. The anemometer was successfully applied to wind tunnel and test rig flows, and the measurement accuracy was investigated. A volumetric data-set of the flow field inside an industrial combustion chamber was measured. This data field contained about 400.000 vectors. DGV measurements in the intake of a jet engine model were carried out applying a fibre bundle boroskope. The flow structure of the wake of a car model in a wind tunnel was investigated. The measurement accuracy of the DGV-System is {+-}0.5 m/s when operated under ideal conditions. This study can serve as a basis to evaluate the use of DGV for aerodynamic development experiments. (orig.) [German] Im Rahmen der Dissertation wurde ein auf hohe Messgenauigkeit optimiertes DGV-Geraet fuer zeitlich gemittelte Drei-Komponenten-Geschwindigkeitsmessungen entwickelt und gebaut, an Laborstroemungen, an Teststaenden und an Windkanaelen erfolgreich eingesetzt und das Potential der Messtechnik, insbesondere im Hinblick auf Messgenauigkeit, untersucht. Im Fall einer industriellen Brennkammer konnte ein Volumen-Datensatz des Stroemungsfeldes erstellt werden, dessen Umfang bei ca. 400.000 Vektoren lag. Es wurden DGV-Messungen mittels eines flexiblen Endoskops auf Basis eines Faserbuendels durchgefuehrt und damit die Stroemung in einem Flugzeugeinlauf vermessen. Es wurden DGV-Messungen im Nachlauf eines PKW-Modells in einem Windkanal durchgefuehrt. Die Messgenauigkeit des erstellten DGV-Systems betraegt unter Idealbedingungen {+-}0,5 m/s. Durch die Arbeit wurde eine Basis zur Beurteilung des Nutzens der DGV-Technik fuer aerodynamische Entwicklungsarbeiten geschaffen. (orig.)

A Co-operative Inquiry Into Generating, Describing, and Transforming Knowledge About De-escalation Practices in Mental Health Settings

DEFF Research Database (Denmark)

Berring, Lene Lauge; Hummelvoll, J. K.; Pedersen, Liselotte

2016-01-01

De-escalation is concerned with managing violent behaviour without resorting to coercive measures. Co-operative Inquiry provided the conceptual basis for generating knowledge regarding de-escalation practices in acute mental health care settings. The research included service users and staff memb...... transforming violence management. Neighbouring mental health communities’ involvement strengthened the transformation process and assisted in validating the research results. © 2016, Taylor & Francis Group, LLC.......De-escalation is concerned with managing violent behaviour without resorting to coercive measures. Co-operative Inquiry provided the conceptual basis for generating knowledge regarding de-escalation practices in acute mental health care settings. The research included service users and staff...... members as co-researchers and knowledge was generated in dynamic research cycles around an extended epistemology of knowing: experiential, presentational, propositional, and practical. Through this process, co-researchers became de-escalation learners, implementing de-escalation practices while...

The symmetric extendibility of quantum states

International Nuclear Information System (INIS)

Nowakowski, Marcin L

2016-01-01

Studies on the symmetric extendibility of quantum states have become particularly important in the context of the analysis of one-way quantum measures of entanglement, and the distillability and security of quantum protocols. In this paper we analyze composite systems containing a symmetric extendible part, with particular attention devoted to the one-way security of such systems. Further, we introduce a new one-way entanglement monotone based on the best symmetric approximation of a quantum state and the extendible number of a quantum state. We underpin these results with geometric observations about the structures of multi-party settings which posses substantial symmetric extendible components in their subspaces. The impossibility of reducing the maximal symmetric extendibility by means of the one-way local operations and classical communication method is pointed out on multiple copies. Finally, we state a conjecture linking symmetric extendibility with the one-way distillability and security of all quantum states, analyzing the behavior of a private key in the neighborhood of symmetric extendible states. (paper)

A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

Science.gov (United States)

Simon, Sílvia; Duran, Miquel

1997-08-01

Quantum molecular similarity (QMS) techniques are used to assess the response of the electron density of various small molecules to application of a static, uniform electric field. Likewise, QMS is used to analyze the changes in electron density generated by the process of floating a basis set. The results obtained show an interrelation between the floating process, the optimum geometry, and the presence of an external field. Cases involving the Le Chatelier principle are discussed, and an insight on the changes of bond critical point properties, self-similarity values and density differences is performed.

Parametric output-only identification of time-varying structures using a kernel recursive extended least squares TARMA approach

Science.gov (United States)

Ma, Zhi-Sai; Liu, Li; Zhou, Si-Da; Yu, Lei; Naets, Frank; Heylen, Ward; Desmet, Wim

2018-01-01

The problem of parametric output-only identification of time-varying structures in a recursive manner is considered. A kernelized time-dependent autoregressive moving average (TARMA) model is proposed by expanding the time-varying model parameters onto the basis set of kernel functions in a reproducing kernel Hilbert space. An exponentially weighted kernel recursive extended least squares TARMA identification scheme is proposed, and a sliding-window technique is subsequently applied to fix the computational complexity for each consecutive update, allowing the method to operate online in time-varying environments. The proposed sliding-window exponentially weighted kernel recursive extended least squares TARMA method is employed for the identification of a laboratory time-varying structure consisting of a simply supported beam and a moving mass sliding on it. The proposed method is comparatively assessed against an existing recursive pseudo-linear regression TARMA method via Monte Carlo experiments and shown to be capable of accurately tracking the time-varying dynamics. Furthermore, the comparisons demonstrate the superior achievable accuracy, lower computational complexity and enhanced online identification capability of the proposed kernel recursive extended least squares TARMA approach.

Electronic structure of crystalline uranium nitrides UN, U{sub 2}N{sub 3} and UN{sub 2}: LCAO calculations with the basis set optimization

Energy Technology Data Exchange (ETDEWEB)

Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V [Department of Quantum Chemistry, St. Petersburg State University, University Prospect 26, Stary Peterghof, St. Petersburg, 198504 (Russian Federation)], E-mail: re1973@re1973.spb.edu

2008-06-01

The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U{sub 2}N{sub 3} and UN{sub 2} are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U{sub 2}N{sub 3} crystals; UN{sub 2} crystal has the semiconducting nature.

An Extended Duopoly Game.

Science.gov (United States)

Eckalbar, John C.

2002-01-01

Illustrates how principles and intermediate microeconomic students can gain an understanding for strategic price setting by playing a relatively large oligopoly game. Explains that the game extends to a continuous price space and outlines appropriate applications. Offers the Mathematica code to instructors so that the assumptions of the game can…

Environmental conditions using thermal-hydraulics computer code GOTHIC for beyond design basis external events

International Nuclear Information System (INIS)

Pleskunas, R.J.

2015-01-01

In response to the Fukushima Dai-ichi beyond design basis accident in March 2011, the Nuclear Regulatory Commission (NRC) issued Order EA-12-049, 'Issuance of Order to Modify Licenses with Regard to Requirements for Mitigation Strategies Beyond-Design-Basis-External-Events'. To outline the process to be used by individual licensees to define and implement site-specific diverse and flexible mitigation strategies (FLEX) that reduce the risks associated with beyond design basis conditions, Nuclear Energy Institute document NEI 12-06, 'Diverse and Flexible Coping Strategies (FLEX) Implementation Guide', was issued. A beyond design basis external event (BDBEE) is postulated to cause an Extended Loss of AC Power (ELAP), which will result in a loss of ventilation which has the potential to impact room habitability and equipment operability. During the ELAP, portable FLEX equipment will be used to achieve and maintain safe shutdown, and only a minimal set of instruments and controls will be available. Given these circumstances, analysis is required to determine the environmental conditions in several vital areas of the Nuclear Power Plant. The BDBEE mitigating strategies require certain room environments to be maintained such that they can support the occupancy of personnel and the functionality of equipment located therein, which is required to support the strategies associated with compliance to NRC Order EA-12-049. Three thermal-hydraulic analyses of vital areas during an extended loss of AC power using the GOTHIC computer code will be presented: 1) Safety-related pump and instrument room transient analysis; 2) Control Room transient analysis; and 3) Auxiliary/Control Building transient analysis. GOTHIC (Generation of Thermal-Hydraulic Information for Containment) is a general purpose thermal-hydraulics software package for the analysis of nuclear power plant containments, confinement buildings, and system components. It is a volume/path/heat sink

An integrated extended Kalman filter–implicit level set algorithm for monitoring planar hydraulic fractures

International Nuclear Information System (INIS)

Peirce, A; Rochinha, F

2012-01-01

We describe a novel approach to the inversion of elasto-static tiltmeter measurements to monitor planar hydraulic fractures propagating within three-dimensional elastic media. The technique combines the extended Kalman filter (EKF), which predicts and updates state estimates using tiltmeter measurement time-series, with a novel implicit level set algorithm (ILSA), which solves the coupled elasto-hydrodynamic equations. The EKF and ILSA are integrated to produce an algorithm to locate the unknown fracture-free boundary. A scaling argument is used to derive a strategy to tune the algorithm parameters to enable measurement information to compensate for unmodeled dynamics. Synthetic tiltmeter data for three numerical experiments are generated by introducing significant changes to the fracture geometry by altering the confining geological stress field. Even though there is no confining stress field in the dynamic model used by the new EKF-ILSA scheme, it is able to use synthetic data to arrive at remarkably accurate predictions of the fracture widths and footprints. These experiments also explore the robustness of the algorithm to noise and to placement of tiltmeter arrays operating in the near-field and far-field regimes. In these experiments, the appropriate parameter choices and strategies to improve the robustness of the algorithm to significant measurement noise are explored. (paper)

Economic communication model set

Science.gov (United States)

Zvereva, Olga M.; Berg, Dmitry B.

2017-06-01

This paper details findings from the research work targeted at economic communications investigation with agent-based models usage. The agent-based model set was engineered to simulate economic communications. Money in the form of internal and external currencies was introduced into the models to support exchanges in communications. Every model, being based on the general concept, has its own peculiarities in algorithm and input data set since it was engineered to solve the specific problem. Several and different origin data sets were used in experiments: theoretic sets were estimated on the basis of static Leontief's equilibrium equation and the real set was constructed on the basis of statistical data. While simulation experiments, communication process was observed in dynamics, and system macroparameters were estimated. This research approved that combination of an agent-based and mathematical model can cause a synergetic effect.

Genomic landscape of extended-spectrum β-lactamase resistance in Escherichia coli from an urban African setting.

Science.gov (United States)

Musicha, Patrick; Feasey, Nicholas A; Cain, Amy K; Kallonen, Teemu; Chaguza, Chrispin; Peno, Chikondi; Khonga, Margaret; Thompson, Sarah; Gray, Katherine J; Mather, Alison E; Heyderman, Robert S; Everett, Dean B; Thomson, Nicholas R; Msefula, Chisomo L

2017-06-01

Efforts to treat Escherichia coli infections are increasingly being compromised by the rapid, global spread of antimicrobial resistance (AMR). Whilst AMR in E. coli has been extensively investigated in resource-rich settings, in sub-Saharan Africa molecular patterns of AMR are not well described. In this study, we have begun to explore the population structure and molecular determinants of AMR amongst E. coli isolates from Malawi. Ninety-four E. coli isolates from patients admitted to Queen's Hospital, Malawi, were whole-genome sequenced. The isolates were selected on the basis of diversity of phenotypic resistance profiles and clinical source of isolation (blood, CSF and rectal swab). Sequence data were analysed using comparative genomics and phylogenetics. Our results revealed the presence of five clades, which were strongly associated with E. coli phylogroups A, B1, B2, D and F. We identified 43 multilocus STs, of which ST131 (14.9%) and ST12 (9.6%) were the most common. We identified 25 AMR genes. The most common ESBL gene was bla CTX-M-15 and it was present in all five phylogroups and 11 STs, and most commonly detected in ST391 (4/4 isolates), ST648 (3/3 isolates) and ST131 [3/14 (21.4%) isolates]. This study has revealed a high diversity of lineages associated with AMR, including ESBL and fluoroquinolone resistance, in Malawi. The data highlight the value of longitudinal bacteraemia surveillance coupled with detailed molecular epidemiology in all settings, including low-income settings, in describing the global epidemiology of ESBL resistance. © The Author 2017. Published by Oxford University Press on behalf of the British Society for Antimicrobial Chemotherapy. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

APS extends open access to all its journals

CERN Multimedia

Thomas, Kim

2006-01-01

"Physics research promoter and publisher the American Physical Society (APS) is to extend open access to all its journals. Th APS previously made its five print journals available through subscriptions, and its two e-journals (Physical Review Special Topics and Physics Educatoin Research) on an open access basis." (1/2 page)

A Novel Biped Pattern Generator Based on Extended ZMP and Extended Cart-Table Model

Directory of Open Access Journals (Sweden)

Guangbin Sun

2015-07-01

Full Text Available This paper focuses on planning patterns for biped walking on complex terrains. Two problems are solved: ZMP (zero moment point cannot be used on uneven terrain, and the conventional cart-table model does not allow vertical CM (centre of mass motion. For the ZMP definition problem, we propose the extended ZMP (EZMP concept as an extension of ZMP to uneven terrains. It can be used to judge dynamic balance on universal terrains. We achieve a deeper insight into the connection and difference between ZMP and EZMP by adding different constraints. For the model problem, we extend the cart-table model by using a dynamic constraint instead of constant height constraint, which results in a mathematically symmetric set of three equations. In this way, the vertical motion is enabled and the resultant equations are still linear. Based on the extended ZMP concept and extended cart-table model, a biped pattern generator using triple preview controllers is constructed and implemented simultaneously to three dimensions. Using the proposed pattern generator, the Atlas robot is simulated. The simulation results show the robot can walk stably on rather complex terrains by accurately tracking extended ZMP.

Evaluation of one-dimensional and two-dimensional volatility basis sets in simulating the aging of secondary organic aerosol with smog-chamber experiments.

Science.gov (United States)

Zhao, Bin; Wang, Shuxiao; Donahue, Neil M; Chuang, Wayne; Hildebrandt Ruiz, Lea; Ng, Nga L; Wang, Yangjun; Hao, Jiming

2015-02-17

We evaluate the one-dimensional volatility basis set (1D-VBS) and two-dimensional volatility basis set (2D-VBS) in simulating the aging of SOA derived from toluene and α-pinene against smog-chamber experiments. If we simulate the first-generation products with empirical chamber fits and the subsequent aging chemistry with a 1D-VBS or a 2D-VBS, the models mostly overestimate the SOA concentrations in the toluene oxidation experiments. This is because the empirical chamber fits include both first-generation oxidation and aging; simulating aging in addition to this results in double counting of the initial aging effects. If the first-generation oxidation is treated explicitly, the base-case 2D-VBS underestimates the SOA concentrations and O:C increase of the toluene oxidation experiments; it generally underestimates the SOA concentrations and overestimates the O:C increase of the α-pinene experiments. With the first-generation oxidation treated explicitly, we could modify the 2D-VBS configuration individually for toluene and α-pinene to achieve good model-measurement agreement. However, we are unable to simulate the oxidation of both toluene and α-pinene with the same 2D-VBS configuration. We suggest that future models should implement parallel layers for anthropogenic (aromatic) and biogenic precursors, and that more modeling studies and laboratory research be done to optimize the "best-guess" parameters for each layer.

Extended family medicine training

Science.gov (United States)

Slade, Steve; Ross, Shelley; Lawrence, Kathrine; Archibald, Douglas; Mackay, Maria Palacios; Oandasan, Ivy F.

2016-01-01

Abstract Objective To examine trends in family medicine training at a time when substantial pedagogic change is under way, focusing on factors that relate to extended family medicine training. Design Aggregate-level secondary data analysis based on the Canadian Post-MD Education Registry. Setting Canada. Participants All Canadian citizens and permanent residents who were registered in postgraduate family medicine training programs within Canadian faculties of medicine from 1995 to 2013. Main outcome measures Number and proportion of family medicine residents exiting 2-year and extended (third-year and above) family medicine training programs, as well as the types and numbers of extended training programs offered in 2015. Results The proportion of family medicine trainees pursuing extended training almost doubled during the study period, going from 10.9% in 1995 to 21.1% in 2013. Men and Canadian medical graduates were more likely to take extended family medicine training. Among the 5 most recent family medicine exit cohorts (from 2009 to 2013), 25.9% of men completed extended training programs compared with 18.3% of women, and 23.1% of Canadian medical graduates completed extended training compared with 13.6% of international medical graduates. Family medicine programs vary substantially with respect to the proportion of their trainees who undertake extended training, ranging from a low of 12.3% to a high of 35.1% among trainees exiting from 2011 to 2013. Conclusion New initiatives, such as the Triple C Competency-based Curriculum, CanMEDS–Family Medicine, and Certificates of Added Competence, have emerged as part of family medicine education and credentialing. In acknowledgment of the potential effect of these initiatives, it is important that future research examine how pedagogic change and, in particular, extended training shapes the care family physicians offer their patients. As part of that research it will be important to measure the breadth and uptake of

Many-Body Energy Decomposition with Basis Set Superposition Error Corrections.

Science.gov (United States)

Mayer, István; Bakó, Imre

2017-05-09

The problem of performing many-body decompositions of energy is considered in the case when BSSE corrections are also performed. It is discussed that the two different schemes that have been proposed go back to the two different interpretations of the original Boys-Bernardi counterpoise correction scheme. It is argued that from the physical point of view the "hierarchical" scheme of Valiron and Mayer should be preferred and not the scheme recently discussed by Ouyang and Bettens, because it permits the energy of the individual monomers and all the two-body, three-body, etc. energy components to be free of unphysical dependence on the arrangement (basis functions) of other subsystems in the cluster.

The Genetic Basis of Natural Variation in Kernel Size and Related Traits Using a Four-Way Cross Population in Maize.

Science.gov (United States)

Chen, Jiafa; Zhang, Luyan; Liu, Songtao; Li, Zhimin; Huang, Rongrong; Li, Yongming; Cheng, Hongliang; Li, Xiantang; Zhou, Bo; Wu, Suowei; Chen, Wei; Wu, Jianyu; Ding, Junqiang

2016-01-01

Kernel size is an important component of grain yield in maize breeding programs. To extend the understanding on the genetic basis of kernel size traits (i.e., kernel length, kernel width and kernel thickness), we developed a set of four-way cross mapping population derived from four maize inbred lines with varied kernel sizes. In the present study, we investigated the genetic basis of natural variation in seed size and other components of maize yield (e.g., hundred kernel weight, number of rows per ear, number of kernels per row). In total, ten QTL affecting kernel size were identified, three of which (two for kernel length and one for kernel width) had stable expression in other components of maize yield. The possible genetic mechanism behind the trade-off of kernel size and yield components was discussed.

The descriptive set-theoretic complexity of the set of points of continuity of a multi-valued function (Extended Abstract

Directory of Open Access Journals (Sweden)

Vassilios Gregoriades

2010-06-01

Full Text Available In this article we treat a notion of continuity for a multi-valued function F and we compute the descriptive set-theoretic complexity of the set of all x for which F is continuous at x. We give conditions under which the latter set is either a G_delta set or the countable union of G_delta sets. Also we provide a counterexample which shows that the latter result is optimum under the same conditions. Moreover we prove that those conditions are necessary in order to obtain that the set of points of continuity of F is Borel i.e., we show that if we drop some of the previous conditions then there is a multi-valued function F whose graph is a Borel set and the set of points of continuity of F is not a Borel set. Finally we give some analogue results regarding a stronger notion of continuity for a multi-valued function. This article is motivated by a question of M. Ziegler in "Real Computation with Least Discrete Advice: A Complexity Theory of Nonuniform Computability with Applications to Linear Algebra", (submitted.

Extending the amygdala in theories of threat processing

Science.gov (United States)

Fox, Andrew S.; Oler, Jonathan A.; Tromp, Do P.M.; Fudge, Julie L.; Kalin, Ned H.

2015-01-01

The central extended amygdala is an evolutionarily conserved set of interconnected brain regions that play an important role in threat processing to promote survival. Two core components of the central extended amygdala, the central nucleus of the amygdala (Ce) and the lateral bed nucleus of the stria terminalis (BST) are highly similar regions that serve complimentary roles by integrating fear- and anxiety-relevant information. Survival depends on the central extended amygdala's ability to rapidly integrate and respond to threats that vary in their immediacy, proximity, and characteristics. Future studies will benefit from understanding alterations in central extended amygdala function in relation to stress-related psychopathology. PMID:25851307

Effect of extended scope physiotherapists assessments in orthopaedic diagnostic setting: a systematic review

DEFF Research Database (Denmark)

Trøstrup, Jeanette; Juhl, Carsten Bogh; Mikkelsen, Lone Ramer

2017-01-01

Background Patients with musculoskeletal diseases can potentially be assessed by an extended scope physiotherapist (ESP) instead of by an orthopaedic surgeon (OS). Objectives To evaluate the effectiveness of the diagnostic musculoskeletal assessment performed by ESP compared to OS. Data sources M...

Electronic structure of thin films by the self-consistent numerical-basis-set linear combination of atomic orbitals method: Ni(001)

International Nuclear Information System (INIS)

Wang, C.S.; Freeman, A.J.

1979-01-01

We present the self-consistent numerical-basis-set linear combination of atomic orbitals (LCAO) discrete variational method for treating the electronic structure of thin films. As in the case of bulk solids, this method provides for thin films accurate solutions of the one-particle local density equations with a non-muffin-tin potential. Hamiltonian and overlap matrix elements are evaluated accurately by means of a three-dimensional numerical Diophantine integration scheme. Application of this method is made to the self-consistent solution of one-, three-, and five-layer Ni(001) unsupported films. The LCAO Bloch basis set consists of valence orbitals (3d, 4s, and 4p states for transition metals) orthogonalized to the frozen-core wave functions. The self-consistent potential is obtained iteratively within the superposition of overlapping spherical atomic charge density model with the atomic configurations treated as adjustable parameters. Thus the crystal Coulomb potential is constructed as a superposition of overlapping spherically symmetric atomic potentials and, correspondingly, the local density Kohn-Sham (α = 2/3) potential is determined from a superposition of atomic charge densities. At each iteration in the self-consistency procedure, the crystal charge density is evaluated using a sampling of 15 independent k points in (1/8)th of the irreducible two-dimensional Brillouin zone. The total density of states (DOS) and projected local DOS (by layer plane) are calculated using an analytic linear energy triangle method (presented as an Appendix) generalized from the tetrahedron scheme for bulk systems. Distinct differences are obtained between the surface and central plane local DOS. The central plane DOS is found to converge rapidly to the DOS of bulk paramagnetic Ni obtained by Wang and Callaway. Only a very small surplus charge (0.03 electron/atom) is found on the surface planes, in agreement with jellium model calculations

Intelligence : shared genetic basis between Mendelian disorders and a polygenic trait

NARCIS (Netherlands)

Franić, Sanja; Groen-Blokhuis, Maria M; Dolan, Conor V; Kattenberg, Mathijs V; Pool, René; Xiao, Xiangjun; Scheet, Paul A; Ehli, Erik A; Davies, Gareth E; van der Sluis, Sophie; Abdellaoui, Abdel; Hansell, Narelle K; Martin, Nicholas G; Hudziak, James J; van Beijsterveldt, Catherina E M; Swagerman, Suzanne C; Hulshoff Pol, Hilleke E; de Geus, Eco J C; Bartels, Meike; Ropers, H Hilger; Hottenga, Jouke-Jan; Boomsma, Dorret I

2015-01-01

Multiple inquiries into the genetic etiology of human traits indicated an overlap between genes underlying monogenic disorders (eg, skeletal growth defects) and those affecting continuous variability of related quantitative traits (eg, height). Extending the idea of a shared genetic basis between a

Accelerating GW calculations with optimal polarizability basis

Energy Technology Data Exchange (ETDEWEB)

Umari, P.; Stenuit, G. [CNR-IOM DEMOCRITOS Theory Elettra Group, Basovizza (Trieste) (Italy); Qian, X.; Marzari, N. [Department of Materials Science and Engineering, MIT, Cambridge, MA (United States); Giacomazzi, L.; Baroni, S. [CNR-IOM DEMOCRITOS Theory Elettra Group, Basovizza (Trieste) (Italy); SISSA - Scuola Internazionale Superiore di Studi Avanzati, Trieste (Italy)

2011-03-15

We present a method for accelerating GW quasi-particle (QP) calculations. This is achieved through the introduction of optimal basis sets for representing polarizability matrices. First the real-space products of Wannier like orbitals are constructed and then optimal basis sets are obtained through singular value decomposition. Our method is validated by calculating the vertical ionization energies of the benzene molecule and the band structure of crystalline silicon. Its potentialities are illustrated by calculating the QP spectrum of a model structure of vitreous silica. Finally, we apply our method for studying the electronic structure properties of a model of quasi-stoichiometric amorphous silicon nitride and of its point defects. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Construction of tissue compensating filters for extended areas in Hodgkin-irradiation on the basis of moire topography

International Nuclear Information System (INIS)

Binder, W.; Cabaj, A.; Kaercher, K.H.; Windischbauer, G.; Tieraerztliche Hochschule, Vienna

1977-01-01

In order to obtain a homogeneous distribution of the dose over extended fields in radiotherapy of Hodgkin's disease, for an exact dose within the irradiated region it is necessary to consider the topography of the patient. The skin protective build-up effect due to the use of bolus materials would be lost with telecobalt irradiation, and therefore tissue compensating filters with a large surface are to be preferred. A simple method of making such filters by means of the moire topography is described. The way to obtain a compensation filter for extended areas is demonstrated by an example showing how to construct it from layered lead plates. (orig./HP) [de

Extended irreversible thermodynamics and the Jeffreys type constitutive equations

International Nuclear Information System (INIS)

Serdyukov, S.I.

2003-01-01

A postulate of extended irreversible thermodynamics is considered, according to which the entropy density is a function of the internal energy, the specific volume, and their material time derivatives. On the basis of this postulate, entropy balance equations and phenomenological equations are obtained, which directly lead to the Jeffreys type constitutive equations

BWR NSSS design basis documentation

International Nuclear Information System (INIS)

Vij, R.S.; Bates, R.E.

2004-01-01

programs that GE has participated in and describes the different options and approaches that have been used by various utilities in their design basis programs. Some of these variations deal with the scope and depth of coverage of the information, while others are related to the process (how the work is done). Both of these topics can have a significant effect on the program cost. Some insight into these effects is provided. The final section of the paper presents a set of lessons learned and a recommendation for an optimum approach to a design basis information program. The lessons learned reflect the knowledge that GE has gained by participating in design basis programs with nineteen domestic and international BWR owner/operators. The optimum approach described in this paper is GE's attempt to define a set of information and a work process for a utility/GE NSSS Design Basis Information program that will maximize the cost effectiveness of the program for the utility. (author)

Extended Cognitive System and Epistemic Subject

Directory of Open Access Journals (Sweden)

Trybulec Barbara

2015-03-01

Full Text Available The concept of an extended cognitive system is central to contemporary studies of cognition. In the paper I analyze the place of the epistemic subject within the extended cognitive system. Is it extended as well? In answering this question I focus on the differences between the first and the second wave of arguments for the extended mind thesis. I argue that the position of Cognitive Integration represented by Richard Menary is much more intuitive and fruitful in analyses of cognition and knowledge than the early argument formulated by Andy Clark and David Chalmers. Cognitive Integration is compatible with virtue epistemology of John Greco’s agent reliabilism. The epistemic subject is constituted by its cognitive character composed of an integrated set of cognitive abilities and processes. Some of these processes are extended, they are a manipulation of external informational structures and, as such, they constitute epistemic practices. Epistemic practices are normative; to conduct them correctly the epistemic subject needs to obey epistemic norms embedded in the cultural context. The epistemic subject is not extended because of the casual coupling with external informational artifacts which extend his mind from inside the head and into the world. Rather, cognitive practices constitute the subject’s mind, they transform his cognitive abilities, and this is what makes the mind and epistemic subject “extended”.

What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O)n (n = 1-10)

Czech Academy of Sciences Publication Activity Database

Li, F.; Wang, L.; Zhao, J.; Xie, J. R. H.; Riley, Kevin Eugene; Chen, Z.

2011-01-01

Roč. 130, 2/3 (2011), s. 341-352 ISSN 1432-881X Institutional research plan: CEZ:AV0Z40550506 Keywords : water cluster * density functional theory * MP2 . CCSD(T) * basis set * relative energies Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.162, year: 2011

Sensor-based activity recognition using extended belief rule-based inference methodology.

Science.gov (United States)

Calzada, A; Liu, J; Nugent, C D; Wang, H; Martinez, L

2014-01-01

The recently developed extended belief rule-based inference methodology (RIMER+) recognizes the need of modeling different types of information and uncertainty that usually coexist in real environments. A home setting with sensors located in different rooms and on different appliances can be considered as a particularly relevant example of such an environment, which brings a range of challenges for sensor-based activity recognition. Although RIMER+ has been designed as a generic decision model that could be applied in a wide range of situations, this paper discusses how this methodology can be adapted to recognize human activities using binary sensors within smart environments. The evaluation of RIMER+ against other state-of-the-art classifiers in terms of accuracy, efficiency and applicability was found to be significantly relevant, specially in situations of input data incompleteness, and it demonstrates the potential of this methodology and underpins the basis to develop further research on the topic.

Empirical projection-based basis-component decomposition method

Science.gov (United States)

Brendel, Bernhard; Roessl, Ewald; Schlomka, Jens-Peter; Proksa, Roland

2009-02-01

Advances in the development of semiconductor based, photon-counting x-ray detectors stimulate research in the domain of energy-resolving pre-clinical and clinical computed tomography (CT). For counting detectors acquiring x-ray attenuation in at least three different energy windows, an extended basis component decomposition can be performed in which in addition to the conventional approach of Alvarez and Macovski a third basis component is introduced, e.g., a gadolinium based CT contrast material. After the decomposition of the measured projection data into the basis component projections, conventional filtered-backprojection reconstruction is performed to obtain the basis-component images. In recent work, this basis component decomposition was obtained by maximizing the likelihood-function of the measurements. This procedure is time consuming and often unstable for excessively noisy data or low intrinsic energy resolution of the detector. Therefore, alternative procedures are of interest. Here, we introduce a generalization of the idea of empirical dual-energy processing published by Stenner et al. to multi-energy, photon-counting CT raw data. Instead of working in the image-domain, we use prior spectral knowledge about the acquisition system (tube spectra, bin sensitivities) to parameterize the line-integrals of the basis component decomposition directly in the projection domain. We compare this empirical approach with the maximum-likelihood (ML) approach considering image noise and image bias (artifacts) and see that only moderate noise increase is to be expected for small bias in the empirical approach. Given the drastic reduction of pre-processing time, the empirical approach is considered a viable alternative to the ML approach.

Extended Testability Analysis Tool

Science.gov (United States)

Melcher, Kevin; Maul, William A.; Fulton, Christopher

2012-01-01

The Extended Testability Analysis (ETA) Tool is a software application that supports fault management (FM) by performing testability analyses on the fault propagation model of a given system. Fault management includes the prevention of faults through robust design margins and quality assurance methods, or the mitigation of system failures. Fault management requires an understanding of the system design and operation, potential failure mechanisms within the system, and the propagation of those potential failures through the system. The purpose of the ETA Tool software is to process the testability analysis results from a commercial software program called TEAMS Designer in order to provide a detailed set of diagnostic assessment reports. The ETA Tool is a command-line process with several user-selectable report output options. The ETA Tool also extends the COTS testability analysis and enables variation studies with sensor sensitivity impacts on system diagnostics and component isolation using a single testability output. The ETA Tool can also provide extended analyses from a single set of testability output files. The following analysis reports are available to the user: (1) the Detectability Report provides a breakdown of how each tested failure mode was detected, (2) the Test Utilization Report identifies all the failure modes that each test detects, (3) the Failure Mode Isolation Report demonstrates the system s ability to discriminate between failure modes, (4) the Component Isolation Report demonstrates the system s ability to discriminate between failure modes relative to the components containing the failure modes, (5) the Sensor Sensor Sensitivity Analysis Report shows the diagnostic impact due to loss of sensor information, and (6) the Effect Mapping Report identifies failure modes that result in specified system-level effects.

Novel gene sets improve set-level classification of prokaryotic gene expression data.

Science.gov (United States)

Holec, Matěj; Kuželka, Ondřej; Železný, Filip

2015-10-28

Set-level classification of gene expression data has received significant attention recently. In this setting, high-dimensional vectors of features corresponding to genes are converted into lower-dimensional vectors of features corresponding to biologically interpretable gene sets. The dimensionality reduction brings the promise of a decreased risk of overfitting, potentially resulting in improved accuracy of the learned classifiers. However, recent empirical research has not confirmed this expectation. Here we hypothesize that the reported unfavorable classification results in the set-level framework were due to the adoption of unsuitable gene sets defined typically on the basis of the Gene ontology and the KEGG database of metabolic networks. We explore an alternative approach to defining gene sets, based on regulatory interactions, which we expect to collect genes with more correlated expression. We hypothesize that such more correlated gene sets will enable to learn more accurate classifiers. We define two families of gene sets using information on regulatory interactions, and evaluate them on phenotype-classification tasks using public prokaryotic gene expression data sets. From each of the two gene-set families, we first select the best-performing subtype. The two selected subtypes are then evaluated on independent (testing) data sets against state-of-the-art gene sets and against the conventional gene-level approach. The novel gene sets are indeed more correlated than the conventional ones, and lead to significantly more accurate classifiers. The novel gene sets are indeed more correlated than the conventional ones, and lead to significantly more accurate classifiers. Novel gene sets defined on the basis of regulatory interactions improve set-level classification of gene expression data. The experimental scripts and other material needed to reproduce the experiments are available at http://ida.felk.cvut.cz/novelgenesets.tar.gz.

Typed Sets as a Basis for Object-Oriented Database Schemas

NARCIS (Netherlands)

Balsters, H.; de By, R.A.; Zicari, R.

The object-oriented data model TM is a language that is based on the formal theory of FM, a typed language with object-oriented features such as attributes and methods in the presence of subtyping. The general (typed) set constructs of FM allow one to deal with (database) constraints in TM. The

Design of cognitive engine for cognitive radio based on the rough sets and radial basis function neural network

Science.gov (United States)

Yang, Yanchao; Jiang, Hong; Liu, Congbin; Lan, Zhongli

2013-03-01

Cognitive radio (CR) is an intelligent wireless communication system which can dynamically adjust the parameters to improve system performance depending on the environmental change and quality of service. The core technology for CR is the design of cognitive engine, which introduces reasoning and learning methods in the field of artificial intelligence, to achieve the perception, adaptation and learning capability. Considering the dynamical wireless environment and demands, this paper proposes a design of cognitive engine based on the rough sets (RS) and radial basis function neural network (RBF_NN). The method uses experienced knowledge and environment information processed by RS module to train the RBF_NN, and then the learning model is used to reconfigure communication parameters to allocate resources rationally and improve system performance. After training learning model, the performance is evaluated according to two benchmark functions. The simulation results demonstrate the effectiveness of the model and the proposed cognitive engine can effectively achieve the goal of learning and reconfiguration in cognitive radio.

Manipulating affective state using extended picture presentations.

Science.gov (United States)

Sutton, S K; Davidson, R J; Donzella, B; Irwin, W; Dottl, D A

1997-03-01

Separate, extended series of positive, negative, and neutral pictures were presented to 24 (12 men, 12 women) undergraduates. Each series was presented on a different day, with full counterbalancing of presentation orders. Affective state was measured using (a) orbicularis oculi activity in response to acoustic startle probes during picture presentation, (b) corrugator supercilii activity between and during picture presentation, and (c) changes in self-reports of positive and negative affect. Participants exhibited larger eyeblink reflex magnitudes when viewing negative than when viewing positive pictures. Corrugator activity was also greater during the negative than during the positive picture set, during both picture presentation and the period between pictures. Self-reports of negative affect increased in response to the negative picture set, and self-reports of positive affect were greatest following the positive picture set. These findings suggest that extended picture presentation is an effective method of manipulating affective state and further highlight the utility of startle probe and facial electromyographic measures in providing on-line readouts of affective state.

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

Science.gov (United States)

Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo

2014-01-01

Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets. PMID:24526929

An historical and geographic data set on the distribution of macroinvertebrates in Italian mountain lakes

Directory of Open Access Journals (Sweden)

Angela Boggero

2017-11-01

Full Text Available Macroinvertebrates play a key role in freshwater food webs, acting as major links between organic matter resources, primary consumers (such as bacteria, and secondary consumers (e.g.fish, amphibians, birds, and reptiles. In this paper we present a data set encompassing all geographic and historical data available on macroinvertebrates of the Italian mountain lakes from 1902 to 2016. The data set, divided per Italian mountain range (Alps and Apennines and administrative region, covers more than a century of studies of many foreign and Italian scientists. The data set includes 2372 records and shows macroinvertebrate occurrence data in 176 Alpine and in 13 Apennine lakes, of which 178 of natural origin, 5 reservoirs, and 6 artificially extended. The data set lists 605 taxa, updated on the basis of their current taxonomic position. Only 353 taxa are identified at species level, highlighting the still poorly investigated biodiversity of Italian mountain lake macroinvertebrates. Since they function as key elements to characterize lake ecological status, our data set emphasizes the huge taxonomic effort that still has to be undertaken to fully characterize these ecosystems. The data set is available in csv (comma-separated values format.

Closed fringe demodulation using phase decomposition by Fourier basis functions.

Science.gov (United States)

Kulkarni, Rishikesh; Rastogi, Pramod

2016-06-01

We report a new technique for the demodulation of a closed fringe pattern by representing the phase as a weighted linear combination of a certain number of linearly independent Fourier basis functions in a given row/column at a time. A state space model is developed with the weights of the basis functions as the elements of the state vector. The iterative extended Kalman filter is effectively utilized for the robust estimation of the weights. A coarse estimate of the fringe density based on the fringe frequency map is used to determine the initial row/column to start with and subsequently the optimal number of basis functions. The performance of the proposed method is evaluated with several noisy fringe patterns. Experimental results are also reported to support the practical applicability of the proposed method.

3D GIS spatial operation based on extended Euler operators

Science.gov (United States)

Xu, Hongbo; Lu, Guonian; Sheng, Yehua; Zhou, Liangchen; Guo, Fei; Shang, Zuoyan; Wang, Jing

2008-10-01

The implementation of 3 dimensions spatial operations, based on certain data structure, has a lack of universality and is not able to treat with non-manifold cases, at present. ISO/DIS 19107 standard just presents the definition of Boolean operators and set operators for topological relationship query, and OGC GeoXACML gives formal definitions for several set functions without implementation detail. Aiming at these problems, based mathematical foundation on cell complex theory, supported by non-manifold data structure and using relevant research in the field of non-manifold geometry modeling for reference, firstly, this paper according to non-manifold Euler-Poincaré formula constructs 6 extended Euler operators and inverse operators to carry out creating, updating and deleting 3D spatial elements, as well as several pairs of supplementary Euler operators to convenient for implementing advanced functions. Secondly, we change topological element operation sequence of Boolean operation and set operation as well as set functions defined in GeoXACML into combination of extended Euler operators, which separates the upper functions and lower data structure. Lastly, we develop underground 3D GIS prototype system, in which practicability and credibility of extended Euler operators faced to 3D GIS presented by this paper are validated.

Expressing clinical data sets with openEHR archetypes: a solid basis for ubiquitous computing.

Science.gov (United States)

Garde, Sebastian; Hovenga, Evelyn; Buck, Jasmin; Knaup, Petra

2007-12-01

The purpose of this paper is to analyse the feasibility and usefulness of expressing clinical data sets (CDSs) as openEHR archetypes. For this, we present an approach to transform CDS into archetypes, and outline typical problems with CDS and analyse whether some of these problems can be overcome by the use of archetypes. Literature review and analysis of a selection of existing Australian, German, other European and international CDSs; transfer of a CDS for Paediatric Oncology into openEHR archetypes; implementation of CDSs in application systems. To explore the feasibility of expressing CDS as archetypes an approach to transform existing CDSs into archetypes is presented in this paper. In case of the Paediatric Oncology CDS (which consists of 260 data items) this lead to the definition of 48 openEHR archetypes. To analyse the usefulness of expressing CDS as archetypes, we identified nine problems with CDS that currently remain unsolved without a common model underpinning the CDS. Typical problems include incompatible basic data types and overlapping and incompatible definitions of clinical content. A solution to most of these problems based on openEHR archetypes is motivated. With regard to integrity constraints, further research is required. While openEHR cannot overcome all barriers to Ubiquitous Computing, it can provide the common basis for ubiquitous presence of meaningful and computer-processable knowledge and information, which we believe is a basic requirement for Ubiquitous Computing. Expressing CDSs as openEHR archetypes is feasible and advantageous as it fosters semantic interoperability, supports ubiquitous computing, and helps to develop archetypes that are arguably of better quality than the original CDS.

Probing community nurses' professional basis

DEFF Research Database (Denmark)

Schaarup, Clara; Pape-Haugaard, Louise; Jensen, Merete Hartun

2017-01-01

Complicated and long-lasting wound care of diabetic foot ulcers are moving from specialists in wound care at hospitals towards community nurses without specialist diabetic foot ulcer wound care knowledge. The aim of the study is to elucidate community nurses' professional basis for treating...... diabetic foot ulcers. A situational case study design was adopted in an archetypical Danish community nursing setting. Experience is a crucial component in the community nurses' professional basis for treating diabetic foot ulcers. Peer-to-peer training is the prevailing way to learn about diabetic foot...... ulcer, however, this contributes to the risk of low evidence-based practice. Finally, a frequent behaviour among the community nurses is to consult colleagues before treating the diabetic foot ulcers....

Defense-in-depth approach against a beyond design basis event

Energy Technology Data Exchange (ETDEWEB)

Hoang, H., E-mail: Hoa.hoang@ge.com [GE Hitachi Nuclear Energy, 1989 Little Orchard St., 95125 San Jose, California (United States)

2013-10-15

The US industry, with the approval of the Nuclear Regulatory Commission, is promoting an approach to add diverse and flexible mitigation strategies, or Flex, that will increase the defense-in-depth capability for the nuclear power plants in the event of beyond design basis event, such as at the Fukushima Dai-ichi station. The objective of Flex is to establish and indefinite coping capability to prevent damage to the fuel in the core and spent fuel pool, and to maintain the containment function by utilizing installed equipment, on-site portable equipment and pre-staged off-site resources. This capability will address both an extended loss of all Ac power and a loss of ultimate heat sink which could arise following a design basis event with additional failures, and conditions from a beyond design basis event. (author)

Defense-in-depth approach against a beyond design basis event

International Nuclear Information System (INIS)

Hoang, H.

2013-10-01

The US industry, with the approval of the Nuclear Regulatory Commission, is promoting an approach to add diverse and flexible mitigation strategies, or Flex, that will increase the defense-in-depth capability for the nuclear power plants in the event of beyond design basis event, such as at the Fukushima Dai-ichi station. The objective of Flex is to establish and indefinite coping capability to prevent damage to the fuel in the core and spent fuel pool, and to maintain the containment function by utilizing installed equipment, on-site portable equipment and pre-staged off-site resources. This capability will address both an extended loss of all Ac power and a loss of ultimate heat sink which could arise following a design basis event with additional failures, and conditions from a beyond design basis event. (author)

The basis property of eigenfunctions in the problem of a nonhomogeneous damped string

Directory of Open Access Journals (Sweden)

Łukasz Rzepnicki

2017-01-01

Full Text Available The equation which describes the small vibrations of a nonhomogeneous damped string can be rewritten as an abstract Cauchy problem for the densely defined closed operator \\(i A\\. We prove that the set of root vectors of the operator \\(A\\ forms a basis of subspaces in a certain Hilbert space \\(H\\. Furthermore, we give the rate of convergence for the decomposition with respect to this basis. In the second main result we show that with additional assumptions the set of root vectors of the operator \\(A\\ is a Riesz basis for \\(H\\.

Implementation of extended Kalman filter-based simultaneous ...

Indian Academy of Sciences (India)

Manigandan Nagarajan Santhanakrishnan

2017-07-03

Jul 3, 2017 ... challenging as the associated system state and covariance matrices along with ... operating speed in a real-time scenario. ... significant contribution in the field of disaster management, ... proper data association between two sets of features taken ..... extending financial and infrastructural support (Project.

Extended quantum mechanics

International Nuclear Information System (INIS)

Pavel Bona

2000-01-01

The work can be considered as an essay on mathematical and conceptual structure of nonrelativistic quantum mechanics which is related here to some other (more general, but also to more special and 'approximative') theories. Quantum mechanics is here primarily reformulated in an equivalent form of a Poisson system on the phase space consisting of density matrices, where the 'observables', as well as 'symmetry generators' are represented by a specific type of real valued (densely defined) functions, namely the usual quantum expectations of corresponding selfjoint operators. It is shown in this paper that inclusion of additional ('nonlinear') symmetry generators (i. e. 'Hamiltonians') into this reformulation of (linear) quantum mechanics leads to a considerable extension of the theory: two kinds of quantum 'mixed states' should be distinguished, and operator - valued functions of density matrices should be used in the role of 'nonlinear observables'. A general framework for physical theories is obtained in this way: By different choices of the sets of 'nonlinear observables' we obtain, as special cases, e.g. classical mechanics on homogeneous spaces of kinematical symmetry groups, standard (linear) quantum mechanics, or nonlinear extensions of quantum mechanics; also various 'quasiclassical approximations' to quantum mechanics are all sub theories of the presented extension of quantum mechanics - a version of the extended quantum mechanics. A general interpretation scheme of extended quantum mechanics extending the usual statistical interpretation of quantum mechanics is also proposed. Eventually, extended quantum mechanics is shown to be (included into) a C * -algebraic (hence linear) quantum theory. Mathematical formulation of these theories is presented. The presentation includes an analysis of problems connected with differentiation on infinite-dimensional manifolds, as well as a solution of some problems connected with the work with only densely defined unbounded

Theta-Generalized closed sets in fuzzy topological spaces

International Nuclear Information System (INIS)

El-Shafei, M.E.; Zakari, A.

2006-01-01

In this paper we introduce the concepts of theta-generalized closed fuzzy sets and generalized fuzzy sets in topological spaces. Furthermore, generalized fuzzy sets are extended to theta-generalized fuzzy sets. Also, we introduce the concepts of fuzzy theta-generalized continuous and fuzzy theta-generalized irresolute mappings. (author)

A Semantics of Object-Oriented Sets

NARCIS (Netherlands)

Balsters, H.; de Vreeze, C.C.; de Vreeze, C.C.

An account is given of extending the well-known object-oriented type system of Luca Cardelli with set constructs and logical formalism. The system is based on typed &lgr;-notation, employing a subtyping relation and a powertype construct. Sets in this system are value expressions and are typed as

[Therapeutic effects of venlafaxine extended release for patients with depressive and anxiety disorders in the German outpatient setting - results of 2 observational studies including 8500 patients].

Science.gov (United States)

Anghelescu, I-G; Dierkes, W; Volz, H-P; Loeschmann, P-A; Schmitt, A B

2009-11-01

The therapeutic effects of venlafaxine extended release have been investigated by two prospective observational studies including 8506 patients in the outpatient setting of office based general practitioners and specialists. The efficacy has been documented by the Clinical Global Impression (CGI) scale and by the Hamilton depression (HAMD-21) scale. The tolerability has been assessed by the documentation of adverse events. About (2/3) of the patients were treated because of depression and about (1/3) mainly because of anxiety disorder. The patients of specialists did receive higher dosages and were more severely affected. The response rate on the CGI scale was 87.4 for the patients of general practitioners and 74.2 % for the patients of specialists. The results of the HAMD-21 scale, which has been used by specialists, showed a response rate of 71.8 and a remission rate of 56.3 %. These positive effects could be demonstrated even for the more severely and chronically affected patients. The incidence of adverse events was low in both studies and comparable to the tolerability profile of randomized studies. Importantly, the good tolerability profile was similar even for patients with concomitant cardiovascular disease. In conclusion, these results confirm the efficacy and good tolerability of venlafaxine extended release in the outpatient setting in Germany. Georg Thieme Verlag KG Stuttgart, New York.

Authorization basis requirements comparison report

Energy Technology Data Exchange (ETDEWEB)

Brantley, W.M.

1997-08-18

The TWRS Authorization Basis (AB) consists of a set of documents identified by TWRS management with the concurrence of DOE-RL. Upon implementation of the TWRS Basis for Interim Operation (BIO) and Technical Safety Requirements (TSRs), the AB list will be revised to include the BIO and TSRs. Some documents that currently form part of the AB will be removed from the list. This SD identifies each - requirement from those documents, and recommends a disposition for each to ensure that necessary requirements are retained when the AB is revised to incorporate the BIO and TSRs. This SD also identifies documents that will remain part of the AB after the BIO and TSRs are implemented. This document does not change the AB, but provides guidance for the preparation of change documentation.

Authorization basis requirements comparison report

International Nuclear Information System (INIS)

Brantley, W.M.

1997-01-01

The TWRS Authorization Basis (AB) consists of a set of documents identified by TWRS management with the concurrence of DOE-RL. Upon implementation of the TWRS Basis for Interim Operation (BIO) and Technical Safety Requirements (TSRs), the AB list will be revised to include the BIO and TSRs. Some documents that currently form part of the AB will be removed from the list. This SD identifies each - requirement from those documents, and recommends a disposition for each to ensure that necessary requirements are retained when the AB is revised to incorporate the BIO and TSRs. This SD also identifies documents that will remain part of the AB after the BIO and TSRs are implemented. This document does not change the AB, but provides guidance for the preparation of change documentation

TreeBASIS Feature Descriptor and Its Hardware Implementation

Directory of Open Access Journals (Sweden)

Spencer Fowers

2014-01-01

Full Text Available This paper presents a novel feature descriptor called TreeBASIS that provides improvements in descriptor size, computation time, matching speed, and accuracy. This new descriptor uses a binary vocabulary tree that is computed using basis dictionary images and a test set of feature region images. To facilitate real-time implementation, a feature region image is binary quantized and the resulting quantized vector is passed into the BASIS vocabulary tree. A Hamming distance is then computed between the feature region image and the effectively descriptive basis dictionary image at a node to determine the branch taken and the path the feature region image takes is saved as a descriptor. The TreeBASIS feature descriptor is an excellent candidate for hardware implementation because of its reduced descriptor size and the fact that descriptors can be created and features matched without the use of floating point operations. The TreeBASIS descriptor is more computationally and space efficient than other descriptors such as BASIS, SIFT, and SURF. Moreover, it can be computed entirely in hardware without the support of a CPU for additional software-based computations. Experimental results and a hardware implementation show that the TreeBASIS descriptor compares well with other descriptors for frame-to-frame homography computation while requiring fewer hardware resources.

Assessment of WWER fuel condition in design basis accident

International Nuclear Information System (INIS)

Bibilashvili, Yu.; Sokolov, N.; Andreeva-Andrievskaya, L.; Vlasov, Yu.; Nechaeva, O.; Salatov, A.

1994-01-01

The fuel behaviour in design basis accidents is assessed by means of the verified code RAPTA-5. The code uses a set of high temperature physico-chemical properties of the fuel components as determined for commercially produced materials, fuel rod simulators and fuel rod bundles. The WWER fuel criteria available in Russia for design basis accidents do not generally differ from the similar criteria adopted for PWR's. 12 figs., 11 refs

Multiple-scattering theory with a truncated basis set

International Nuclear Information System (INIS)

Zhang, X.; Butler, W.H.

1992-01-01

Multiple-scattering theory (MST) is an extremely efficient technique for calculating the electronic structure of an assembly of atoms. The wave function in MST is expanded in terms of spherical waves centered on each atom and indexed by their orbital and azimuthal quantum numbers, l and m. The secular equation which determines the characteristic energies can be truncated at a value of the orbital angular momentum l max , for which the higher angular momentum phase shifts, δ l (l>l max ), are sufficiently small. Generally, the wave-function coefficients which are calculated from the secular equation are also truncated at l max . Here we point out that this truncation of the wave function is not necessary and is in fact inconsistent with the truncation of the secular equation. A consistent procedure is described in which the states with higher orbital angular momenta are retained but with their phase shifts set to zero. We show that this treatment gives smooth, continuous, and correctly normalized wave functions and that the total charge density calculated from the corresponding Green function agrees with the Lloyd formula result. We also show that this augmented wave function can be written as a linear combination of Andersen's muffin-tin orbitals in the case of muffin-tin potentials, and can be used to generalize the muffin-tin orbital idea to full-cell potentals

Algorithmic transformation of multi-loop master integrals to a canonical basis with CANONICA

Science.gov (United States)

Meyer, Christoph

2018-01-01

The integration of differential equations of Feynman integrals can be greatly facilitated by using a canonical basis. This paper presents the Mathematica package CANONICA, which implements a recently developed algorithm to automatize the transformation to a canonical basis. This represents the first publicly available implementation suitable for differential equations depending on multiple scales. In addition to the presentation of the package, this paper extends the description of some aspects of the algorithm, including a proof of the uniqueness of canonical forms up to constant transformations.

Cosine and sine operators related to orthogonal polynomial sets on the interval [-1, 1

International Nuclear Information System (INIS)

Appl, Thomas; Schiller, Diethard H

2005-01-01

The quantization of phase is still an open problem. In the approach of Susskind and Glogower, the so-called cosine and sine operators play a fundamental role. Their eigenstates in the Fock representation are related to the Chebyshev polynomials of the second kind. Here we introduce more general cosine and sine operators whose eigenfunctions in the Fock basis are related in a similar way to arbitrary orthogonal polynomial sets on the interval [-1, 1]. To each polynomial set defined in terms of a weight function there corresponds a pair of cosine and sine operators. Depending on the symmetry of the weight function, we distinguish generalized or extended operators. Their eigenstates are used to define cosine and sine representations and probability distributions. We also consider the arccosine and arcsine operators and use their eigenstates to define cosine-phase and sine-phase distributions, respectively. Specific, numerical and graphical results are given for the classical orthogonal polynomials and for particular Fock and coherent states

Physics Mining of Multi-Source Data Sets

Science.gov (United States)

Helly, John; Karimabadi, Homa; Sipes, Tamara

2012-01-01

Powerful new parallel data mining algorithms can produce diagnostic and prognostic numerical models and analyses from observational data. These techniques yield higher-resolution measures than ever before of environmental parameters by fusing synoptic imagery and time-series measurements. These techniques are general and relevant to observational data, including raster, vector, and scalar, and can be applied in all Earth- and environmental science domains. Because they can be highly automated and are parallel, they scale to large spatial domains and are well suited to change and gap detection. This makes it possible to analyze spatial and temporal gaps in information, and facilitates within-mission replanning to optimize the allocation of observational resources. The basis of the innovation is the extension of a recently developed set of algorithms packaged into MineTool to multi-variate time-series data. MineTool is unique in that it automates the various steps of the data mining process, thus making it amenable to autonomous analysis of large data sets. Unlike techniques such as Artificial Neural Nets, which yield a blackbox solution, MineTool's outcome is always an analytical model in parametric form that expresses the output in terms of the input variables. This has the advantage that the derived equation can then be used to gain insight into the physical relevance and relative importance of the parameters and coefficients in the model. This is referred to as physics-mining of data. The capabilities of MineTool are extended to include both supervised and unsupervised algorithms, handle multi-type data sets, and parallelize it.

Doubly stochastic radial basis function methods

Science.gov (United States)

Yang, Fenglian; Yan, Liang; Ling, Leevan

2018-06-01

We propose a doubly stochastic radial basis function (DSRBF) method for function recoveries. Instead of a constant, we treat the RBF shape parameters as stochastic variables whose distribution were determined by a stochastic leave-one-out cross validation (LOOCV) estimation. A careful operation count is provided in order to determine the ranges of all the parameters in our methods. The overhead cost for setting up the proposed DSRBF method is O (n2) for function recovery problems with n basis. Numerical experiments confirm that the proposed method not only outperforms constant shape parameter formulation (in terms of accuracy with comparable computational cost) but also the optimal LOOCV formulation (in terms of both accuracy and computational cost).

Minimal set of auxiliary fields and S-matrix for extended supergravity

Energy Technology Data Exchange (ETDEWEB)

Fradkin, E S; Vasiliev, M A [Physical Lebedev Institute - Moscow

1979-05-19

Minimal set of auxiliary fields for linearized SO(2) supergravity and one-parameter extension of the minimal auxiliary fields in the SO(1) supergravity are constructed. The expression for the S-matrix in SO(2) supergravity are given.

Extended working hours: Impacts on workers

Science.gov (United States)

D. Mitchell; T. Gallagher

2010-01-01

Some logging business owners are trying to manage their equipment assets by increasing the scheduled machine hours. The intent is to maximize the total tons produced by a set of equipment. This practice is referred to as multi-shifting, double-shifting, or extended working hours. One area often overlooked is the impact that working non-traditional hours can have on...

The Biological Basis of Learning and Individuality.

Science.gov (United States)

Kandel, Eric R.; Hawkins, Robert D.

1992-01-01

Describes the biological basis of learning and individuality. Presents an overview of recent discoveries that suggest learning engages a simple set of rules that modify the strength of connection between neurons in the brain. The changes are cited as playing an important role in making each individual unique. (MCO)

Generalization of some hidden subgroup algorithms for input sets of arbitrary size

Science.gov (United States)

Poslu, Damla; Say, A. C. Cem

2006-05-01

We consider the problem of generalizing some quantum algorithms so that they will work on input domains whose cardinalities are not necessarily powers of two. When analyzing the algorithms we assume that generating superpositions of arbitrary subsets of basis states whose cardinalities are not necessarily powers of two perfectly is possible. We have taken Ballhysa's model as a template and have extended it to Chi, Kim and Lee's generalizations of the Deutsch-Jozsa algorithm and to Simon's algorithm. With perfectly equal superpositions of input sets of arbitrary size, Chi, Kim and Lee's generalized Deutsch-Jozsa algorithms, both for evenly-distributed and evenly-balanced functions, worked with one-sided error property. For Simon's algorithm the success probability of the generalized algorithm is the same as that of the original for input sets of arbitrary cardinalities with equiprobable superpositions, since the property that the measured strings are all those which have dot product zero with the string we search, for the case where the function is 2-to-1, is not lost.

Assessment of WWER fuel condition in design basis accident

Energy Technology Data Exchange (ETDEWEB)

Bibilashvili, Yu; Sokolov, N; Andreeva-Andrievskaya, L; Vlasov, Yu; Nechaeva, O; Salatov, A [Vsesoyuznyj Nauchno-Issledovatel` skij Inst. Neorganicheskikh Materialov, Moscow (Russian Federation)

1994-12-31

The fuel behaviour in design basis accidents is assessed by means of the verified code RAPTA-5. The code uses a set of high temperature physico-chemical properties of the fuel components as determined for commercially produced materials, fuel rod simulators and fuel rod bundles. The WWER fuel criteria available in Russia for design basis accidents do not generally differ from the similar criteria adopted for PWR`s. 12 figs., 11 refs.

Extending the Regular Curriculum through Creative Problem Solving.

Science.gov (United States)

Bohan, Harry; Bohan, Susan

1993-01-01

Uses ancient Egyptian numeration system in a new setting to extend the concepts of base, place value, and correspondence. Discusses similarities and differences between the Egyptian and decimal systems. Students are asked to propose changes to make the Egyptian system easier. (LDR)

Symmetry Adapted Basis Sets

DEFF Research Database (Denmark)

Avery, John Scales; Rettrup, Sten; Avery, James Emil

automatically with computer techniques. The method has a wide range of applicability, and can be used to solve difficult eigenvalue problems in a number of fields. The book is of special interest to quantum theorists, computer scientists, computational chemists and applied mathematicians....

Mechanical Design of Odin, an Extendable Heterogeneous Deformable Modular Robot

DEFF Research Database (Denmark)

Lyder, Andreas; Garcia, Ricardo Franco Mendoza; Støy, Kasper

2008-01-01

Highly sophisticated animals consist of a set of heterogenous modules decided by nature so that they can survive in a complex environment. In this paper we present a new modular robot inspired by biology called Odin. The Odin robot is based on a deformable lattice and consists of an extendable se...... of heterogeneous modules. We present the design and implementation of a cubic closed-packed (CCP) joint module, a telescoping link, and a flexible connection mechanism. The developed robot is highly versatile and opens up for a wide range of new research in modular robotics.......Highly sophisticated animals consist of a set of heterogenous modules decided by nature so that they can survive in a complex environment. In this paper we present a new modular robot inspired by biology called Odin. The Odin robot is based on a deformable lattice and consists of an extendable set...

Practical formulation of the extended Wick's theorem and the Onishi formula

International Nuclear Information System (INIS)

Robledo, L.M.

1994-01-01

The extended Wick's theorem for fermion operators, which is used to compute matrix elements of an arbitrary operator between two different quasiparticle vacuums, is reformulated to deal with quasiparticle vacuums expanded in a finite single particle basis not closed under the canonical transformation relating them. A new expression for the overlap of those quasiparticle vacuums is also given

Migration and the Wage-Settings Curve

DEFF Research Database (Denmark)

Brücker, Herbert; Jahn, Elke

Germany on basis of a wage-setting curve. The wage-setting curve relies on the assumption that wages respond to a hange in the unemployment rate, albeit imperfectly. This allows one to derive the wage and employment effects of migration simultaneously in a general equilibrium framework. Using...

Abstract sets and finite ordinals an introduction to the study of set theory

CERN Document Server

Keene, G B

2007-01-01

This text unites the logical and philosophical aspects of set theory in a manner intelligible both to mathematicians without training in formal logic and to logicians without a mathematical background. It combines an elementary level of treatment with the highest possible degree of logical rigor and precision.Starting with an explanation of all the basic logical terms and related operations, the text progresses through a stage-by-stage elaboration that proves the fundamental theorems of finite sets. It focuses on the Bernays theory of finite classes and finite sets, exploring the system's basi

WIMS-IJSO - An extended version of the WIMS group constant library

International Nuclear Information System (INIS)

Trkov, A.; Perdan, A.

1982-11-01

WIMS-IJSO is a preliminary extended version of the WIMS library as supplied with the CDC version of the S-WIMS-code. It is a result of the feasibility study of the possibility to update and extend the WIMS library. In the course of its preparation valuable experience was gained in understanding the definitions, the conventions and the structure of the WIMS library. This experience will be used in the preparation of an extended WIMS library for some materials from carefully chosen evaluated data. The library as supplied with the WIMS-D4 package will be used as the basis. The materials added to the library had been tested in reactor calculations and their performance was found to be satisfactory. The aim of releasing the preliminary version of the WIMS library is to allow different users to apply the data to various problems

Symmetry-Adapted Ro-vibrational Basis Functions for Variational Nuclear Motion Calculations: TROVE Approach.

Science.gov (United States)

Yurchenko, Sergei N; Yachmenev, Andrey; Ovsyannikov, Roman I

2017-09-12

We present a general, numerically motivated approach to the construction of symmetry-adapted basis functions for solving ro-vibrational Schrödinger equations. The approach is based on the property of the Hamiltonian operator to commute with the complete set of symmetry operators and, hence, to reflect the symmetry of the system. The symmetry-adapted ro-vibrational basis set is constructed numerically by solving a set of reduced vibrational eigenvalue problems. In order to assign the irreducible representations associated with these eigenfunctions, their symmetry properties are probed on a grid of molecular geometries with the corresponding symmetry operations. The transformation matrices are reconstructed by solving overdetermined systems of linear equations related to the transformation properties of the corresponding wave functions on the grid. Our method is implemented in the variational approach TROVE and has been successfully applied to many problems covering the most important molecular symmetry groups. Several examples are used to illustrate the procedure, which can be easily applied to different types of coordinates, basis sets, and molecular systems.

Extending the Peak Bandwidth of Parameters for Softmax Selection in Reinforcement Learning.

Science.gov (United States)

Iwata, Kazunori

2016-05-11

Softmax selection is one of the most popular methods for action selection in reinforcement learning. Although various recently proposed methods may be more effective with full parameter tuning, implementing a complicated method that requires the tuning of many parameters can be difficult. Thus, softmax selection is still worth revisiting, considering the cost savings of its implementation and tuning. In fact, this method works adequately in practice with only one parameter appropriately set for the environment. The aim of this paper is to improve the variable setting of this method to extend the bandwidth of good parameters, thereby reducing the cost of implementation and parameter tuning. To achieve this, we take advantage of the asymptotic equipartition property in a Markov decision process to extend the peak bandwidth of softmax selection. Using a variety of episodic tasks, we show that our setting is effective in extending the bandwidth and that it yields a better policy in terms of stability. The bandwidth is quantitatively assessed in a series of statistical tests.

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

International Nuclear Information System (INIS)

Lin Lin; Lu Jianfeng; Ying Lexing; Weinan, E

2012-01-01

Kohn–Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn–Sham Hamiltonian generally results in a large number of basis functions per atom in order to resolve the rapid oscillations of the Kohn–Sham orbitals around the nuclei. Previous attempts to reduce the number of basis functions per atom include the usage of atomic orbitals and similar objects, but the atomic orbitals generally require fine tuning in order to reach high accuracy. We present a novel discretization scheme that adaptively and systematically builds the rapid oscillations of the Kohn–Sham orbitals around the nuclei as well as environmental effects into the basis functions. The resulting basis functions are localized in the real space, and are discontinuous in the global domain. The continuous Kohn–Sham orbitals and the electron density are evaluated from the discontinuous basis functions using the discontinuous Galerkin (DG) framework. Our method is implemented in parallel and the current implementation is able to handle systems with at least thousands of atoms. Numerical examples indicate that our method can reach very high accuracy (less than 1 meV) with a very small number (4–40) of basis functions per atom.

A randomised controlled trial of extended brief intervention for alcohol dependent patients in an acute hospital setting (ADPAC

Directory of Open Access Journals (Sweden)

Williamson Paula

2011-07-01

Full Text Available Abstract Background Alcohol dependence affects approximately 3% of the English population, and accounts for significant medical and psychiatric morbidity. Only 5.6% of alcohol-dependent individuals ever access specialist treatment and only a small percentage ever seek treatment. As people who are alcohol dependent are more likely to have experienced health problems leading to frequent attendance at acute hospitals it would seem both sensible and practical to ensure that this setting is utilised as a major access point for treatment, and to test the effectiveness of these treatments. Methods/Design This is a randomised controlled trial with a primary hypothesis that extended brief interventions (EBI delivered to alcohol-dependent patients in a hospital setting by an Alcohol Specialist Nurse (ASN will be effective when compared to usual care in reducing overall alcohol consumption and improving on the standard measures of alcohol dependence. Consecutive patients will be screened for alcohol misuse in the Emergency Department (ED of a district general hospital. On identification of an alcohol-related problem, following informed written consent, we aim to randomize 130 patients per group. The ASN will discharge to usual clinical care all control group patients, and plan a programme of EBI for treatment group patients. Follow-up interview will be undertaken by a researcher blinded to the intervention at 12 and 24 weeks. The primary outcome measure is level of alcohol dependence as determined by the Severity of Alcohol Dependence Questionnaire (SADQ score. Secondary outcome measures include; Alcohol Use Disorders Identification Test (AUDIT score, quantity and frequency of alcohol consumption, health-related quality of life measures, service utilisation, and patient experience. The trial will also allow an assessment of the cost-effectiveness of EBI in an acute hospital setting. In addition, patient experience will be assessed using qualitative methods

Impact of Extended Daylight Saving Time on National Energy Consumption Report to Congress

Energy Technology Data Exchange (ETDEWEB)

Belzer, D. B.; Hadley, S. W.; Chin, S-M.

2008-10-01

The Energy Policy Act of 2005 (Pub. L. No. 109-58; EPAct 2005) amended the Uniform Time Act of 1966 (Pub. L. No. 89-387) to increase the portion of the year that is subject to Daylight Saving Time. (15 U.S.C. 260a note) EPAct 2005 extended the duration of Daylight Saving Time in the spring by changing its start date from the first Sunday in April to the second Sunday in March, and in the fall by changing its end date from the last Sunday in October to the first Sunday in November. (15 U.S.C. 260a note) EPAct 2005 also called for the Department of Energy to evaluate the impact of Extended Daylight Saving Time on energy consumption in the United States and to submit a report to Congress. (15 U.S.C. 260a note) This report presents the results of impacts of Extended Daylight Saving Time on the national energy consumption in the United States. The key findings are: (1) The total electricity savings of Extended Daylight Saving Time were about 1.3 Tera Watt-hour (TWh). This corresponds to 0.5 percent per each day of Extended Daylight Saving Time, or 0.03 percent of electricity consumption over the year. In reference, the total 2007 electricity consumption in the United States was 3,900 TWh. (2) In terms of national primary energy consumption, the electricity savings translate to a reduction of 17 Trillion Btu (TBtu) over the spring and fall Extended Daylight Saving Time periods, or roughly 0.02 percent of total U.S. energy consumption during 2007 of 101,000 TBtu. (3) During Extended Daylight Saving Time, electricity savings generally occurred over a three- to five-hour period in the evening with small increases in usage during the early-morning hours. On a daily percentage basis, electricity savings were slightly greater during the March (spring) extension of Extended Daylight Saving Time than the November (fall) extension. On a regional basis, some southern portions of the United States exhibited slightly smaller impacts of Extended Daylight Saving Time on energy savings

Diffusion Forecasting Model with Basis Functions from QR-Decomposition

Science.gov (United States)

Harlim, John; Yang, Haizhao

2017-12-01

The diffusion forecasting is a nonparametric approach that provably solves the Fokker-Planck PDE corresponding to Itô diffusion without knowing the underlying equation. The key idea of this method is to approximate the solution of the Fokker-Planck equation with a discrete representation of the shift (Koopman) operator on a set of basis functions generated via the diffusion maps algorithm. While the choice of these basis functions is provably optimal under appropriate conditions, computing these basis functions is quite expensive since it requires the eigendecomposition of an N× N diffusion matrix, where N denotes the data size and could be very large. For large-scale forecasting problems, only a few leading eigenvectors are computationally achievable. To overcome this computational bottleneck, a new set of basis functions constructed by orthonormalizing selected columns of the diffusion matrix and its leading eigenvectors is proposed. This computation can be carried out efficiently via the unpivoted Householder QR factorization. The efficiency and effectiveness of the proposed algorithm will be shown in both deterministically chaotic and stochastic dynamical systems; in the former case, the superiority of the proposed basis functions over purely eigenvectors is significant, while in the latter case forecasting accuracy is improved relative to using a purely small number of eigenvectors. Supporting arguments will be provided on three- and six-dimensional chaotic ODEs, a three-dimensional SDE that mimics turbulent systems, and also on the two spatial modes associated with the boreal winter Madden-Julian Oscillation obtained from applying the Nonlinear Laplacian Spectral Analysis on the measured Outgoing Longwave Radiation.

Broadband absorption through extended resonance modes in random metamaterials

International Nuclear Information System (INIS)

Hao, J.; Niemiec, R.; Lheurette, É.; Lippens, D.; Burgnies, L.

2016-01-01

The properties of disordered metamaterial absorbers are analyzed on the basis of numerical simulations and experimental characterizations. A broadening of the absorption spectrum is clearly evidenced. This effect is the consequence of both the coupling between nearby resonators leading to the occurrence of extended magnetic resonance modes and the interconnection of elementary particles yielding the definition of resonating clusters. The angular robustness of the absorbing structure under oblique incidence is also demonstrated for a wide domain of angles.

Extended Fitts' model of pointing time in eye-gaze input system - Incorporating effects of target shape and movement direction into modeling.

Science.gov (United States)

Murata, Atsuo; Fukunaga, Daichi

2018-04-01

This study attempted to investigate the effects of the target shape and the movement direction on the pointing time using an eye-gaze input system and extend Fitts' model so that these factors are incorporated into the model and the predictive power of Fitts' model is enhanced. The target shape, the target size, the movement distance, and the direction of target presentation were set as within-subject experimental variables. The target shape included: a circle, and rectangles with an aspect ratio of 1:1, 1:2, 1:3, and 1:4. The movement direction included eight directions: upper, lower, left, right, upper left, upper right, lower left, and lower right. On the basis of the data for identifying the effects of the target shape and the movement direction on the pointing time, an attempt was made to develop a generalized and extended Fitts' model that took into account the movement direction and the target shape. As a result, the generalized and extended model was found to fit better to the experimental data, and be more effective for predicting the pointing time for a variety of human-computer interaction (HCI) task using an eye-gaze input system. Copyright © 2017. Published by Elsevier Ltd.

Basis for calculations in the topological expansion

International Nuclear Information System (INIS)

Levinson, M.A.

1982-12-01

Investigations aimed at putting the topological theory of particles on a more quantitative basis are described. First, the incorporation of spin into the topological structure is discussed and shown to successfully reproduce the observed lowest mass hadron spectrum. The absence of parity-doubled states represents a significant improvement over previous efforts in similar directions. This theory is applied to the lowest order calculation of elementary hadron coupling constant ratios. SU(6)/sub W/ symmetry is maintained and extended via the notions of topological supersymmetry and universality. Finally, efforts to discover a perturbative basis for the topological expansion are described. This has led to the formulation of off-shell Feynman-like rules which provide a calculational scheme for the strong interaction components of the topological expansion once the zero-entropy connected parts are known. These rules are shown to imply a topological asymptotic freedom. Even though the nonlinear zero-entropy problem cannot itself be treated perturbatively, plausible general assumptions about zero-entropy amplitudes allow immediate qualitative inferences concerning physical hadrons. In particular, scenarios for mass splittings beyond the supersymmetric level are described

Visual navigation of the UAVs on the basis of 3D natural landmarks

Science.gov (United States)

Karpenko, Simon; Konovalenko, Ivan; Miller, Alexander; Miller, Boris; Nikolaev, Dmitry

2015-12-01

This work considers the tracking of the UAV (unmanned aviation vehicle) on the basis of onboard observations of natural landmarks including azimuth and elevation angles. It is assumed that UAV's cameras are able to capture the angular position of reference points and to measure the angles of the sight line. Such measurements involve the real position of UAV in implicit form, and therefore some of nonlinear filters such as Extended Kalman filter (EKF) or others must be used in order to implement these measurements for UAV control. Recently it was shown that modified pseudomeasurement method may be used to control UAV on the basis of the observation of reference points assigned along the UAV path in advance. However, the use of such set of points needs the cumbersome recognition procedure with the huge volume of on-board memory. The natural landmarks serving as such reference points which may be determined on-line can significantly reduce the on-board memory and the computational difficulties. The principal difference of this work is the usage of the 3D reference points coordinates which permits to determine the position of the UAV more precisely and thereby to guide along the path with higher accuracy which is extremely important for successful performance of the autonomous missions. The article suggests the new RANSAC for ISOMETRY algorithm and the use of recently developed estimation and control algorithms for tracking of given reference path under external perturbation and noised angular measurements.

The Emotional and Moral Basis of Rationality

Science.gov (United States)

Boostrom, Robert

2013-01-01

This chapter explores the basis of rationality, arguing that critical thinking tends to be taught in schools as a set of skills because of the failure to recognize that choosing to think critically depends on the prior development of stable sentiments or moral habits that nourish a rational self. Primary among these stable sentiments are the…

Decomposing a planar graph of girth 5 into an independent set and a forest

DEFF Research Database (Denmark)

Kawarabayashi, Ken-ichi; Thomassen, Carsten

2009-01-01

We use a list-color technique to extend the result of Borodin and Glebov that the vertex set of every planar graph of girth at least 5 can be partitioned into an independent set and a set which induces a forest. We apply this extension to also extend Grötzsch's theorem that every planar triangle-...

Rectal carriage of extended-spectrum beta-lactamase-producing gram-negative bacilli in community settings in Madagascar.

Directory of Open Access Journals (Sweden)

Perlinot Herindrainy

Full Text Available BACKGROUND: Extended-spectrum ß-lactamase-producing Enterobacteria (ESBL-PE emerged at the end of the 1980s, causing nosocomial outbreaks and/or hyperendemic situations in hospitals and long-term care facilities. In recent years, community-acquired infections due to ESBL-PE have spread worldwide, especially across developing countries including Madagascar. OBJECTIVES: This study aimed to determine the prevalence and risk factors of intestinal carriage of ESBL-PE in the community of Antananarivo. METHODS: Non-hospitalized patients were recruited in three health centers in different socio economic settings. Fresh stool collected were immediately plated on Drigalski agar containing 3 mg/liter of ceftriaxone. Gram-negative bacilli species were identified and ESBL production was tested by a double disk diffusion (cefotaxime and ceftazidime +/- clavulanate assay. Characterization of ESBLs were perfomed by PCR and direct sequencing. Molecular epidemiology was analysed by Rep-PCR and ERIC-PCR. RESULTS: 484 patients were screened (sex ratio  =  1.03, median age 28 years. 53 ESBL-PE were isolated from 49 patients (carrier rate 10.1%. The isolates included Escherichia coli (31, Klebsiella pneumoniae (14, Enterobacter cloacae (3, Citrobacter freundii (3, Kluyvera spp. (1 and Pantoae sp. (1. In multivariate analysis, only the socioeconomic status of the head of household was independently associated with ESBL-PE carriage, poverty being the predominant risk factor. CONCLUSIONS: The prevalence of carriage of ESBL in the community of Antananarivo is one of the highest reported worldwide. This alarming spread of resistance genes should be stopped urgently by improving hygiene and streamlining the distribution and consumption of antibiotics.

Extended Lipkin-type models with residual proton-neutron interaction

International Nuclear Information System (INIS)

Stoica, S.

1999-01-01

Extended Lipkin-Meshkov-Glick (LMG) models for testing the Random Phase Approximation (RPA) and proton-neutron Random Phase Approximation (pnRPA) methods are developed taking into account explicitly the proton and neutron degrees of freedom. First, an extended LMG model for testing RPA is developed. The proton and neutron Hamiltonians are taken to be of the LMG form and, in addition, a residual proton-neutron interaction is included. Exact solutions in a SU(2) x SU(2) basis as well as the RPA solutions for the energy spectrum of the model Hamiltonian are obtained. Then, the behaviour of the first collective excited state is studied as a function of the interaction parameters of the model using the exact and RPA methods. Secondly, an extended LMG model for testing pnRPA method is developed. Besides the proton and neutron single particle terms two types of residual proton-neutron interactions, one simulating a particle-particle and the other a particle-hole interaction, are included in the model Hamiltonian, so that the model is exactly solvable in an isospin SU(2) x SU(2) basis. The exact and pnRPA spectra of the model Hamiltonian are calculated as a function of the model parameters and compared to each other. Furthermore, charge-changing operators simulating a nuclear beta decay and their action on eigenfunctions of the model Hamiltonian are defined, and transition amplitude of them are calculated using exact and pnRPA wave functions. The best agreement between the exact RPA-type calculations for spectra and transitions, was obtained when the correlated RPA ground state, instead of the uncorrelated HF ground state was employed and when both kinds of residual interactions (i.e. like- and unlike-particle two-body interactions) are included in the model Hamiltonians. (author)

Managers’ Practices Related to Work–Family Balance Predict Employee Cardiovascular Risk and Sleep Duration in Extended Care Settings

Science.gov (United States)

Berkman, Lisa F.; Buxton, Orfeu; Ertel, Karen; Okechukwu, Cassandra

2012-01-01

An increasing proportion of U.S. workers have family caregiving responsibilities. The purpose of this study was to determine whether employees in extended care settings whose managers are supportive, open, and creative about work–family needs, such as flexibility with work schedules, have lower cardiovascular disease (CVD) risk and longer sleep than their less supported counterparts. From semistructured interviews with managers, we constructed a work–family balance score of manager openness and creativity in dealing with employee work–family needs. Trained interviewers collected survey and physiologic outcome data from 393 employees whose managers had a work–family score. Employee outcomes are sleep duration (actigraphy) and CVD risk assessed by blood cholesterol, high glycosylated hemoglobin/diabetes, blood pressure/hypertension, body-mass index, and tobacco consumption. Employees whose managers were less supportive slept less (29 min/day) and were over twice as likely to have 2 or more CVD risk factors (ORs = 2.1 and 2.03 for low and middle manager work–family scores, respectively) than employees whose managers were most open and creative. Employees who provide direct patient care exhibited particularly elevated CVD risk associated with low manager work–family score. Managers’ attitudes and practices may affect employee health, including sleep duration and CVD risk. PMID:20604637

Managers' practices related to work-family balance predict employee cardiovascular risk and sleep duration in extended care settings.

Science.gov (United States)

Berkman, Lisa F; Buxton, Orfeu; Ertel, Karen; Okechukwu, Cassandra

2010-07-01

An increasing proportion of U.S. workers have family caregiving responsibilities. The purpose of this study was to determine whether employees in extended care settings whose managers are supportive, open, and creative about work-family needs, such as flexibility with work schedules, have lower cardiovascular disease (CVD) risk and longer sleep than their less supported counterparts. From semistructured interviews with managers, we constructed a work-family balance score of manager openness and creativity in dealing with employee work-family needs. Trained interviewers collected survey and physiologic outcome data from 393 employees whose managers had a work-family score. Employee outcomes are sleep duration (actigraphy) and CVD risk assessed by blood cholesterol, high glycosylated hemoglobin/diabetes, blood pressure/hypertension, body-mass index, and tobacco consumption. Employees whose managers were less supportive slept less (29 min/day) and were over twice as likely to have 2 or more CVD risk factors (ORs = 2.1 and 2.03 for low and middle manager work-family scores, respectively) than employees whose managers were most open and creative. Employees who provide direct patient care exhibited particularly elevated CVD risk associated with low manager work-family score. Managers' attitudes and practices may affect employee health, including sleep duration and CVD risk.

Auxiliary basis expansions for large-scale electronic structure calculations.

Science.gov (United States)

Jung, Yousung; Sodt, Alex; Gill, Peter M W; Head-Gordon, Martin

2005-05-10

One way to reduce the computational cost of electronic structure calculations is to use auxiliary basis expansions to approximate four-center integrals in terms of two- and three-center integrals, usually by using the variationally optimum Coulomb metric to determine the expansion coefficients. However, the long-range decay behavior of the auxiliary basis expansion coefficients has not been characterized. We find that this decay can be surprisingly slow. Numerical experiments on linear alkanes and a toy model both show that the decay can be as slow as 1/r in the distance between the auxiliary function and the fitted charge distribution. The Coulomb metric fitting equations also involve divergent matrix elements for extended systems treated with periodic boundary conditions. An attenuated Coulomb metric that is short-range can eliminate these oddities without substantially degrading calculated relative energies. The sparsity of the fit coefficients is assessed on simple hydrocarbon molecules and shows quite early onset of linear growth in the number of significant coefficients with system size using the attenuated Coulomb metric. Hence it is possible to design linear scaling auxiliary basis methods without additional approximations to treat large systems.

Identification of individual coherent sets associated with flow trajectories using Coherent Structure Coloring

Science.gov (United States)

Schlueter-Kuck, Kristy; Dabiri, John

2017-11-01

In recent years, there has been a proliferation of techniques that aim to characterize fluid flow kinematics on the basis of Lagrangian trajectories of collections of tracer particles. Most of these techniques depend on presence of tracer particles that are initially closely-spaced, in order to compute local gradients of their trajectories. In many applications, the requirement of close tracer spacing cannot be satisfied, especially when the tracers are naturally occurring and their distribution is dictated by the underlying flow. Moreover, current methods often focus on determination of the boundaries of coherent sets, whereas in practice it is often valuable to identify the complete set of trajectories that are coherent with an individual trajectory of interest. We extend the concept of Coherent Structure Coloring to achieve identification of the coherent set associated with individual Lagrangian trajectories. This algorithm is proven successful in identifying coherent structures of varying complexities in canonical unsteady flows. Importantly, although the method is demonstrated here in the context of fluid flow kinematics, the generality of the approach allows for its potential application to other unsupervised clustering problems in dynamical systems. This work was supported by the Department of Defense (DoD) through the National Defense Science & Engineering Graduate Fellowship (NDSEG) Program.

Sparse-grid, reduced-basis Bayesian inversion: Nonaffine-parametric nonlinear equations

Energy Technology Data Exchange (ETDEWEB)

Chen, Peng, E-mail: peng@ices.utexas.edu [The Institute for Computational Engineering and Sciences, The University of Texas at Austin, 201 East 24th Street, Stop C0200, Austin, TX 78712-1229 (United States); Schwab, Christoph, E-mail: christoph.schwab@sam.math.ethz.ch [Seminar für Angewandte Mathematik, Eidgenössische Technische Hochschule, Römistrasse 101, CH-8092 Zürich (Switzerland)

2016-07-01

We extend the reduced basis (RB) accelerated Bayesian inversion methods for affine-parametric, linear operator equations which are considered in [16,17] to non-affine, nonlinear parametric operator equations. We generalize the analysis of sparsity of parametric forward solution maps in [20] and of Bayesian inversion in [48,49] to the fully discrete setting, including Petrov–Galerkin high-fidelity (“HiFi”) discretization of the forward maps. We develop adaptive, stochastic collocation based reduction methods for the efficient computation of reduced bases on the parametric solution manifold. The nonaffinity and nonlinearity with respect to (w.r.t.) the distributed, uncertain parameters and the unknown solution is collocated; specifically, by the so-called Empirical Interpolation Method (EIM). For the corresponding Bayesian inversion problems, computational efficiency is enhanced in two ways: first, expectations w.r.t. the posterior are computed by adaptive quadratures with dimension-independent convergence rates proposed in [49]; the present work generalizes [49] to account for the impact of the PG discretization in the forward maps on the convergence rates of the Quantities of Interest (QoI for short). Second, we propose to perform the Bayesian estimation only w.r.t. a parsimonious, RB approximation of the posterior density. Based on the approximation results in [49], the infinite-dimensional parametric, deterministic forward map and operator admit N-term RB and EIM approximations which converge at rates which depend only on the sparsity of the parametric forward map. In several numerical experiments, the proposed algorithms exhibit dimension-independent convergence rates which equal, at least, the currently known rate estimates for N-term approximation. We propose to accelerate Bayesian estimation by first offline construction of reduced basis surrogates of the Bayesian posterior density. The parsimonious surrogates can then be employed for online data

Multiattribute selection of acute stroke imaging software platform for Extending the Time for Thrombolysis in Emergency Neurological Deficits (EXTEND) clinical trial.

Science.gov (United States)

Churilov, Leonid; Liu, Daniel; Ma, Henry; Christensen, Soren; Nagakane, Yoshinari; Campbell, Bruce; Parsons, Mark W; Levi, Christopher R; Davis, Stephen M; Donnan, Geoffrey A

2013-04-01

The appropriateness of a software platform for rapid MRI assessment of the amount of salvageable brain tissue after stroke is critical for both the validity of the Extending the Time for Thrombolysis in Emergency Neurological Deficits (EXTEND) Clinical Trial of stroke thrombolysis beyond 4.5 hours and for stroke patient care outcomes. The objective of this research is to develop and implement a methodology for selecting the acute stroke imaging software platform most appropriate for the setting of a multi-centre clinical trial. A multi-disciplinary decision making panel formulated the set of preferentially independent evaluation attributes. Alternative Multi-Attribute Value Measurement methods were used to identify the best imaging software platform followed by sensitivity analysis to ensure the validity and robustness of the proposed solution. Four alternative imaging software platforms were identified. RApid processing of PerfusIon and Diffusion (RAPID) software was selected as the most appropriate for the needs of the EXTEND trial. A theoretically grounded generic multi-attribute selection methodology for imaging software was developed and implemented. The developed methodology assured both a high quality decision outcome and a rational and transparent decision process. This development contributes to stroke literature in the area of comprehensive evaluation of MRI clinical software. At the time of evaluation, RAPID software presented the most appropriate imaging software platform for use in the EXTEND clinical trial. The proposed multi-attribute imaging software evaluation methodology is based on sound theoretical foundations of multiple criteria decision analysis and can be successfully used for choosing the most appropriate imaging software while ensuring both robust decision process and outcomes. © 2012 The Authors. International Journal of Stroke © 2012 World Stroke Organization.

APPROACHES FOR SOLVING BIMATRIX INFORMATIONAL EXTENDED GAMES

Directory of Open Access Journals (Sweden)

Boris HÂNCU

2015-12-01

Full Text Available Different ways of solving bimatrix games in complete and perfect information (or over the set of informational extended strategies are studied in the present paper. The Nash and Bayes-Nash solutions for informational extended games are discussed.MODALITĂŢI DE SOLUŢIONARE A JOCURILOR BIMATRICEALE INFORMAŢIONAL EXTINSEÎn acest articol sunt analizate diferite moduri de soluţionare a jocurilor bimatriceale în informaţie completă a şi perfectă. Informaţia perfectă permite jucătorilor să utilizeze strategii informaţional extinse. Se analizează asoluţii de tip Nash şi Bayes-Nash pentru jocuri în strategii informaţional extinse.

Extended Josephson Relation and Abrikosov lattice deformation

International Nuclear Information System (INIS)

Matlock, Peter

2012-01-01

From the point of view of time-dependent Ginzburg Landau (TDGL) theory, a Josephson-like relation is derived for an Abrikosov vortex lattice accelerated and deformed by applied fields. Beginning with a review of the Josephson Relation derived from the two ingredients of a lattice-kinematics assumption in TDGL theory and gauge invariance, we extend the construction to accommodate a time-dependent applied magnetic field, a Floating-Kernel formulation of normal current, and finally lattice deformation due to the electric field and inertial effects of vortex-lattice motion. The resulting Josephson-like relation, which we call an Extended Josephson Relation, applies to a much wider set of experimental conditions than the original Josephson Relation, and is explicitly compatible with the considerations of TDGL theory.

Digital Immigrant Teacher Perceptions of an Extended Cyberhunt Strategy

Science.gov (United States)

du Plessis, Andre; Webb, Paul

2012-01-01

This quantitative and qualitative interpretive exploratory case study investigates whether exposure to an Internet based "Extended Cyberhunt" strategy enables teachers to attain a set of outcomes similar to Prensky's "Essential 21st Century Skills" and the "Critical Outcomes of the South African National Curriculum…

Sparsely corrupted stimulated scattering signals recovery by iterative reweighted continuous basis pursuit

Energy Technology Data Exchange (ETDEWEB)

Wang, Kunpeng; Chai, Yi [College of Automation, Chongqing University, Chongqing 400044 (China); Su, Chunxiao [Research Center of Laser Fusion, CAEP, P. O. Box 919-983, Mianyang 621900 (China)

2013-08-15

In this paper, we consider the problem of extracting the desired signals from noisy measurements. This is a classical problem of signal recovery which is of paramount importance in inertial confinement fusion. To accomplish this task, we develop a tractable algorithm based on continuous basis pursuit and reweighted ℓ{sub 1}-minimization. By modeling the observed signals as superposition of scale time-shifted copies of theoretical waveform, structured noise, and unstructured noise on a finite time interval, a sparse optimization problem is obtained. We propose to solve this problem through an iterative procedure that alternates between convex optimization to estimate the amplitude, and local optimization to estimate the dictionary. The performance of the method was evaluated both numerically and experimentally. Numerically, we recovered theoretical signals embedded in increasing amounts of unstructured noise and compared the results with those obtained through popular denoising methods. We also applied the proposed method to a set of actual experimental data acquired from the Shenguang-II laser whose energy was below the detector noise-equivalent energy. Both simulation and experiments show that the proposed method improves the signal recovery performance and extends the dynamic detection range of detectors.

Sparsely corrupted stimulated scattering signals recovery by iterative reweighted continuous basis pursuit

International Nuclear Information System (INIS)

Wang, Kunpeng; Chai, Yi; Su, Chunxiao

2013-01-01

In this paper, we consider the problem of extracting the desired signals from noisy measurements. This is a classical problem of signal recovery which is of paramount importance in inertial confinement fusion. To accomplish this task, we develop a tractable algorithm based on continuous basis pursuit and reweighted ℓ 1 -minimization. By modeling the observed signals as superposition of scale time-shifted copies of theoretical waveform, structured noise, and unstructured noise on a finite time interval, a sparse optimization problem is obtained. We propose to solve this problem through an iterative procedure that alternates between convex optimization to estimate the amplitude, and local optimization to estimate the dictionary. The performance of the method was evaluated both numerically and experimentally. Numerically, we recovered theoretical signals embedded in increasing amounts of unstructured noise and compared the results with those obtained through popular denoising methods. We also applied the proposed method to a set of actual experimental data acquired from the Shenguang-II laser whose energy was below the detector noise-equivalent energy. Both simulation and experiments show that the proposed method improves the signal recovery performance and extends the dynamic detection range of detectors

A projection-free method for representing plane-wave DFT results in an atom-centered basis

International Nuclear Information System (INIS)

Dunnington, Benjamin D.; Schmidt, J. R.

2015-01-01

Plane wave density functional theory (DFT) is a powerful tool for gaining accurate, atomic level insight into bulk and surface structures. Yet, the delocalized nature of the plane wave basis set hinders the application of many powerful post-computation analysis approaches, many of which rely on localized atom-centered basis sets. Traditionally, this gap has been bridged via projection-based techniques from a plane wave to atom-centered basis. We instead propose an alternative projection-free approach utilizing direct calculation of matrix elements of the converged plane wave DFT Hamiltonian in an atom-centered basis. This projection-free approach yields a number of compelling advantages, including strict orthonormality of the resulting bands without artificial band mixing and access to the Hamiltonian matrix elements, while faithfully preserving the underlying DFT band structure. The resulting atomic orbital representation of the Kohn-Sham wavefunction and Hamiltonian provides a gateway to a wide variety of analysis approaches. We demonstrate the utility of the approach for a diverse set of chemical systems and example analysis approaches

Gaussian basis functions for highly oscillatory scattering wavefunctions

Science.gov (United States)

Mant, B. P.; Law, M. M.

2018-04-01

We have applied a basis set of distributed Gaussian functions within the S-matrix version of the Kohn variational method to scattering problems involving deep potential energy wells. The Gaussian positions and widths are tailored to the potential using the procedure of Bačić and Light (1986 J. Chem. Phys. 85 4594) which has previously been applied to bound-state problems. The placement procedure is shown to be very efficient and gives scattering wavefunctions and observables in agreement with direct numerical solutions. We demonstrate the basis function placement method with applications to hydrogen atom–hydrogen atom scattering and antihydrogen atom–hydrogen atom scattering.

Theory of random sets

CERN Document Server

Molchanov, Ilya

2017-01-01

This monograph, now in a thoroughly revised second edition, offers the latest research on random sets. It has been extended to include substantial developments achieved since 2005, some of them motivated by applications of random sets to econometrics and finance. The present volume builds on the foundations laid by Matheron and others, including the vast advances in stochastic geometry, probability theory, set-valued analysis, and statistical inference. It shows the various interdisciplinary relationships of random set theory within other parts of mathematics, and at the same time fixes terminology and notation that often vary in the literature, establishing it as a natural part of modern probability theory and providing a platform for future development. It is completely self-contained, systematic and exhaustive, with the full proofs that are necessary to gain insight. Aimed at research level, Theory of Random Sets will be an invaluable reference for probabilists; mathematicians working in convex and integ...

Effect of extended scope physiotherapists assessments in orthopaedic diagnostic setting: a systematic review

DEFF Research Database (Denmark)

Trøstrup, Jeanette; Juhl, Carsten Bogh; Mikkelsen, Lone Ramer

2017-01-01

Background Patients with musculoskeletal diseases can potentially be assessed by an extended scope physiotherapist (ESP) instead of by an orthopaedic surgeon (OS). Objectives To evaluate the effectiveness of the diagnostic musculoskeletal assessment performed by ESP compared to OS. Data sources...... and satisfaction in studies with high, moderate and low risk of bias. Limitations Risk of bias in the included studies. Conclusion and implication of key findings Diagnostic assessments performed by ESP may be as beneficial as or even better than assessment performed by OSs in terms diagnostic agreement, costs...... and satisfaction. However, the methodological quality was generally too low to determine the clear effectiveness of ESP assessment, and more high quality studies are needed....

Natural, cultural and industrial heritage as a basis for sustainable regional development within the Geopark Idrija project (Slovenia

Directory of Open Access Journals (Sweden)

Gorjup-Kavčič Mojca

2010-01-01

Full Text Available The Idrija Municipality, situated in the western part of Slovenia, extends over an area of 294 km2 with around 12,000 inhabitants. The area of Idrija is placed at the crossing of Dinaric and Alpine mountain ranges. This position is the reason for an exceptionally diverse surface with deep gorges, high Karst tablelands and mountain tops. Furthermore, the most important natural feature is Idrija mercury ore deposit which was exploited by the Idrija Mercury Mine Ltd. and was the leading force in the development of the region through centuries. Today, the mine is closed but it left an outstanding cultural and industrial heritage that needs to be conserved for future generations - local people to sustain their identity and for visitors. To present the richness of Idrija region the local authorities have put many efforts into establishment of the Geopark since 2007. In 2009 concrete steps were taken with the inventory, thematic trails, evaluation of geoheritage, educational programs, research thesis, etc. With this project the basis and guidelines for the establishment of the Geopark were set. In 2010, the activities have continued at the Municipality level by setting an organisation structure of the future Geopark. .

Suppression of two-photon resonantly enhanced nonlinear processes in extended media

International Nuclear Information System (INIS)

Garrett, W.R.; Moore, M.A.; Payne, M.G.; Wunderlich, R.K.

1988-11-01

On the basis of combined experimental and theoretical studies of nonlinear processes associated with two-photon excitations near 3d and 4d states in Na, we show how resonantly enhanced stimulated hyper-Raman emission, parametric four-wave mixing processes and total resonant two-photon absorption can become severely suppressed through the actions of internally generated fields on the total atomic response in extended media. 7 refs., 3 figs

A study on generalized hesitant intuitionistic Fuzzy soft sets

Science.gov (United States)

Nazra, A.; Syafruddin; Wicaksono, G. C.; Syafwan, M.

2018-03-01

By combining the concept of hesitant intuitionistic fuzzy sets, fuzzy soft sets and fuzzy sets, we extend hesitant intuitionistic fuzzy soft sets to a generalized hesitant intuitionistic fuzzy soft sets. Some operations on generalized hesitant intuitionistic fuzzy soft sets, such as union, complement, operations “AND” and “OR”, and intersection are defined. From such operations the authors obtain related properties such as commutative, associative and De Morgan's laws. The authors also get an algebraic structure of the collection of all generalized hesitant intuitionistic fuzzy soft sets over a set.

Educational texts as empirical basis in qualitative research in Physical Education

DEFF Research Database (Denmark)

Svendsen, Annemari Munk

This presentation will focus attention on educational texts as empirical basis in qualitative research in Physical Education (PE). Educational texts may be defined as all kinds of texts used in a pedagogical setting, including textbooks, popular articles, webpages and political reports (Selander......). This makes them fundamental sites for illuminating what counts as knowledge in an educational setting (Selander & Skjeldbred, 2004). This presentation will introduce a qualitative research study obtained with discourse analysis of educational texts in Physical Education Teacher Education (PETE) in Denmark...... (Svendsen & Svendsen, 2014). It will present the theoretical and methodological considerations that are tied to the analysis of educational texts and discuss the qualities and challenges related to educational texts as empirical basis in qualitative research in PE. References: Apple, M. W. & Christian...

Training set extension for SVM ensemble in P300-speller with familiar face paradigm.

Science.gov (United States)

Li, Qi; Shi, Kaiyang; Gao, Ning; Li, Jian; Bai, Ou

2018-03-27

P300-spellers are brain-computer interface (BCI)-based character input systems. Support vector machine (SVM) ensembles are trained with large-scale training sets and used as classifiers in these systems. However, the required large-scale training data necessitate a prolonged collection time for each subject, which results in data collected toward the end of the period being contaminated by the subject's fatigue. This study aimed to develop a method for acquiring more training data based on a collected small training set. A new method was developed in which two corresponding training datasets in two sequences are superposed and averaged to extend the training set. The proposed method was tested offline on a P300-speller with the familiar face paradigm. The SVM ensemble with extended training set achieved 85% classification accuracy for the averaged results of four sequences, and 100% for 11 sequences in the P300-speller. In contrast, the conventional SVM ensemble with non-extended training set achieved only 65% accuracy for four sequences, and 92% for 11 sequences. The SVM ensemble with extended training set achieves higher classification accuracies than the conventional SVM ensemble, which verifies that the proposed method effectively improves the classification performance of BCI P300-spellers, thus enhancing their practicality.

REFORMASI SISTEM AKUNTANSI CASH BASIS MENUJU SISTEM AKUNTANSI ACCRUAL BASIS

Directory of Open Access Journals (Sweden)

Yuri Rahayu

2016-03-01

Full Text Available Abstract –  Accounting reform movement was born with the aim of structuring the direction of improvement . This movement is characterized by the enactment of the Act of 2003 and Act 1 of 2004, which became the basis of the birth of Government Regulation No.24 of 2005 on Government Accounting Standards ( SAP . The general,  accounting is based on two systems,  the cash basis  and the accrual basis. The facts speak far students still at problem with differences to the two methods that result in a lack of understanding on the treatment system for recording. The purpose method of research is particularly relevant to student references who are learning basic accounting so that it can provide information and more meaningful understanding of the accounting method cash basis and Accrual basis. This research was conducted through a normative approach, by tracing the document that references a study/library that combines source of reference that can be believed either from books and the internet are processed with a foundation of knowledge and experience of the author. The conclusion can be drawn that basically to be able to understand the difference of the system and the Cash Basis accrual student base treatment requires an understanding of both methods. To be able to have the ability and understanding of both systems required reading exercises and reference sources.   Keywords : Reform, cash basis, accrual basis   Abstrak - Gerakan reformasi akuntansi dilahirkan dengan tujuan penataan ke arah perbaikan. Gerakan ini  ditandai dengan dikeluarkannya  Undang-Undang tahun 2003 dan Undang-Undang No.1 Tahun 2004  yang menjadi dasar lahirnya Peraturan Pemerintah No.24 Tahun 2005 tentang Standar Akuntansi Pemerintah (SAP . Pada umumnya pencatatan akuntansi di dasarkan pada dua sistem yaitu basis kas (Cash Basis dan basis akrual  (Accrual Basis. Fakta berbicara Selama ini mahasiswa masih dibinggungkan dengan perbedaan ke dua metode itu sehingga

How Far Can Extended Knowledge Be Extended?

DEFF Research Database (Denmark)

Wray, K. Brad

2018-01-01

by an artifact, like a notebook or telescope. The chapter illustrates this by applying Pritchard’s account of extended knowledge to collaborating scientists. The beliefs acquired through collaborative research cannot satisfy both of Pritchard’s conditions of creditability. Further, there is evidence......Duncan Pritchard (2010) has developed a theory of extended knowledge based on the notion of extended cognition initially developed by Clark and Chalmers (1998). Pritchard’s account gives a central role to the notion of creditability, which requires the following two conditions to be met: (i...... that scientists are not prepared to take responsibility for the actions of the scientists with whom they collaborate....

Efficient computation of smoothing splines via adaptive basis sampling

KAUST Repository

Ma, Ping

2015-06-24

© 2015 Biometrika Trust. Smoothing splines provide flexible nonparametric regression estimators. However, the high computational cost of smoothing splines for large datasets has hindered their wide application. In this article, we develop a new method, named adaptive basis sampling, for efficient computation of smoothing splines in super-large samples. Except for the univariate case where the Reinsch algorithm is applicable, a smoothing spline for a regression problem with sample size n can be expressed as a linear combination of n basis functions and its computational complexity is generally O(n³). We achieve a more scalable computation in the multivariate case by evaluating the smoothing spline using a smaller set of basis functions, obtained by an adaptive sampling scheme that uses values of the response variable. Our asymptotic analysis shows that smoothing splines computed via adaptive basis sampling converge to the true function at the same rate as full basis smoothing splines. Using simulation studies and a large-scale deep earth core-mantle boundary imaging study, we show that the proposed method outperforms a sampling method that does not use the values of response variables.

Efficient computation of smoothing splines via adaptive basis sampling

KAUST Repository

Ma, Ping; Huang, Jianhua Z.; Zhang, Nan

2015-01-01

© 2015 Biometrika Trust. Smoothing splines provide flexible nonparametric regression estimators. However, the high computational cost of smoothing splines for large datasets has hindered their wide application. In this article, we develop a new method, named adaptive basis sampling, for efficient computation of smoothing splines in super-large samples. Except for the univariate case where the Reinsch algorithm is applicable, a smoothing spline for a regression problem with sample size n can be expressed as a linear combination of n basis functions and its computational complexity is generally O(n³). We achieve a more scalable computation in the multivariate case by evaluating the smoothing spline using a smaller set of basis functions, obtained by an adaptive sampling scheme that uses values of the response variable. Our asymptotic analysis shows that smoothing splines computed via adaptive basis sampling converge to the true function at the same rate as full basis smoothing splines. Using simulation studies and a large-scale deep earth core-mantle boundary imaging study, we show that the proposed method outperforms a sampling method that does not use the values of response variables.

The genetic basis of gout.

Science.gov (United States)

Merriman, Tony R; Choi, Hyon K; Dalbeth, Nicola

2014-05-01

Gout results from deposition of monosodium urate (MSU) crystals. Elevated serum urate concentrations (hyperuricemia) are not sufficient for the development of disease. Genome-wide association studies (GWAS) have identified 28 loci controlling serum urate levels. The largest genetic effects are seen in genes involved in the renal excretion of uric acid, with others being involved in glycolysis. Whereas much is understood about the genetic control of serum urate levels, little is known about the genetic control of inflammatory responses to MSU crystals. Extending knowledge in this area depends on recruitment of large, clinically ascertained gout sample sets suitable for GWAS. Copyright © 2014 Elsevier Inc. All rights reserved.

Vitali systems in R^n with irregular sets

DEFF Research Database (Denmark)

Mejlbro, Leif; Topsøe, Flemming

1996-01-01

Vitali type theorems are results stating that out of a given family of sets one can select pairwise disjoint sets which fill out a "large" region. Usually one works with "regular" sets such as balls. We shall establish results with sets of a more complicated geometrical structure, e.g., Cantor......-like sets are allowed. The results are related to a generalisation of the classical notion of a differentiation basis.l They concern real n-space R^n and Lebesgue measure....

Acceptable risk as a basis for design

International Nuclear Information System (INIS)

Vrijling, J.K.; Hengel, W. van; Houben, R.J.

1998-01-01

Historically, human civilisations have striven to protect themselves against natural and man-made hazards. The degree of protection is a matter of political choice. Today this choice should be expressed in terms of risk and acceptable probability of failure to form the basis of the probabilistic design of the protection. It is additionally argued that the choice for a certain technology and the connected risk is made in a cost-benefit framework. The benefits and the costs including risk are weighed in the decision process. A set of rules for the evaluation of risk is proposed and tested in cases. The set of rules leads to technical advice in a question that has to be decided politically

Web Enabled DROLS Verity TopicSets

National Research Council Canada - National Science Library

Tong, Richard

1999-01-01

The focus of this effort has been the design and development of automatically generated TopicSets and HTML pages that provide the basis of the required search and browsing capability for DTIC's Web Enabled DROLS System...

Advanced Test Reactor Safety Basis Upgrade Lessons Learned Relative to Design Basis Verification and Safety Basis Management

International Nuclear Information System (INIS)

G. L. Sharp; R. T. McCracken

2004-01-01

The Advanced Test Reactor (ATR) is a pressurized light-water reactor with a design thermal power of 250 MW. The principal function of the ATR is to provide a high neutron flux for testing reactor fuels and other materials. The reactor also provides other irradiation services such as radioisotope production. The ATR and its support facilities are located at the Test Reactor Area of the Idaho National Engineering and Environmental Laboratory (INEEL). An audit conducted by the Department of Energy's Office of Independent Oversight and Performance Assurance (DOE OA) raised concerns that design conditions at the ATR were not adequately analyzed in the safety analysis and that legacy design basis management practices had the potential to further impact safe operation of the facility.1 The concerns identified by the audit team, and issues raised during additional reviews performed by ATR safety analysts, were evaluated through the unreviewed safety question process resulting in shutdown of the ATR for more than three months while these concerns were resolved. Past management of the ATR safety basis, relative to facility design basis management and change control, led to concerns that discrepancies in the safety basis may have developed. Although not required by DOE orders or regulations, not performing design basis verification in conjunction with development of the 10 CFR 830 Subpart B upgraded safety basis allowed these potential weaknesses to be carried forward. Configuration management and a clear definition of the existing facility design basis have a direct relation to developing and maintaining a high quality safety basis which properly identifies and mitigates all hazards and postulated accident conditions. These relations and the impact of past safety basis management practices have been reviewed in order to identify lessons learned from the safety basis upgrade process and appropriate actions to resolve possible concerns with respect to the current ATR safety

Extending quantum mechanics entails extending special relativity

International Nuclear Information System (INIS)

Aravinda, S; Srikanth, R

2016-01-01

The complementarity between signaling and randomness in any communicated resource that can simulate singlet statistics is generalized by relaxing the assumption of free will in the choice of measurement settings. We show how to construct an ontological extension for quantum mechanics (QMs) through the oblivious embedding of a sound simulation protocol in a Newtonian spacetime. Minkowski or other intermediate spacetimes are ruled out as the locus of the embedding by virtue of hidden influence inequalities. The complementarity transferred from a simulation to the extension unifies a number of results about quantum non-locality, and implies that special relativity has a different significance for the ontological model and for the operational theory it reproduces. Only the latter, being experimentally accessible, is required to be Lorentz covariant. There may be certain Lorentz non-covariant elements at the ontological level, but they will be inaccessible at the operational level in a valid extension. Certain arguments against the extendability of QM, due to Conway and Kochen (2009) and Colbeck and Renner (2012), are attributed to their assumption that the spacetime at the ontological level has Minkowski causal structure. (paper)

Numerical Methods for Solution of the Extended Linear Quadratic Control Problem

DEFF Research Database (Denmark)

Jørgensen, John Bagterp; Frison, Gianluca; Gade-Nielsen, Nicolai Fog

2012-01-01

In this paper we present the extended linear quadratic control problem, its efficient solution, and a discussion of how it arises in the numerical solution of nonlinear model predictive control problems. The extended linear quadratic control problem is the optimal control problem corresponding...... to the Karush-Kuhn-Tucker system that constitute the majority of computational work in constrained nonlinear and linear model predictive control problems solved by efficient MPC-tailored interior-point and active-set algorithms. We state various methods of solving the extended linear quadratic control problem...... and discuss instances in which it arises. The methods discussed in the paper have been implemented in efficient C code for both CPUs and GPUs for a number of test examples....

On implementation of the extended interior penalty function. [optimum structural design

Science.gov (United States)

Cassis, J. H.; Schmit, L. A., Jr.

1976-01-01

The extended interior penalty function formulation is implemented. A rational method for determining the transition between the interior and extended parts is set forth. The formulation includes a straightforward method for avoiding design points with some negative components, which are physically meaningless in structural analysis. The technique, when extended to problems involving parametric constraints, can facilitate closed form integration of the penalty terms over the most important parts of the parameter interval. The method lends itself well to the use of approximation concepts, such as design variable linking, constraint deletion and Taylor series expansions of response quantities in terms of design variables. Examples demonstrating the algorithm, in the context of planar orthogonal frames subjected to ground motion, are included.

Implementation of Steiner point of fuzzy set.

Science.gov (United States)

Liang, Jiuzhen; Wang, Dejiang

2014-01-01

This paper deals with the implementation of Steiner point of fuzzy set. Some definitions and properties of Steiner point are investigated and extended to fuzzy set. This paper focuses on establishing efficient methods to compute Steiner point of fuzzy set. Two strategies of computing Steiner point of fuzzy set are proposed. One is called linear combination of Steiner points computed by a series of crisp α-cut sets of the fuzzy set. The other is an approximate method, which is trying to find the optimal α-cut set approaching the fuzzy set. Stability analysis of Steiner point of fuzzy set is also studied. Some experiments on image processing are given, in which the two methods are applied for implementing Steiner point of fuzzy image, and both strategies show their own advantages in computing Steiner point of fuzzy set.

Extended Thermodynamics: a Theory of Symmetric Hyperbolic Field Equations

Science.gov (United States)

Müller, Ingo

2008-12-01

Extended thermodynamics is based on a set of equations of balance which are supplemented by local and instantaneous constitutive equations so that the field equations are quasi-linear first order differential equations. If the constitutive functions are subject to the requirements of the entropy principle, one may write them in symmetric hyperbolic form by a suitable choice of fields. The kinetic theory of gases, or the moment theories based on the Boltzmann equation provide an explicit example for extended thermodynamics. The theory proves its usefulness and practicality in the successful treatment of light scattering in rarefied gases. This presentation is based upon the book [1] of which the author of this paper is a co-author. For more details about the motivation and exploitation of the basic principles the interested reader is referred to that reference. It would seem that extended thermodynamics is worthy of the attention of mathematicians. It may offer them a non-trivial field of study concerning hyperbolic equations, if ever they get tired of the Burgers equation. Physicists may prefer to appreciate the success of extended thermodynamics in light scattering and to work on the open problems concerning the modification of the Navier-Stokes-Fourier theory in rarefied gases as predicted by extended thermodynamics of 13, 14, and more moments.

Dynamical theory of hadrons based upon extended particle picture

International Nuclear Information System (INIS)

Hara, Osamu

1980-01-01

An extended particle model of hadrons is discussed on the basis of the assumption that the hadrons correspond to the respective eigenstates of the internal motion of extended bodies which are considered as deformable spheres for simplicity. Such three-dimensionally extended bodies have several remarkable features. The first point is that it is allowed to make half-integer spin. The internal motion of the bodies can be described in terms of quark-like excitons. But the great difference is that these quark-like excitons obey Bose statistics. Therefore in this model, there is no positive reason to introduce the degree of freedom of color at least from the symmetry reason. The second point is that the triality must be restricted to zero. Therefore, the particles with fractional charge do not appear, and the confinement is automatic. It is assumed that the interaction among hadrons takes place due to the coupling of current carried by excited quark-like excitons. All hadron interactions are described in terms of a single coupling constant characterizing the coupling between current and intermediate field. Once the interaction Hamiltonian is given, it is straight forward to calculate scattering amplitude. High energy charge exchange scattering and the decay width of higher resonances can be understood. (Kako, I.)

A Bayesian spatial model for neuroimaging data based on biologically informed basis functions.

Science.gov (United States)

Huertas, Ismael; Oldehinkel, Marianne; van Oort, Erik S B; Garcia-Solis, David; Mir, Pablo; Beckmann, Christian F; Marquand, Andre F

2017-11-01

The dominant approach to neuroimaging data analysis employs the voxel as the unit of computation. While convenient, voxels lack biological meaning and their size is arbitrarily determined by the resolution of the image. Here, we propose a multivariate spatial model in which neuroimaging data are characterised as a linearly weighted combination of multiscale basis functions which map onto underlying brain nuclei or networks or nuclei. In this model, the elementary building blocks are derived to reflect the functional anatomy of the brain during the resting state. This model is estimated using a Bayesian framework which accurately quantifies uncertainty and automatically finds the most accurate and parsimonious combination of basis functions describing the data. We demonstrate the utility of this framework by predicting quantitative SPECT images of striatal dopamine function and we compare a variety of basis sets including generic isotropic functions, anatomical representations of the striatum derived from structural MRI, and two different soft functional parcellations of the striatum derived from resting-state fMRI (rfMRI). We found that a combination of ∼50 multiscale functional basis functions accurately represented the striatal dopamine activity, and that functional basis functions derived from an advanced parcellation technique known as Instantaneous Connectivity Parcellation (ICP) provided the most parsimonious models of dopamine function. Importantly, functional basis functions derived from resting fMRI were more accurate than both structural and generic basis sets in representing dopamine function in the striatum for a fixed model order. We demonstrate the translational validity of our framework by constructing classification models for discriminating parkinsonian disorders and their subtypes. Here, we show that ICP approach is the only basis set that performs well across all comparisons and performs better overall than the classical voxel-based approach

Extended blackout mitigation strategy for PWR

International Nuclear Information System (INIS)

Prošek, Andrej; Volkanovski, Andrija

2015-01-01

Highlights: • Equipment for mitigation of the extended blackout is investigated. • Analysis is done with deterministic safety analysis methods. • Strategy to prevent core heatup and not overfill steam generator is proposed. • Six types of reactor coolant system loss scenarios are investigated. • Pump flowrates and available start time to feed steam generators is determined. - Abstract: The accident at the Fukushima Daiichi nuclear power plant demonstrated the vulnerability of the plants on the loss of electrical power and loss of the ultimate heat sink events. A set of measures are proposed and currently implemented in response of the accident at the Fukushima Daiichi nuclear power plant. Those measures include diverse and flexible mitigation strategies that increase the defence-in-depth for beyond-design-basis scenarios. Mitigation strategies are based on the utilization of the portable equipment to provide power and water to the nuclear power plants in order to maintain or restore key safety functions. The verification of the proposed measures with the plant specific safety analyses is endorsed in the mitigation strategies. This paper investigates utilization of the turbine driven auxiliary feedwater pump (TD-AFW) or portable water injection pump for the mitigation of the event of loss of all alternate current sources and batteries (extended station blackout). Methodology for assessment of the required pump injection flow rate with the application of the standard deterministic safety analysis code is developed and presented. The required injection rate to the steam generators is calculated from the cumulative water mass injected by the turbine driven auxiliary feedwater pump in the analysed scenarios, when desired normal level is maintained automatically. The developed methodology allows assessment of the required injections rates of pump, TD-AFW or portable, for different plant configurations and number of flow rate changes. The methodology is applied

Extended blackout mitigation strategy for PWR

Energy Technology Data Exchange (ETDEWEB)

Prošek, Andrej, E-mail: andrej.prosek@ijs.si; Volkanovski, Andrija, E-mail: andrija.volkanovski@ijs.si

2015-12-15

Highlights: • Equipment for mitigation of the extended blackout is investigated. • Analysis is done with deterministic safety analysis methods. • Strategy to prevent core heatup and not overfill steam generator is proposed. • Six types of reactor coolant system loss scenarios are investigated. • Pump flowrates and available start time to feed steam generators is determined. - Abstract: The accident at the Fukushima Daiichi nuclear power plant demonstrated the vulnerability of the plants on the loss of electrical power and loss of the ultimate heat sink events. A set of measures are proposed and currently implemented in response of the accident at the Fukushima Daiichi nuclear power plant. Those measures include diverse and flexible mitigation strategies that increase the defence-in-depth for beyond-design-basis scenarios. Mitigation strategies are based on the utilization of the portable equipment to provide power and water to the nuclear power plants in order to maintain or restore key safety functions. The verification of the proposed measures with the plant specific safety analyses is endorsed in the mitigation strategies. This paper investigates utilization of the turbine driven auxiliary feedwater pump (TD-AFW) or portable water injection pump for the mitigation of the event of loss of all alternate current sources and batteries (extended station blackout). Methodology for assessment of the required pump injection flow rate with the application of the standard deterministic safety analysis code is developed and presented. The required injection rate to the steam generators is calculated from the cumulative water mass injected by the turbine driven auxiliary feedwater pump in the analysed scenarios, when desired normal level is maintained automatically. The developed methodology allows assessment of the required injections rates of pump, TD-AFW or portable, for different plant configurations and number of flow rate changes. The methodology is applied

Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde.

Science.gov (United States)

Morgan, W James; Matthews, Devin A; Ringholm, Magnus; Agarwal, Jay; Gong, Justin Z; Ruud, Kenneth; Allen, Wesley D; Stanton, John F; Schaefer, Henry F

2018-03-13

Geometric energy derivatives which rely on core-corrected focal-point energies extrapolated to the complete basis set (CBS) limit of coupled cluster theory with iterative and noniterative quadruple excitations, CCSDTQ and CCSDT(Q), are used as elements of molecular gradients and, in the case of CCSDT(Q), expansion coefficients of an anharmonic force field. These gradients are used to determine the CCSDTQ/CBS and CCSDT(Q)/CBS equilibrium structure of the S 0 ground state of H 2 CO where excellent agreement is observed with previous work and experimentally derived results. A fourth-order expansion about this CCSDT(Q)/CBS reference geometry using the same level of theory produces an exceptional level of agreement to spectroscopically observed vibrational band origins with a MAE of 0.57 cm -1 . Second-order vibrational perturbation theory (VPT2) and variational discrete variable representation (DVR) results are contrasted and discussed. Vibration-rotation, anharmonicity, and centrifugal distortion constants from the VPT2 analysis are reported and compared to previous work. Additionally, an initial application of a sum-over-states fourth-order vibrational perturbation theory (VPT4) formalism is employed herein, utilizing quintic and sextic derivatives obtained with a recursive algorithmic approach for response theory.

The investigation of the non-orthogonal basis expansion method for a three-fermion system

International Nuclear Information System (INIS)

Baoqiu Chen; Kentucky Univ., Lexington, KY

1992-01-01

In this paper, the non-orthogonal basis expansion method has been extended to solve a three-fermion system. The radial wavefunction of such a system is expanded in terms of a non-orthogonal Gaussian basis. All matrix elements of the Hamiltonian, including the central, tensor and spin-orbit potentials are derived in analytical forms. The new method simplifies the three-body system calculations, which are usually rather tedious by other methods. The method can be used to calculate energies for both the ground state and low excited states and has been used further to investigate the other nuclear properties of a three-body system such as Λ 3 H. (Author)

Investigation of confined hydrogen atom in spherical cavity, using B-splines basis set

Directory of Open Access Journals (Sweden)

M Barezi

2011-03-01

Full Text Available Studying confined quantum systems (CQS is very important in nano technology. One of the basic CQS is a hydrogen atom confined in spherical cavity. In this article, eigenenergies and eigenfunctions of hydrogen atom in spherical cavity are calculated, using linear variational method. B-splines are used as basis functions, which can easily construct the trial wave functions with appropriate boundary conditions. The main characteristics of B-spline are its high localization and its flexibility. Besides, these functions have numerical stability and are able to spend high volume of calculation with good accuracy. The energy levels as function of cavity radius are analyzed. To check the validity and efficiency of the proposed method, extensive convergence test of eigenenergies in different cavity sizes has been carried out.

Methodological basis for the optimization of a marine sea-urchin embryo test (SET) for the ecological assessment of coastal water quality.

Science.gov (United States)

Saco-Alvarez, Liliana; Durán, Iria; Ignacio Lorenzo, J; Beiras, Ricardo

2010-05-01

The sea-urchin embryo test (SET) has been frequently used as a rapid, sensitive, and cost-effective biological tool for marine monitoring worldwide, but the selection of a sensitive, objective, and automatically readable endpoint, a stricter quality control to guarantee optimum handling and biological material, and the identification of confounding factors that interfere with the response have hampered its widespread routine use. Size increase in a minimum of n=30 individuals per replicate, either normal larvae or earlier developmental stages, was preferred to observer-dependent, discontinuous responses as test endpoint. Control size increase after 48 h incubation at 20 degrees C must meet an acceptability criterion of 218 microm. In order to avoid false positives minimums of 32 per thousand salinity, 7 pH and 2mg/L oxygen, and a maximum of 40 microg/L NH(3) (NOEC) are required in the incubation media. For in situ testing size increase rates must be corrected on a degree-day basis using 12 degrees C as the developmental threshold. Copyright 2010 Elsevier Inc. All rights reserved.

Explorations of the extended ncKP hierarchy

International Nuclear Information System (INIS)

Dimakis, Aristophanes; Mueller-Hoissen, Folkert

2004-01-01

A recently obtained extension (xncKP) of the Moyal-deformed KP hierarchy (ncKP hierarchy) by a set of evolution equations in the Moyal-deformation parameters is further explored. Formulae are derived to compute these equations efficiently. Reductions of the xncKP hierarchy are treated, in particular to the extended ncKdV and ncBoussinesq hierarchies. Furthermore, a good part of the Sato formalism for the KP hierarchy is carried over to the generalized framework. In particular, the well-known bilinear identity theorem for the KP hierarchy, expressed in terms of the (formal) Baker-Akhiezer function, extends to the xncKP hierarchy. Moreover, it is demonstrated that N-soliton solutions of the ncKP equation are also solutions of the first few deformation equations. This is shown to be related to the existence of certain families of algebraic identities

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit

Science.gov (United States)

Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias

2007-11-01

The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second order Møller-Plesset perturbation theory (MP2). Errors from basis set incompleteness have been minimized in both the MP2 reference data and the DFT calculations, thus enabling a consistent systematic evaluation of the true performance of the tested functionals. Among all the functionals considered, the hybrid X3LYP and PBE0 functionals offer the best performance and among the nonhybrid generalized gradient approximation functionals, mPWLYP and PBE1W perform best. The popular BLYP and B3LYP functionals consistently underbind and PBE and PW91 display rather variable performance with cluster size.

Markov set-chains

CERN Document Server

Hartfiel, Darald J

1998-01-01

In this study extending classical Markov chain theory to handle fluctuating transition matrices, the author develops a theory of Markov set-chains and provides numerous examples showing how that theory can be applied. Chapters are concluded with a discussion of related research. Readers who can benefit from this monograph are those interested in, or involved with, systems whose data is imprecise or that fluctuate with time. A background equivalent to a course in linear algebra and one in probability theory should be sufficient.

Efficient G0W0 using localized basis sets: a benchmark for molecules

Science.gov (United States)

Koval, Petr; Per Ljungberg, Mathias; Sanchez-Portal, Daniel

Electronic structure calculations within Hedin's GW approximation are becoming increasingly accessible to the community. In particular, as it has been shown earlier and we confirm by calculations using our MBPT_LCAO package, the computational cost of the so-called G0W0 can be made comparable to the cost of a regular Hartree-Fock calculation. In this work, we study the performance of our new implementation of G0W0 to reproduce the ionization potentials of all 117 closed-shell molecules belonging to the G2/97 test set, using a pseudo-potential starting point provided by the popular density-functional package SIESTA. Moreover, the ionization potentials and electron affinities of a set of 24 acceptor molecules are compared to experiment and to reference all-electron calculations. PK: Guipuzcoa Fellow; PK,ML,DSP: Deutsche Forschungsgemeinschaft (SFB1083); PK,DSP: MINECO MAT2013-46593-C6-2-P.

Method for phenotypic detection of extended-spectrum beta-lactamases in enterobacter species in the routine clinical setting

NARCIS (Netherlands)

Stuart, J.C.; Diederen, B.; Al Naiemi, N.; Fluit, A.; Arents, N.; Thijsen, S.; Vlaminckx, B.; Mouton, J.W.; Leverstein-van Hall, M.

2011-01-01

In 271 Enterobacter blood culture isolates from 12 hospitals, extended-spectrum beta-lactamase (ESBL) prevalence varied between 0% and 30% per hospital. High prevalence was associated with dissemination, indicating the potential relevance of infection control measures. Screening with cefepime or

ALWR utility requirements - A technical basis for updated emergency planning

International Nuclear Information System (INIS)

Leaver, David E.W.; DeVine, John C. Jr.; Santucci, Joseph

2004-01-01

U.S. utilities, with substantial support from international utilities, are developing a comprehensive set of design requirements in the form of a Utility Requirements Document (URD) as part of an industry wide effort to establish a technical foundation for the next generation of light water reactors. A key aspect of the URD is a set of severe accident-related design requirements which have been developed to provide a technical basis for updated emergency planning for the ALWR. The technical basis includes design criteria for containment performance and offsite dose during severe accident conditions. An ALWR emergency planning concept is being developed which reflects this severe accident capability. The main conclusion from this work is that the likelihood and consequences of a severe accident for an ALWR are fundamentally different from that assumed in the technical basis for existing emergency planning requirements, at least in the U.S. The current technical understanding of severe accident risk is greatly improved compared to that available when the existing U.S. emergency planning requirements were established nearly 15 years ago, and the emerging ALWR designs have superior core damage prevention and severe accident mitigation capability. Thus, it is reasonable and prudent to reflect this design capability in the emergency planning requirements for the ALWR. (author)

Extended heart failure clinic follow-up in low-risk patients

DEFF Research Database (Denmark)

Schou, Morten; Gustafsson, Finn; Videbaek, Lars

2013-01-01

BackgroundOutpatient follow-up in specialized heart failure clinics (HFCs) is recommended by current guidelines and implemented in most European countries, but the optimal duration of HFC programmes has not been established. Nor is it known whether all or only high-risk patients, e.g. identified...... by NT-proBNP, might benefit from an extended HFC follow-up.Methods and resultsIn a multi-centre setting, we randomly assigned 921 clinically stable systolic heart failure (HF) outpatients on optimal medical therapy to undergo either an extended follow-up in the HFC (n = 461) or referral back...

Influence of basis-set size on the X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B Σ 1 /2 +2 potential-energy curves, A Π 3 /2 2 vibrational energies, and D1 and D2 line shapes of Rb+He

Science.gov (United States)

Blank, L. Aaron; Sharma, Amit R.; Weeks, David E.

2018-03-01

The X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B2Σ1/2 + potential-energy curves for Rb+He are computed at the spin-orbit multireference configuration interaction level of theory using a hierarchy of Gaussian basis sets at the double-zeta (DZ), triple-zeta (TZ), and quadruple-zeta (QZ) levels of valence quality. Counterpoise and Davidson-Silver corrections are employed to remove basis-set superposition error and ameliorate size-consistency error. An extrapolation is performed to obtain a final set of potential-energy curves in the complete basis-set (CBS) limit. This yields four sets of systematically improved X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B2Σ1/2 + potential-energy curves that are used to compute the A Π 3 /2 2 bound vibrational energies, the position of the D2 blue satellite peak, and the D1 and D2 pressure broadening and shifting coefficients, at the DZ, TZ, QZ, and CBS levels. Results are compared with previous calculations and experimental observation.

Extended objects

International Nuclear Information System (INIS)

Creutz, M.

1976-01-01

After some disconnected comments on the MIT bag and string models for extended hadrons, I review current understanding of extended objects in classical conventional relativistic field theories and their quantum mechanical interpretation

Evaluation of the Volatility Basis-Set Approach for Modeling Primary and Secondary Organic Aerosol in the Mexico City Metropolitan Area

Science.gov (United States)

Tsimpidi, A. P.; Karydis, V. A.; Pandis, S. N.; Zavala, M.; Lei, W.; Molina, L. T.

2007-12-01

Anthropogenic air pollution is an increasingly serious problem for public health, agriculture, and global climate. Organic material (OM) contributes ~ 20-50% to the total fine aerosol mass at continental mid-latitudes. Although OM accounts for a large fraction of PM2.5 concentration worldwide, the contributions of primary and secondary organic aerosol have been difficult to quantify. In this study, new primary and secondary organic aerosol modules were added to PMCAMx, a three dimensional chemical transport model (Gaydos et al., 2007), for use with the SAPRC99 chemistry mechanism (Carter, 2000; ENVIRON, 2006) based on recent smog chamber studies (Robinson et al., 2007). The new modeling framework is based on the volatility basis-set approach (Lane et al., 2007): both primary and secondary organic components are assumed to be semivolatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. The emission inventory, which uses as starting point the MCMA 2004 official inventory (CAM, 2006), is modified and the primary organic aerosol (POA) emissions are distributed by volatility based on dilution experiments (Robinson et al., 2007). Sensitivity tests where POA is considered as nonvolatile and POA and SOA as chemically reactive are also described. In all cases PMCAMx is applied in the Mexico City Metropolitan Area during March 2006. The modeling domain covers a 180x180x6 km region in the MCMA with 3x3 km grid resolution. The model predictions are compared with Aerodyne's Aerosol Mass Spectrometry (AMS) observations from the MILAGRO Campaign. References Robinson, A. L.; Donahue, N. M.; Shrivastava, M. K.; Weitkamp, E. A.; Sage, A. M.; Grieshop, A. P.; Lane, T. E.; Pandis, S. N.; Pierce, J. R., 2007. Rethinking organic aerosols: semivolatile emissions and photochemical aging. Science 315, 1259-1262. Gaydos, T. M.; Pinder, R. W.; Koo, B.; Fahey, K. M.; Pandis, S. N., 2007. Development and application of a three- dimensional aerosol

Multivariate extended skew-t distributions and related families

KAUST Repository

Arellano-Valle, Reinaldo B.

2010-12-01

A class of multivariate extended skew-t (EST) distributions is introduced and studied in detail, along with closely related families such as the subclass of extended skew-normal distributions. Besides mathematical tractability and modeling flexibility in terms of both skewness and heavier tails than the normal distribution, the most relevant properties of the EST distribution include closure under conditioning and ability to model lighter tails as well. The first part of the present paper examines probabilistic properties of the EST distribution, such as various stochastic representations, marginal and conditional distributions, linear transformations, moments and in particular Mardia’s measures of multivariate skewness and kurtosis. The second part of the paper studies statistical properties of the EST distribution, such as likelihood inference, behavior of the profile log-likelihood, the score vector and the Fisher information matrix. Especially, unlike the extended skew-normal distribution, the Fisher information matrix of the univariate EST distribution is shown to be non-singular when the skewness is set to zero. Finally, a numerical application of the conditional EST distribution is presented in the context of confidential data perturbation.

Multivariate extended skew-t distributions and related families

KAUST Repository

Arellano-Valle, Reinaldo B.; Genton, Marc G.

2010-01-01

A class of multivariate extended skew-t (EST) distributions is introduced and studied in detail, along with closely related families such as the subclass of extended skew-normal distributions. Besides mathematical tractability and modeling flexibility in terms of both skewness and heavier tails than the normal distribution, the most relevant properties of the EST distribution include closure under conditioning and ability to model lighter tails as well. The first part of the present paper examines probabilistic properties of the EST distribution, such as various stochastic representations, marginal and conditional distributions, linear transformations, moments and in particular Mardia’s measures of multivariate skewness and kurtosis. The second part of the paper studies statistical properties of the EST distribution, such as likelihood inference, behavior of the profile log-likelihood, the score vector and the Fisher information matrix. Especially, unlike the extended skew-normal distribution, the Fisher information matrix of the univariate EST distribution is shown to be non-singular when the skewness is set to zero. Finally, a numerical application of the conditional EST distribution is presented in the context of confidential data perturbation.

Handbook of Gaussian basis sets

International Nuclear Information System (INIS)

Poirier, R.; Kari, R.; Csizmadia, I.G.

1985-01-01

A collection of a large body of information is presented useful for chemists involved in molecular Gaussian computations. Every effort has been made by the authors to collect all available data for cartesian Gaussian as found in the literature up to July of 1984. The data in this text includes a large collection of polarization function exponents but in this case the collection is not complete. Exponents for Slater type orbitals (STO) were included for completeness. This text offers a collection of Gaussian exponents primarily without criticism. (Auth.)

EXTENDED SPEECH EMOTION RECOGNITION AND PREDICTION

Directory of Open Access Journals (Sweden)

Theodoros Anagnostopoulos

2014-11-01

Full Text Available Humans are considered to reason and act rationally and that is believed to be their fundamental difference from the rest of the living entities. Furthermore, modern approaches in the science of psychology underline that humans as a thinking creatures are also sentimental and emotional organisms. There are fifteen universal extended emotions plus neutral emotion: hot anger, cold anger, panic, fear, anxiety, despair, sadness, elation, happiness, interest, boredom, shame, pride, disgust, contempt and neutral position. The scope of the current research is to understand the emotional state of a human being by capturing the speech utterances that one uses during a common conversation. It is proved that having enough acoustic evidence available the emotional state of a person can be classified by a set of majority voting classifiers. The proposed set of classifiers is based on three main classifiers: kNN, C4.5 and SVM RBF Kernel. This set achieves better performance than each basic classifier taken separately. It is compared with two other sets of classifiers: one-against-all (OAA multiclass SVM with Hybrid kernels and the set of classifiers which consists of the following two basic classifiers: C5.0 and Neural Network. The proposed variant achieves better performance than the other two sets of classifiers. The paper deals with emotion classification by a set of majority voting classifiers that combines three certain types of basic classifiers with low computational complexity. The basic classifiers stem from different theoretical background in order to avoid bias and redundancy which gives the proposed set of classifiers the ability to generalize in the emotion domain space.

Who's in Charge? Leadership and Culture in Extended Service Contexts

Science.gov (United States)

Close, Paul; Wainwright, Jonathan

2010-01-01

This paper examines the importance of understanding different organisational and professional cultures for leaders in extended service settings. It begins with a critical review of key concepts and debates in the organisational culture literature and then shows how different professional groups (education, health and social services) have adopted…

Charge transfer interaction using quasiatomic minimal-basis orbitals in the effective fragment potential method

International Nuclear Information System (INIS)

Xu, Peng; Gordon, Mark S.

2013-01-01

The charge transfer (CT) interaction, the most time-consuming term in the general effective fragment potential method, is made much more computationally efficient. This is accomplished by the projection of the quasiatomic minimal-basis-set orbitals (QUAMBOs) as the atomic basis onto the self-consistent field virtual molecular orbital (MO) space to select a subspace of the full virtual space called the valence virtual space. The diagonalization of the Fock matrix in terms of QUAMBOs recovers the canonical occupied orbitals and, more importantly, gives rise to the valence virtual orbitals (VVOs). The CT energies obtained using VVOs are generally as accurate as those obtained with the full virtual space canonical MOs because the QUAMBOs span the valence part of the virtual space, which can generally be regarded as “chemically important.” The number of QUAMBOs is the same as the number of minimal-basis MOs of a molecule. Therefore, the number of VVOs is significantly smaller than the number of canonical virtual MOs, especially for large atomic basis sets. This leads to a dramatic decrease in the computational cost

On what basis are medical cost-effectiveness thresholds set? Clashing opinions and an absence of data: a systematic review.

Science.gov (United States)

Cameron, David; Ubels, Jasper; Norström, Fredrik

2018-01-01

The amount a government should be willing to invest in adopting new medical treatments has long been under debate. With many countries using formal cost-effectiveness (C/E) thresholds when examining potential new treatments and ever-growing medical costs, accurately setting the level of a C/E threshold can be essential for an efficient healthcare system. The aim of this systematic review is to describe the prominent approaches to setting a C/E threshold, compile available national-level C/E threshold data and willingness-to-pay (WTP) data, and to discern whether associations exist between these values, gross domestic product (GDP) and health-adjusted life expectancy (HALE). This review further examines current obstacles faced with the presently available data. A systematic review was performed to collect articles which have studied national C/E thresholds and willingness-to-pay (WTP) per quality-adjusted life year (QALY) in the general population. Associations between GDP, HALE, WTP, and C/E thresholds were analyzed with correlations. Seventeen countries were identified from nine unique sources to have formal C/E thresholds within our inclusion criteria. Thirteen countries from nine sources were identified to have WTP per QALY data within our inclusion criteria. Two possible associations were identified: C/E thresholds with HALE (quadratic correlation of 0.63), and C/E thresholds with GDP per capita (polynomial correlation of 0.84). However, these results are based on few observations and therefore firm conclusions cannot be made. Most national C/E thresholds identified in our review fall within the WHO's recommended range of one-to-three times GDP per capita. However, the quality and quantity of data available regarding national average WTP per QALY, opportunity costs, and C/E thresholds is poor in comparison to the importance of adequate investment in healthcare. There exists an obvious risk that countries might either over- or underinvest in healthcare if they

On periodic and chaotic regions in the Mandelbrot set

International Nuclear Information System (INIS)

Pastor, G.; Romera, M.; Alvarez, G.; Arroyo, D.; Montoya, F.

2007-01-01

We show here in a graphic and simple way the relation between the periodic and chaotic regions in the Mandelbrot set. Since the relation between the periodic and chaotic regions in a one-dimensional (1D) quadratic set is already well known, we shall base on it to extend the results to the Mandelbrot set. We shall see that in the same way as the hyperbolic components of the period-doubling cascade determines the chaotic bands structure in 1D quadratic sets, the periodic region determines the chaotic region in the Mandelbrot set

General description of transverse mode Bessel beams and construction of basis Bessel fields

Science.gov (United States)

Wang, Jia Jie; Wriedt, Thomas; Lock, James A.; Jiao, Yong Chang

2017-07-01

Based on an analysis of polarized Bessel beams using the Hertz vector potentials and the angular spectrum representation (ASR), a general description of transverse mode Bessel beams is proposed. As opposed to the cases of linearly and circularly polarized Bessel beams, the magnetic and electric fields of a Bessel beam in a transverse mode are orthogonal to each other. Both sets of fields together form a complete set of basis Bessel fields, in terms of which an arbitrary Bessel beam can be regarded as a linear combination. The completeness of the basis Bessel fields is analyzed from the perspectives of waveguide theory and vector wave functions. Decompositions of linearly polarized, circularly polarized, and circularly symmetric n-order Bessel beams in terms of basis Bessel fields are given. The results presented in this paper provide a fresh perspective on the description of Bessel beams, which are useful in casting insights into the experimental generation of Bessel beams and the interpretation of light scattering-related problems in practice.

Venusian extended ejecta deposits as time-stratigraphic markers

Science.gov (United States)

Izenberg, Noam R.

1992-01-01

most of the ambiguous cases. Results from the preliminary survey indicate that extended ejecta deposits are effective time-statigraphic markers for the localities. If stratigraphic relationships between the deposits and surrounding units are studied on a case-by-case basis over the whole planet, they should provide useful constraints on Venus history and development of the surface through time. The continuation of the research will expand the study to include the entire crater population and the Magellan emissivity, altimetry, reflectivity, and rms slope datasets.

Non-extendability of semilattice-valued measures on partially ordered sets

CERN Document Server

Wehrung, F

2005-01-01

For a distributive join-semilattice S with zero, a S-valued poset measure on a poset P is a map m:PxP->S such that m(x,z) S, for a larger poset P*, such that for all a,b in S and all x <= y in P*, m*(y,x)=avb implies that there are a positive integer n and a decomposition x=z\\_0 <= z\\_1 <= ... <= z\\_n=y in P* such that either m*(z\\_{i+1},z\\_i) <= a or m*(z\\_{i+1},z\\_i) <= b, for all i < n. In this note we prove that this is not possible as a rule, even in case the poset P we start with is a chain and S has size $\\aleph\\_1$. The proof uses a "monotone refinement property" that holds in S provided S is either a lattice, or countable, or strongly distributive, but fails for our counterexample. This strongly contrasts with the analogue problem for distances on (discrete) sets, which is known to have a positive (and even functorial) solution.

SIS - Species and Stock Administrative Data Set

Data.gov (United States)

National Oceanic and Atmospheric Administration, Department of Commerce — The Species and Stock Administrative data set within the Species Information System (SIS) defines entities within the database that serve as the basis for recording...

Utilização do FAST-Estendido (EFAST-Extended Focused Assessment with Sonography for Trauma em terapia intensiva Usefulness of Extended-FAST (EFAST-Extended Focused Assessment with Sonography for Trauma in critical care setting

Directory of Open Access Journals (Sweden)

Uri Adrian Prync Flato

2010-09-01

diagnosis and monitoring, lead to the development o the FAST (Focused Assessment with Sonography for Trauma protocol, aimed to be used both in the emergency and intensive care unit settings. Due to its reproducibility, lack of radiation exposure, and bedside feasibility, this technology is being increasingly accepted. A new protocol extension, the Extended-FAST, provides valuable information for improved patients' management, extending its availability from the abdominal conditions to other diagnosis such as hemothorax, pleural effusion and pneumothorax. We must underline that this technique is able to replace computed tomography and diagnostic peritoneal wash, and do not delay surgical procedure instead of perform this exam . Thus, its careful appraisal in connection with the clinical information should guide the therapeutic approaches, specially in inhospitable sites such as intensive care units in war zones, rural or distant places, were other imagery methods are not available.

Mechanical Design of Odin, an Extendable Heterogeneous Deformable Modular Robot

DEFF Research Database (Denmark)

Lyder, Andreas; Garcia, Ricardo Franco Mendoza; Støy, Kasper

2008-01-01

Highly sophisticated animals consist of a set of heterogenous modules decided by nature so that they can survive in a complex environment. In this paper we present a new modular robot inspired by biology called Odin. The Odin robot is based on a deformable lattice and consists of an extendable se...

A bispectral q-hypergeometric basis for a class of quantum integrable models

Science.gov (United States)

Baseilhac, Pascal; Martin, Xavier

2018-01-01

For the class of quantum integrable models generated from the q-Onsager algebra, a basis of bispectral multivariable q-orthogonal polynomials is exhibited. In the first part, it is shown that the multivariable Askey-Wilson polynomials with N variables and N + 3 parameters introduced by Gasper and Rahman [Dev. Math. 13, 209 (2005)] generate a family of infinite dimensional modules for the q-Onsager algebra, whose fundamental generators are realized in terms of the multivariable q-difference and difference operators proposed by Iliev [Trans. Am. Math. Soc. 363, 1577 (2011)]. Raising and lowering operators extending those of Sahi [SIGMA 3, 002 (2007)] are also constructed. In the second part, finite dimensional modules are constructed and studied for a certain class of parameters and if the N variables belong to a discrete support. In this case, the bispectral property finds a natural interpretation within the framework of tridiagonal pairs. In the third part, eigenfunctions of the q-Dolan-Grady hierarchy are considered in the polynomial basis. In particular, invariant subspaces are identified for certain conditions generalizing Nepomechie's relations. In the fourth part, the analysis is extended to the special case q = 1. This framework provides a q-hypergeometric formulation of quantum integrable models such as the open XXZ spin chain with generic integrable boundary conditions (q ≠ 1).

The Topological Basis Realization for Six Qubits and the Corresponding Heisenberg Spin -{1/2} Chain Model

Science.gov (United States)

Yang, Qi; Cao, Yue; Chen, Shiyin; Teng, Yue; Meng, Yanli; Wang, Gangcheng; Sun, Chunfang; Xue, Kang

2018-03-01

In this paper, we construct a new set of orthonormal topological basis states for six qubits with the topological single loop d = 2. By acting on the subspace, we get a new five-dimensional (5D) reduced matrix. In addition, it is shown that the Heisenberg XXX spin-1/2 chain of six qubits can be constructed from the Temperley-Lieb algebra (TLA) generator, both the energy ground state and the spin singlet states of the system can be described by the set of topological basis states.

The Topological Basis Realization for Six Qubits and the Corresponding Heisenberg Spin-1/2 Chain Model

Science.gov (United States)

Yang, Qi; Cao, Yue; Chen, Shiyin; Teng, Yue; Meng, Yanli; Wang, Gangcheng; Sun, Chunfang; Xue, Kang

2018-06-01

In this paper, we construct a new set of orthonormal topological basis states for six qubits with the topological single loop d = 2. By acting on the subspace, we get a new five-dimensional (5 D) reduced matrix. In addition, it is shown that the Heisenberg XXX spin-1/2 chain of six qubits can be constructed from the Temperley-Lieb algebra (TLA) generator, both the energy ground state and the spin singlet states of the system can be described by the set of topological basis states.

Surface interpolation with radial basis functions for medical imaging

International Nuclear Information System (INIS)

Carr, J.C.; Beatson, R.K.; Fright, W.R.

1997-01-01

Radial basis functions are presented as a practical solution to the problem of interpolating incomplete surfaces derived from three-dimensional (3-D) medical graphics. The specific application considered is the design of cranial implants for the repair of defects, usually holes, in the skull. Radial basis functions impose few restrictions on the geometry of the interpolation centers and are suited to problems where interpolation centers do not form a regular grid. However, their high computational requirements have previously limited their use to problems where the number of interpolation centers is small (<300). Recently developed fast evaluation techniques have overcome these limitations and made radial basis interpolation a practical approach for larger data sets. In this paper radial basis functions are fitted to depth-maps of the skull's surface, obtained from X-ray computed tomography (CT) data using ray-tracing techniques. They are used to smoothly interpolate the surface of the skull across defect regions. The resulting mathematical description of the skull's surface can be evaluated at any desired resolution to be rendered on a graphics workstation or to generate instructions for operating a computer numerically controlled (CNC) mill

Qudit-Basis Universal Quantum Computation Using χ(2 ) Interactions

Science.gov (United States)

Niu, Murphy Yuezhen; Chuang, Isaac L.; Shapiro, Jeffrey H.

2018-04-01

We prove that universal quantum computation can be realized—using only linear optics and χ(2 ) (three-wave mixing) interactions—in any (n +1 )-dimensional qudit basis of the n -pump-photon subspace. First, we exhibit a strictly universal gate set for the qubit basis in the one-pump-photon subspace. Next, we demonstrate qutrit-basis universality by proving that χ(2 ) Hamiltonians and photon-number operators generate the full u (3 ) Lie algebra in the two-pump-photon subspace, and showing how the qutrit controlled-Z gate can be implemented with only linear optics and χ(2 ) interactions. We then use proof by induction to obtain our general qudit result. Our induction proof relies on coherent photon injection or subtraction, a technique enabled by χ(2 ) interaction between the encoding modes and ancillary modes. Finally, we show that coherent photon injection is more than a conceptual tool, in that it offers a route to preparing high-photon-number Fock states from single-photon Fock states.

Qudit-Basis Universal Quantum Computation Using χ^{(2)} Interactions.

Science.gov (United States)

Niu, Murphy Yuezhen; Chuang, Isaac L; Shapiro, Jeffrey H

2018-04-20

We prove that universal quantum computation can be realized-using only linear optics and χ^{(2)} (three-wave mixing) interactions-in any (n+1)-dimensional qudit basis of the n-pump-photon subspace. First, we exhibit a strictly universal gate set for the qubit basis in the one-pump-photon subspace. Next, we demonstrate qutrit-basis universality by proving that χ^{(2)} Hamiltonians and photon-number operators generate the full u(3) Lie algebra in the two-pump-photon subspace, and showing how the qutrit controlled-Z gate can be implemented with only linear optics and χ^{(2)} interactions. We then use proof by induction to obtain our general qudit result. Our induction proof relies on coherent photon injection or subtraction, a technique enabled by χ^{(2)} interaction between the encoding modes and ancillary modes. Finally, we show that coherent photon injection is more than a conceptual tool, in that it offers a route to preparing high-photon-number Fock states from single-photon Fock states.

Extended BRS and anti-BRS symmetries in N=2 harmonic superspace

International Nuclear Information System (INIS)

Lhallabi, T.; Saidi, E.H.

1986-08-01

The full set of extended BRS and anti-BRS symmetries are derived for components of superconnection and gauge superfield using the N=2 harmonic superspace. The quantization of N=2 supersymmetric theory is developed and the proof of its gauge invariance is presented. (author)

Unraveling gravity beyond Einstein with extended test bodies

International Nuclear Information System (INIS)

Puetzfeld, Dirk; Obukhov, Yuri N.

2013-01-01

The motion of test bodies in gravity is tightly linked to the conservation laws. This well-known fact in the context of General Relativity is also valid for gravitational theories which go beyond Einstein's theory. Here we derive the equations of motion for test bodies for a very large class of gravitational theories with a general nonminimal coupling to matter. These equations form the basis for future systematic tests of alternative gravity theories. Our treatment is covariant and generalizes the classic Mathisson–Papapetrou–Dixon result for spinning (extended) test bodies. The equations of motion for structureless test bodies turn out to be surprisingly simple, despite the very general nature of the theories considered.

On the Gabor frame set for compactly supported continuous functions

DEFF Research Database (Denmark)

Christensen, Ole; Kim, Hong Oh; Kim, Rae Young

2016-01-01

We identify a class of continuous compactly supported functions for which the known part of the Gabor frame set can be extended. At least for functions with support on an interval of length two, the curve determining the set touches the known obstructions. Easy verifiable sufficient conditions fo...

Extending Primitive Spatial Data Models to Include Semantics

Science.gov (United States)

Reitsma, F.; Batcheller, J.

2009-04-01

Our traditional geospatial data model involves associating some measurable quality, such as temperature, or observable feature, such as a tree, with a point or region in space and time. When capturing data we implicitly subscribe to some kind of conceptualisation. If we can make this explicit in an ontology and associate it with the captured data, we can leverage formal semantics to reason with the concepts represented in our spatial data sets. To do so, we extend our fundamental representation of geospatial data in a data model by including a URI in our basic data model that links it to our ontology defining our conceptualisation, We thus extend Goodchild et al's geo-atom [1] with the addition of a URI: (x, Z, z(x), URI) . This provides us with pixel or feature level knowledge and the ability to create layers of data from a set of pixels or features that might be drawn from a database based on their semantics. Using open source tools, we present a prototype that involves simple reasoning as a proof of concept. References [1] M.F. Goodchild, M. Yuan, and T.J. Cova. Towards a general theory of geographic representation in gis. International Journal of Geographical Information Science, 21(3):239-260, 2007.

Perspectives on extended Deterrence

International Nuclear Information System (INIS)

Tertrais, Bruno; Yost, David S.; Bunn, Elaine; Lee, Seok-soo; Levite, Ariel e.; Russell, James A.; Hokayem, Emile; Kibaroglu, Mustafa; Schulte, Paul; Thraenert, Oliver; Kulesa, Lukasz

2010-05-01

In November 2009, the Foundation for Strategic Research (Fondation pour la recherche strategique, FRS) convened a workshop on 'The Future of extended Deterrence', which included the participation of some of the best experts of this topic, from the United States, Europe, the Middle East and East Asia, as well as French and NATO officials. This document brings together the papers prepared for this seminar. Several of them were updated after the publication in April 2010 of the US Nuclear Posture Review. The seminar was organized with the support of the French Atomic energy Commission (Commissariat a l'energie atomique - CEA). Content: 1 - The future of extended deterrence: a brainstorming paper (Bruno Tertrais); 2 - US extended deterrence in NATO and North-East Asia (David S. Yost); 3 - The future of US extended deterrence (Elaine Bunn); 4 - The future of extended deterrence: a South Korean perspective (Seok-soo Lee); 5 - Reflections on extended deterrence in the Middle East (Ariel e. Levite); 6 - extended deterrence, security guarantees and nuclear weapons: US strategic and policy conundrums in the Gulf (James A. Russell); 7 - extended deterrence in the Gulf: a bridge too far? (Emile Hokayem); 8 - The future of extended deterrence: the case of Turkey (Mustafa Kibaroglu); 9 - The future of extended deterrence: a UK view (Paul Schulte); 10 - NATO and extended deterrence (Oliver Thraenert); 11 - extended deterrence and assurance in Central Europe (Lukasz Kulesa)

Extended pure Yang-Mills gauge theories with scalar and tensor gauge fields

International Nuclear Information System (INIS)

Gabrielli, E.

1991-01-01

The usual abelian gauge theory is extended to an interacting Yang-Mills-like theory containing vector, scalar and tensor gauge fields. These gauge fields are seen as components along the Clifford algebra basis of a gauge vector-spinorial field. Scalar fields φ naturally coupled to vector and tensor fields have been found, leading to a natural φ 4 coupling in the lagrangian. The full expression of the lagrangian for the euclidean version of the theory is given. (orig.)

Extended Emotions

DEFF Research Database (Denmark)

Krueger, Joel; Szanto, Thomas

2016-01-01

beyond the neurophysiological confines of organisms; some even argue that emotions can be socially extended and shared by multiple agents. Call this the extended emotions thesis (ExE). In this article, we consider different ways of understanding ExE in philosophy, psychology, and the cognitive sciences...

42 CFR 403.764 - Basis and purpose of religious nonmedical health care institutions providing home service.

Science.gov (United States)

2010-10-01

... care institutions providing home service. 403.764 Section 403.764 Public Health CENTERS FOR MEDICARE... Basis and purpose of religious nonmedical health care institutions providing home service. (a) Basis... and 1878 of the Act regarding Medicare payment for items and services provided in the home setting...

Exploring extended scope of practice in dietetics: A systems approach.

Science.gov (United States)

Ryan, Dominique; Pelly, Fiona; Purcell, Elizabeth

2017-09-01

The aim of this study was to explore health professionals' perceptions of an extended scope of a practice clinic, and develop a framework using a systems approach to facilitate extended scope models across various health settings. A qualitative investigation using semi-structured interviews with four health professionals involved in an extended scope dietitian-led gastroenterology clinic in a hospital in regional Queensland was conducted. A case study design was utilised to investigate interviewees' perceptions of the clinic. Participants were conveniently, purposively sampled. Transcript analysis involved a descriptive analytical approach. Interviewee responses were coded and categorised into themes, and investigator triangulation was used to ensure consistency between individual analyses. A secondary interpretative analysis was conducted where relationships between key themes were mapped to the Systems Engineering Initiative for Patient Safety work system model. Interviewees identified various factors as vital inputs to the work system. These were categorised into the four key elements: stakeholder support, resources, planning and the dietitian. Clinic outcomes were categorised into the impact on four key groups: patients, the dietitian, the multidisciplinary team and the health system. Mapping of the relationships between inputs and outcomes resulted in an implementation framework for extended scope of practice. Extended scope of practice in dietetics may provide positive outcomes for various stakeholders. However, further development of extended scope roles for dietitians requires increased advocacy and support from governments, professional bodies, training institutions and dietitians. We have developed an implementation framework which can be utilised by health professionals interested in embracing an extended scope model of care. © 2016 Dietitians Association of Australia.

Center for Extended Magnetohydrodynamics Modeling

Energy Technology Data Exchange (ETDEWEB)

Ramos, Jesus [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

2017-02-14

This researcher participated in the DOE-funded Center for Extended Magnetohydrodynamics Modeling (CEMM), a multi-institutional collaboration led by the Princeton Plasma Physics Laboratory with Dr. Stephen Jardin as the overall Principal Investigator. This project developed advanced simulation tools to study the non-linear macroscopic dynamics of magnetically confined plasmas. The collaborative effort focused on the development of two large numerical simulation codes, M3D-C1 and NIMROD, and their application to a wide variety of problems. Dr. Ramos was responsible for theoretical aspects of the project, deriving consistent sets of model equations applicable to weakly collisional plasmas and devising test problems for verification of the numerical codes. This activity was funded for twelve years.

Computing single step operators of logic programming in radial basis function neural networks

Science.gov (United States)

Hamadneh, Nawaf; Sathasivam, Saratha; Choon, Ong Hong

2014-07-01

Logic programming is the process that leads from an original formulation of a computing problem to executable programs. A normal logic program consists of a finite set of clauses. A valuation I of logic programming is a mapping from ground atoms to false or true. The single step operator of any logic programming is defined as a function (Tp:I→I). Logic programming is well-suited to building the artificial intelligence systems. In this study, we established a new technique to compute the single step operators of logic programming in the radial basis function neural networks. To do that, we proposed a new technique to generate the training data sets of single step operators. The training data sets are used to build the neural networks. We used the recurrent radial basis function neural networks to get to the steady state (the fixed point of the operators). To improve the performance of the neural networks, we used the particle swarm optimization algorithm to train the networks.

Computing single step operators of logic programming in radial basis function neural networks

Energy Technology Data Exchange (ETDEWEB)

Hamadneh, Nawaf; Sathasivam, Saratha; Choon, Ong Hong [School of Mathematical Sciences, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia)

2014-07-10

Logic programming is the process that leads from an original formulation of a computing problem to executable programs. A normal logic program consists of a finite set of clauses. A valuation I of logic programming is a mapping from ground atoms to false or true. The single step operator of any logic programming is defined as a function (T{sub p}:I→I). Logic programming is well-suited to building the artificial intelligence systems. In this study, we established a new technique to compute the single step operators of logic programming in the radial basis function neural networks. To do that, we proposed a new technique to generate the training data sets of single step operators. The training data sets are used to build the neural networks. We used the recurrent radial basis function neural networks to get to the steady state (the fixed point of the operators). To improve the performance of the neural networks, we used the particle swarm optimization algorithm to train the networks.

Computing single step operators of logic programming in radial basis function neural networks

International Nuclear Information System (INIS)

Hamadneh, Nawaf; Sathasivam, Saratha; Choon, Ong Hong

2014-01-01

Logic programming is the process that leads from an original formulation of a computing problem to executable programs. A normal logic program consists of a finite set of clauses. A valuation I of logic programming is a mapping from ground atoms to false or true. The single step operator of any logic programming is defined as a function (T p :I→I). Logic programming is well-suited to building the artificial intelligence systems. In this study, we established a new technique to compute the single step operators of logic programming in the radial basis function neural networks. To do that, we proposed a new technique to generate the training data sets of single step operators. The training data sets are used to build the neural networks. We used the recurrent radial basis function neural networks to get to the steady state (the fixed point of the operators). To improve the performance of the neural networks, we used the particle swarm optimization algorithm to train the networks

Extended conformal algebras

International Nuclear Information System (INIS)

Goddard, Peter

1990-01-01

The algebra of the group of conformal transformations in two dimensions consists of two commuting copies of the Virasoro algebra. In many mathematical and physical contexts, the representations of ν which are relevant satisfy two conditions: they are unitary and they have the ''positive energy'' property that L o is bounded below. In an irreducible unitary representation the central element c takes a fixed real value. In physical contexts, the value of c is a characteristic of a theory. If c < 1, it turns out that the conformal algebra is sufficient to ''solve'' the theory, in the sense of relating the calculation of the infinite set of physically interesting quantities to a finite subset which can be handled in principle. For c ≥ 1, this is no longer the case for the algebra alone and one needs some sort of extended conformal algebra, such as the superconformal algebra. It is these algebras that this paper aims at addressing. (author)

Comparing Costs of Telephone versus Face-to-Face Extended Care Programs for the Management of Obesity in Rural Settings

Science.gov (United States)

Radcliff, Tiffany A.; Bobroff, Linda B.; Lutes, Lesley D.; Durning, Patricia E.; Daniels, Michael J.; Limacher, Marian C.; Janicke, David M.; Martin, A. Daniel; Perri, Michael G.

2012-01-01

Background A major challenge following successful weight loss is continuing the behaviors required for long-term weight maintenance. This challenge may be exacerbated in rural areas with limited local support resources. Objective This study describes and compares program costs and cost-effectiveness for 12-month extended care lifestyle maintenance programs following an initial 6-month weight loss program. Design A 1-year prospective controlled randomized clinical trial. Participants/Setting The study included 215 female participants age 50 or older from rural areas who completed an initial 6-month lifestyle program for weight loss. The study was conducted from June 1, 2003, to May 31, 2007. Intervention The intervention was delivered through local Cooperative Extension Service offices in rural Florida. Participants were randomly-assigned to a 12-month extended care program using either individual telephone counseling (n=67), group face-to-face counseling (n=74), or a mail/control group (n=74). Main Outcome Measures Program delivery costs, weight loss, and self-reported health status were directly assessed through questionnaires and program activity logs. Costs were estimated across a range of enrollment sizes to allow inferences beyond the study sample. Statistical Analyses Performed Non-parametric and parametric tests of differences across groups for program outcomes were combined with direct program cost estimates and expected value calculations to determine which scales of operation favored alternative formats for lifestyle maintenance. Results Median weight regain during the intervention year was 1.7 kg for participants in the face-to-face format, 2.1 kg for the telephone format, and 3.1 kg for the mail/control format. For a typical group size of 13 participants, the face-to-face format had higher fixed costs, which translated into higher overall program costs ($420 per participant) when compared to individual telephone counseling ($268 per participant) and

System requirements and design description for the document basis database interface (DocBasis)

International Nuclear Information System (INIS)

Lehman, W.J.

1997-01-01

This document describes system requirements and the design description for the Document Basis Database Interface (DocBasis). The DocBasis application is used to manage procedures used within the tank farms. The application maintains information in a small database to track the document basis for a procedure, as well as the current version/modification level and the basis for the procedure. The basis for each procedure is substantiated by Administrative, Technical, Procedural, and Regulatory requirements. The DocBasis user interface was developed by Science Applications International Corporation (SAIC)

Solar Power Tower Design Basis Document, Revision 0

Energy Technology Data Exchange (ETDEWEB)

ZAVOICO,ALEXIS B.

2001-07-01

This report contains the design basis for a generic molten-salt solar power tower. A solar power tower uses a field of tracking mirrors (heliostats) that redirect sunlight on to a centrally located receiver mounted on top a tower, which absorbs the concentrated sunlight. Molten nitrate salt, pumped from a tank at ground level, absorbs the sunlight, heating it up to 565 C. The heated salt flows back to ground level into another tank where it is stored, then pumped through a steam generator to produce steam and make electricity. This report establishes a set of criteria upon which the next generation of solar power towers will be designed. The report contains detailed criteria for each of the major systems: Collector System, Receiver System, Thermal Storage System, Steam Generator System, Master Control System, and Electric Heat Tracing System. The Electric Power Generation System and Balance of Plant discussions are limited to interface requirements. This design basis builds on the extensive experience gained from the Solar Two project and includes potential design innovations that will improve reliability and lower technical risk. This design basis document is a living document and contains several areas that require trade-studies and design analysis to fully complete the design basis. Project- and site-specific conditions and requirements will also resolve open To Be Determined issues.

XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations.

Science.gov (United States)

Campos, Cesar T; Jorge, Francisco E; Alves, Júlia M A

2012-09-01

Recently, segmented all-electron contracted double, triple, quadruple, quintuple, and sextuple zeta valence plus polarization function (XZP, X = D, T, Q, 5, and 6) basis sets for the elements from H to Ar were constructed for use in conjunction with nonrelativistic and Douglas-Kroll-Hess Hamiltonians. In this work, in order to obtain a better description of some molecular properties, the XZP sets for the second-row elements were augmented with high-exponent d "inner polarization functions," which were optimized in the molecular environment at the second-order Møller-Plesset level. At the coupled cluster level of theory, the inclusion of tight d functions for these elements was found to be essential to improve the agreement between theoretical and experimental zero-point vibrational energies (ZPVEs) and atomization energies. For all of the molecules studied, the ZPVE errors were always smaller than 0.5 %. The atomization energies were also improved by applying corrections due to core/valence correlation and atomic spin-orbit effects. This led to estimates for the atomization energies of various compounds in the gaseous phase. The largest error (1.2 kcal mol(-1)) was found for SiH(4).

Extended-spectrum beta-lactamase-producing Enterobacteriaceae in hospital food: a risk assessment

NARCIS (Netherlands)

Stewardson, A.J.; Renzi, G.; Maury, N.; Vaudaux, C.; Brossier, C.; Fritsch, E.; Pittet, D.; Heck, M.; Zwaluw, K. van der; Reuland, E.A.; Laar, T. van; Snelders, E.; Vandenbroucke-Grauls, C.; Kluytmans, J.; Edder, P.; Schrenzel, J.; Harbarth, S.

2014-01-01

OBJECTIVE: Determine the prevalence of extended-spectrum beta-lactamase (ESBL)-producing Enterobacteriaceae (ESBL-PE) contamination of food and colonization of food handlers in a hospital kitchen and compare retrieved ESBL-PE strains with patient isolates. DESIGN: Cross-sectional study. SETTING: A

A Finite Element Theory for Predicting the Attenuation of Extended-Reacting Liners

Science.gov (United States)

Watson, W. R.; Jones, M. G.

2009-01-01

A non-modal finite element theory for predicting the attenuation of an extended-reacting liner containing a porous facesheet and located in a no-flow duct is presented. The mathematical approach is to solve separate wave equations in the liner and duct airway and to couple these two solutions by invoking kinematic constraints at the facesheet that are consistent with a continuum theory of fluid motion. Given the liner intrinsic properties, a weak Galerkin finite element formulation with cubic polynomial basis functions is used as the basis for generating a discrete system of acoustic equations that are solved to obtain the coupled acoustic field. A state-of-the-art, asymmetric, parallel, sparse equation solver is implemented that allows tens of thousands of grid points to be analyzed. A grid refinement study is presented to show that the predicted attenuation converges. Excellent comparison of the numerically predicted attenuation to that of a mode theory (using a Haynes 25 metal foam liner) is used to validate the computational approach. Simulations are also presented for fifteen porous plate, extended-reacting liners. The construction of some of the porous plate liners suggest that they should behave as resonant liners while the construction of others suggest that they should behave as broadband attenuators. In each case the finite element theory is observed to predict the proper attenuation trend.

Dynamics of electrically charged extended bodies: classical and quantum systems

International Nuclear Information System (INIS)

Aaberge, T.

1987-01-01

The author present generalizations of classical mechanics and quantum mechanics that make it possible to describe N charged extended bodies.In particular, we are able to write down a set of coupled equations for the system of N bodies plus field. The theory is based on a theory for the description of N charged chemical fluid components

submitter Searches for New Physics, involving Top Quarks, Dark Matter and the Higgs Bosons, at the ATLAS, CDF and Fermi-LAT Particle Experiments, and a description of a new limit re-interpretation tool, Basis-Limits

CERN Document Server

Rao, Kanury Kanishka

Searches for new physics are presented in the lepton + jets channel at the CDF and ATLAS experiments. At CDF, we search for exotic quarks that couple to dark matter, new particle resonances in top-quark pairs, a Z' boson decaying quarks, and a two-Higgs doublet model. At ATLAS, we search for fourth generation down-type quarks, new particle resonances in top-quark pairs, and a multi-Higgs boson cascade. A novel methodology, Basis-limits, which allows for re-interpretation of experimental limits is presented. Basis-limits is used to extend ATLAS limits on fourth generation quarks to set limits on a new vector-like quark for all its decay modes. Finally, a spatial analysis of the gamma-ray excess, seen by the Fermi-LAT experiment, is performed. We find the location of the excess to be consistent with a dark matter halo at the Galactic center as the source.

Modeling Marine Electromagnetic Survey with Radial Basis Function Networks

Directory of Open Access Journals (Sweden)

Agus Arif

2014-11-01

Full Text Available A marine electromagnetic survey is an engineering endeavour to discover the location and dimension of a hydrocarbon layer under an ocean floor. In this kind of survey, an array of electric and magnetic receivers are located on the sea floor and record the scattered, refracted and reflected electromagnetic wave, which has been transmitted by an electric dipole antenna towed by a vessel. The data recorded in receivers must be processed and further analysed to estimate the hydrocarbon location and dimension. To conduct those analyses successfuly, a radial basis function (RBF network could be employed to become a forward model of the input-output relationship of the data from a marine electromagnetic survey. This type of neural networks is working based on distances between its inputs and predetermined centres of some basis functions. A previous research had been conducted to model the same marine electromagnetic survey using another type of neural networks, which is a multi layer perceptron (MLP network. By comparing their validation and training performances (mean-squared errors and correlation coefficients, it is concluded that, in this case, the MLP network is comparatively better than the RBF network[1].[1] This manuscript is an extended version of our previous paper, entitled Radial Basis Function Networks for Modeling Marine Electromagnetic Survey, which had been presented on 2011 International Conference on Electrical Engineering and Informatics, 17-19 July 2011, Bandung, Indonesia.

Extended Le Chatelier's formula for carbon dioxide dilution effect on flammability limits.

Science.gov (United States)

Kondo, Shigeo; Takizawa, Kenji; Takahashi, Akifumi; Tokuhashi, Kazuaki

2006-11-02

Carbon dioxide dilution effect on the flammability limits was measured for various flammable gases. The obtained values were analyzed using the extended Le Chatelier's formula developed in a previous study. As a result, it has been found that the flammability limits of methane, propane, propylene, methyl formate, and 1,1-difluoroethane are adequately explained by the extended Le Chatelier's formula using a common set of parameter values. Ethylene, dimethyl ether, and ammonia behave differently from these compounds. The present result is very consistent with what was obtained in the case of nitrogen dilution.

Extended antiretroviral prophylaxis to reduce breast-milk HIV-1 transmission.

Science.gov (United States)

Kumwenda, Newton I; Hoover, Donald R; Mofenson, Lynne M; Thigpen, Michael C; Kafulafula, George; Li, Qing; Mipando, Linda; Nkanaunena, Kondwani; Mebrahtu, Tsedal; Bulterys, Marc; Fowler, Mary Glenn; Taha, Taha E

2008-07-10

Effective strategies are urgently needed to reduce mother-to-child transmission of human immunodeficiency virus type 1 (HIV-1) through breast-feeding in resource-limited settings. Women with HIV-1 infection who were breast-feeding infants were enrolled in a randomized, phase 3 trial in Blantyre, Malawi. At birth, the infants were randomly assigned to one of three regimens: single-dose nevirapine plus 1 week of zidovudine (control regimen) or the control regimen plus daily extended prophylaxis either with nevirapine (extended nevirapine) or with nevirapine plus zidovudine (extended dual prophylaxis) until the age of 14 weeks. Using Kaplan-Meier analyses, we assessed the risk of HIV-1 infection among infants who were HIV-1-negative on DNA polymerase-chain-reaction assay at birth. Among 3016 infants in the study, the control group had consistently higher rates of HIV-1 infection from the age of 6 weeks through 18 months. At 9 months, the estimated rate of HIV-1 infection (the primary end point) was 10.6% in the control group, as compared with 5.2% in the extended-nevirapine group (P<0.001) and 6.4% in the extended-dual-prophylaxis group (P=0.002). There were no significant differences between the two extended-prophylaxis groups. The frequency of breast-feeding did not differ significantly among the study groups. Infants receiving extended dual prophylaxis had a significant increase in the number of adverse events (primarily neutropenia) that were deemed to be possibly related to a study drug. Extended prophylaxis with nevirapine or with nevirapine and zidovudine for the first 14 weeks of life significantly reduced postnatal HIV-1 infection in 9-month-old infants. (ClinicalTrials.gov number, NCT00115648.) 2008 Massachusetts Medical Society

On the interplay of basis smoothness and specific range conditions occurring in sparsity regularization

International Nuclear Information System (INIS)

Anzengruber, Stephan W; Hofmann, Bernd; Ramlau, Ronny

2013-01-01

The convergence rates results in ℓ 1 -regularization when the sparsity assumption is narrowly missed, presented by Burger et al (2013 Inverse Problems 29 025013), are based on a crucial condition which requires that all basis elements belong to the range of the adjoint of the forward operator. Partly it was conjectured that such a condition is very restrictive. In this context, we study sparsity-promoting varieties of Tikhonov regularization for linear ill-posed problems with respect to an orthonormal basis in a separable Hilbert space using ℓ 1 and sublinear penalty terms. In particular, we show that the corresponding range condition is always satisfied for all basis elements if the problems are well-posed in a certain weaker topology and the basis elements are chosen appropriately related to an associated Gelfand triple. The Radon transform, Symm’s integral equation and linear integral operators of Volterra type are examples for such behaviour, which allows us to apply convergence rates results for non-sparse solutions, and we further extend these results also to the case of non-convex ℓ q -regularization with 0 < q < 1. (paper)

Model's sparse representation based on reduced mixed GMsFE basis methods

Energy Technology Data Exchange (ETDEWEB)

Jiang, Lijian, E-mail: ljjiang@hnu.edu.cn [Institute of Mathematics, Hunan University, Changsha 410082 (China); Li, Qiuqi, E-mail: qiuqili@hnu.edu.cn [College of Mathematics and Econometrics, Hunan University, Changsha 410082 (China)

2017-06-01

In this paper, we propose a model's sparse representation based on reduced mixed generalized multiscale finite element (GMsFE) basis methods for elliptic PDEs with random inputs. A typical application for the elliptic PDEs is the flow in heterogeneous random porous media. Mixed generalized multiscale finite element method (GMsFEM) is one of the accurate and efficient approaches to solve the flow problem in a coarse grid and obtain the velocity with local mass conservation. When the inputs of the PDEs are parameterized by the random variables, the GMsFE basis functions usually depend on the random parameters. This leads to a large number degree of freedoms for the mixed GMsFEM and substantially impacts on the computation efficiency. In order to overcome the difficulty, we develop reduced mixed GMsFE basis methods such that the multiscale basis functions are independent of the random parameters and span a low-dimensional space. To this end, a greedy algorithm is used to find a set of optimal samples from a training set scattered in the parameter space. Reduced mixed GMsFE basis functions are constructed based on the optimal samples using two optimal sampling strategies: basis-oriented cross-validation and proper orthogonal decomposition. Although the dimension of the space spanned by the reduced mixed GMsFE basis functions is much smaller than the dimension of the original full order model, the online computation still depends on the number of coarse degree of freedoms. To significantly improve the online computation, we integrate the reduced mixed GMsFE basis methods with sparse tensor approximation and obtain a sparse representation for the model's outputs. The sparse representation is very efficient for evaluating the model's outputs for many instances of parameters. To illustrate the efficacy of the proposed methods, we present a few numerical examples for elliptic PDEs with multiscale and random inputs. In particular, a two-phase flow model in

Hausdorff dimension of certain sets arising in Engel expansions

Science.gov (United States)

Fang, Lulu; Wu, Min

2018-05-01

The present paper is concerned with the Hausdorff dimension of certain sets arising in Engel expansions. In particular, the Hausdorff dimension of the set is completely determined, where A n (x) can stand for the digit, gap and ratio between two consecutive digits in the Engel expansion of x and ϕ is a positive function defined on natural numbers. These results significantly extend the existing results of Galambos’ open problems on the Hausdorff dimension of sets related to the growth rate of digits.

The Tucson-Melbourne Three-Body Force in a Translationally-Invariant Harmonic Oscillator Basis

Science.gov (United States)

Marsden, David; Navratil, Petr; Barrett, Bruce

2000-09-01

A translationally-invariant three-body basis set has been employed in shell model calculations on ^3H and ^3He including the Tucson-Melbourne form of the real nuclear three-body force. The basis consists of harmonic oscillators in Jacobi coordinates, explicitly avoiding the centre of mass drift problem in the calculations. The derivation of the three-body matrix elements and the results of large basis effective interaction shell model calculations will be presented. J. L. Friar, B. F. Gibson, G. L. Payne and S. A. Coon; Few Body Systems 5, 13 (1988) P. Navratil, G.P. Kamuntavicius and B.R. Barrett; Phys. Rev. C. 61, 044001 (2000)

Reply to ''Comment on 'Extended self-similarity in turbulent flows' ''

International Nuclear Information System (INIS)

Benzi, R.; Ciliberto, S.; Tripiccione, R.; Baudet, C.; Massaioli, F.; Succi, S.

1995-01-01

In this Reply we question the conclusion of van de Water and Herweijer (WH) [preceding Comment, Phys. Rev. E 51, 2669 (1995)] about the evidence of multiscaling behavior in the dissipation range of turbulence. We perform the same analysis suggested by WH for the data set used by Benzi et al. [Phys. Rev. E 48, 29, (1993)] to establish extended self-similarity. At variance with WH, we do not observe any evidence of multiscaling. We argue that data filtering in WH could produce a misleading effect at very small scales. The combined effect of multiscaling and extended self-similarity is an important question that needs to be investigated in more detail, both theoretically and experimentally

Extending Service Area of IEEE 802.11 Ad Hoc Networks

Science.gov (United States)

Choi, Woo-Yong

2012-06-01

According to the current IEEE 802.11 wireless LAN standards, IEEE 802.11 ad hoc networks have the limitation that all STAs (Stations) are in the one-hop transmission range of each other. In this paper, to alleviate the limitation of IEEE 802.11 ad hoc networks we propose the efficient method for selecting the most appropriate pseudo AP (Access Point) from among the set of ad hoc STAs and extending the service area of IEEE 802.11 ad hoc networks by the pseudo AP's relaying the internal traffic of IEEE 802.11 ad hoc networks. Numerical examples show that the proposed method significantly extends the service area of IEEE 802.11 ad hoc networks.

Development of short questionnaire to measure an extended set of role expectation conflict, coworker support and work-life balance: The new job stress scale

Directory of Open Access Journals (Sweden)

Abhishek Shukla

2016-12-01

Full Text Available This study aimed to investigate the reliability and validity of a new version of job stress scale, which measures the extended set of psychosocial stressors by adding new scales to the current version of the job stress scale. Additional scales were extensively collected from theoretical job stress models and similar questionnaire from different countries. Items were tested in workplace and refined through a pilot survey (n = 400 to examine the reliability and construct validity. Most scales showed acceptable levels of internal consistency, intra-class reliability, and test–retest reliability. Factor analysis and correlation analysis showed that these scales fit the theoretical expectations. These findings provided enough evidences that the new job stress scale is reliable and valid. Although confirmatory analysis should be examined in future studies. The new job stress scale is a useful instrument for organization and academicians to evaluate job stress in modern Indian workplace.

26 CFR 1.1014-4 - Uniformity of basis; adjustment to basis.

Science.gov (United States)

2010-04-01

...) INCOME TAX (CONTINUED) INCOME TAXES Basis Rules of General Application § 1.1014-4 Uniformity of basis... to property acquired by bequest, devise, or inheritance relate back to the death of the decedent... prescribing a general uniform basis rule for property acquired from a decedent is, on the one hand, to tax the...

Almost Free Modules Set-Theoretic Methods

CERN Document Server

Eklof, PC

1990-01-01

This is an extended treatment of the set-theoretic techniques which have transformed the study of abelian group and module theory over the last 15 years. Part of the book is new work which does not appear elsewhere in any form. In addition, a large body of material which has appeared previously (in scattered and sometimes inaccessible journal articles) has been extensively reworked and in many cases given new and improved proofs. The set theory required is carefully developed with algebraists in mind, and the independence results are derived from explicitly stated axioms. The book contains exe

Compensation of temperature frequency pushing in microwave resonator-meters on the basis VCO

Directory of Open Access Journals (Sweden)

Drobakhin O. O.

2008-02-01

Full Text Available It is shown that the influence of temperature oscillations on the error of measurements of parameters in the case of the application of microwave resonator meters on the basis of a voltage-controlled oscillator (VCO can be minimized by software using a special algorithm of VCO frequency setting correction. An algorithm of VCO frequency setting correction for triangle control voltage is proposed.

Roothaan's approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior.

Science.gov (United States)

Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M; Vargas, Rubicelia; Garza, Jorge

2015-07-21

In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.

Content validation of the international classification of functioning, disability and health core set for stroke from gender perspective using a qualitative approach.

Science.gov (United States)

Glässel, A; Coenen, M; Kollerits, B; Cieza, A

2014-06-01

The extended ICF Core Set for stroke is an application of the International Classification of Functioning, Disability and Health (ICF) of the World Health Organisation (WHO) with the purpose to represent the typical spectrum of functioning of persons with stroke. The objective of the study is to add evidence to the content validity of the extended ICF Core Set for stroke from persons after stroke taking into account gender perspective. A qualitative study design was conducted by using individual interviews with women and men after stroke in an in- and outpatient rehabilitation setting. The sampling followed the maximum variation strategy. Sample size was determined by saturation. Concepts from qualitative data analysis were linked to ICF categories and compared to the extended ICF Core Set for stroke. Twelve women and 12 men participated in 24 individual interviews. In total, 143 out of 166 ICF categories included in the extended ICF Core Set for stroke were confirmed (women: N.=13; men: N.=17; both genders: N.=113). Thirty-eight additional categories that are not yet included in the extended ICF Core Set for stroke were raised by women and men. This study confirms that the experience of functioning and disability after stroke shows communalities and differences for women and men. The validity of the extended ICF Core Set for stroke could be mostly confirmed, since it does not only include those areas of functioning and disability relevant to both genders but also those exclusively relevant to either women or men. Further research is needed on ICF categories not yet included in the extended ICF Core Set for stroke.

A cliff edge evaluation for CANDU-6 beyond design basis accidents

Energy Technology Data Exchange (ETDEWEB)

Kim, S.M.; Kho, D.W., E-mail: wolsong@khnp.co.kr [Korea Hydro and Nuclear Power Co., Ltd., Daejeon (Korea, Republic of); Yi, S.D.; Kang, S.H.; Kim, S.R. [Nuclear Engineering Service and Solution Co., Ltd., Daejeon (Korea, Republic of)

2015-07-01

The condition of nuclear power plant in the event of station black out (SBO) accompanying large-scale natural disaster exceeding design basis accident (DBA) was evaluated. Additional scenarios were added to the evaluation to review capability of the plant to endure different conditions with different actions. The analysis resulted that the key action required from the operator was to ensure the opening of main steam safety valves (MSSVs) in the secondary side and of motor-operated valves for high pressure injection of Emergency Core Cooling System (HPECCS) to mitigate accidents or extend the cliff edge. (author)

The Numerical Simulation of the Crack Elastoplastic Extension Based on the Extended Finite Element Method

Directory of Open Access Journals (Sweden)

Xia Xiaozhou

2013-01-01

Full Text Available In the frame of the extended finite element method, the exponent disconnected function is introduced to reflect the discontinuous characteristic of crack and the crack tip enrichment function which is made of triangular basis function, and the linear polar radius function is adopted to describe the displacement field distribution of elastoplastic crack tip. Where, the linear polar radius function form is chosen to decrease the singularity characteristic induced by the plastic yield zone of crack tip, and the triangle basis function form is adopted to describe the displacement distribution character with the polar angle of crack tip. Based on the displacement model containing the above enrichment displacement function, the increment iterative form of elastoplastic extended finite element method is deduced by virtual work principle. For nonuniform hardening material such as concrete, in order to avoid the nonsymmetry characteristic of stiffness matrix induced by the non-associate flowing of plastic strain, the plastic flowing rule containing cross item based on the least energy dissipation principle is adopted. Finally, some numerical examples show that the elastoplastic X-FEM constructed in this paper is of validity.

Extended Jiles-Atherton model for modelling the magnetic characteristics of isotropic materials

International Nuclear Information System (INIS)

Szewczyk, Roman; Bienkowski, Adam; Salach, Jacek

2008-01-01

This paper presents the idea of the extension of the Jiles-Atherton model applied for modelling of the magnetic characteristics of Mn-Zn, as well as Ni-Zn ferrites. The presented extension of the model takes into account changes of the parameter k during the magnetisation process, what is physically judged. The extended Jiles-Atherton model gives novel possibility of modelling the hysteresis loops of isotropic materials. For one set of the extended model parameters, a good agreement between experimental data and modelled hysteresis loops is observed, for different values of maximal magnetising field. As a result, the extended Jiles-Atherton model presented in the paper may be applied for both technical applications and fundamental research, focused on understanding the physical aspects of the magnetisation process of anisotropic soft magnetic materials

A two-stage preventive maintenance optimization model incorporating two-dimensional extended warranty

International Nuclear Information System (INIS)

Su, Chun; Wang, Xiaolin

2016-01-01

In practice, customers can decide whether to buy an extended warranty or not, at the time of item sale or at the end of the basic warranty. In this paper, by taking into account the moments of customers purchasing two-dimensional extended warranty, the optimization of imperfect preventive maintenance for repairable items is investigated from the manufacturer's perspective. A two-dimensional preventive maintenance strategy is proposed, under which the item is preventively maintained according to a specified age interval or usage interval, whichever occurs first. It is highlighted that when the extended warranty is purchased upon the expiration of the basic warranty, the manufacturer faces a two-stage preventive maintenance optimization problem. Moreover, in the second stage, the possibility of reducing the servicing cost over the extended warranty period is explored by classifying customers on the basis of their usage rates and then providing them with customized preventive maintenance programs. Numerical examples show that offering customized preventive maintenance programs can reduce the manufacturer's warranty cost, while a larger saving in warranty cost comes from encouraging customers to buy the extended warranty at the time of item sale. - Highlights: • A two-dimensional PM strategy is investigated. • Imperfect PM strategy is optimized by considering both two-dimensional BW and EW. • Customers are categorized based on their usage rates throughout the BW period. • Servicing cost of the EW is reduced by offering customized PM programs. • Customers buying the EW at the time of sale is preferred for the manufacturer.

Safety Basis Report

International Nuclear Information System (INIS)

R.J. Garrett

2002-01-01

As part of the internal Integrated Safety Management Assessment verification process, it was determined that there was a lack of documentation that summarizes the safety basis of the current Yucca Mountain Project (YMP) site characterization activities. It was noted that a safety basis would make it possible to establish a technically justifiable graded approach to the implementation of the requirements identified in the Standards/Requirements Identification Document. The Standards/Requirements Identification Documents commit a facility to compliance with specific requirements and, together with the hazard baseline documentation, provide a technical basis for ensuring that the public and workers are protected. This Safety Basis Report has been developed to establish and document the safety basis of the current site characterization activities, establish and document the hazard baseline, and provide the technical basis for identifying structures, systems, and components (SSCs) that perform functions necessary to protect the public, the worker, and the environment from hazards unique to the YMP site characterization activities. This technical basis for identifying SSCs serves as a grading process for the implementation of programs such as Conduct of Operations (DOE Order 5480.19) and the Suspect/Counterfeit Items Program. In addition, this report provides a consolidated summary of the hazards analyses processes developed to support the design, construction, and operation of the YMP site characterization facilities and, therefore, provides a tool for evaluating the safety impacts of changes to the design and operation of the YMP site characterization activities

Safety Basis Report

Energy Technology Data Exchange (ETDEWEB)

R.J. Garrett

2002-01-14

As part of the internal Integrated Safety Management Assessment verification process, it was determined that there was a lack of documentation that summarizes the safety basis of the current Yucca Mountain Project (YMP) site characterization activities. It was noted that a safety basis would make it possible to establish a technically justifiable graded approach to the implementation of the requirements identified in the Standards/Requirements Identification Document. The Standards/Requirements Identification Documents commit a facility to compliance with specific requirements and, together with the hazard baseline documentation, provide a technical basis for ensuring that the public and workers are protected. This Safety Basis Report has been developed to establish and document the safety basis of the current site characterization activities, establish and document the hazard baseline, and provide the technical basis for identifying structures, systems, and components (SSCs) that perform functions necessary to protect the public, the worker, and the environment from hazards unique to the YMP site characterization activities. This technical basis for identifying SSCs serves as a grading process for the implementation of programs such as Conduct of Operations (DOE Order 5480.19) and the Suspect/Counterfeit Items Program. In addition, this report provides a consolidated summary of the hazards analyses processes developed to support the design, construction, and operation of the YMP site characterization facilities and, therefore, provides a tool for evaluating the safety impacts of changes to the design and operation of the YMP site characterization activities.

Fuzzy GML Modeling Based on Vague Soft Sets

Directory of Open Access Journals (Sweden)

Bo Wei

2017-01-01

Full Text Available The Open Geospatial Consortium (OGC Geography Markup Language (GML explicitly represents geographical spatial knowledge in text mode. All kinds of fuzzy problems will inevitably be encountered in spatial knowledge expression. Especially for those expressions in text mode, this fuzziness will be broader. Describing and representing fuzziness in GML seems necessary. Three kinds of fuzziness in GML can be found: element fuzziness, chain fuzziness, and attribute fuzziness. Both element fuzziness and chain fuzziness belong to the reflection of the fuzziness between GML elements and, then, the representation of chain fuzziness can be replaced by the representation of element fuzziness in GML. On the basis of vague soft set theory, two kinds of modeling, vague soft set GML Document Type Definition (DTD modeling and vague soft set GML schema modeling, are proposed for fuzzy modeling in GML DTD and GML schema, respectively. Five elements or pairs, associated with vague soft sets, are introduced. Then, the DTDs and the schemas of the five elements are correspondingly designed and presented according to their different chains and different fuzzy data types. While the introduction of the five elements or pairs is the basis of vague soft set GML modeling, the corresponding DTD and schema modifications are key for implementation of modeling. The establishment of vague soft set GML enables GML to represent fuzziness and solves the problem of lack of fuzzy information expression in GML.

Extended Kalman filter (EKF) application in vitamin C two-step fermentation process.

Science.gov (United States)

Wei, D; Yuan, W; Yuan, Z; Yin, G; Chen, M

1993-01-01

Based on kinetic model study of vitamin C two-step fermentation, the extended Kalman filter (EKF) theory is conducted for studying the process which is disturbed by white noise to some extent caused by the model, the fermentation system and operation fluctuation. EKF shows that calculated results from estimated process parameters agree with the experimental results considerably better than model prediction without using estimated parameters. Parameter analysis gives a better understanding of the kinetics and provides a basis for state estimation and state prediction.

Neutrosophic Probability, Set, And Logic (first version)

OpenAIRE

Smarandache, Florentin

2000-01-01

This project is a part of a National Science Foundation interdisciplinary project proposal. Starting from a new viewpoint in philosophy, the neutrosophy, one extends the classical "probability theory", "fuzzy set" and "fuzzy logic" to , and respectively. They are useful in artificial intelligence, neural networks, evolutionary programming, neutrosophic dynamic systems, and quantum mechanics.

The pointer basis and the feedback stabilization of quantum systems

International Nuclear Information System (INIS)

Li, L; Chia, A; Wiseman, H M

2014-01-01

The dynamics for an open quantum system can be ‘unravelled’ in infinitely many ways, depending on how the environment is monitored, yielding different sorts of conditioned states, evolving stochastically. In the case of ideal monitoring these states are pure, and the set of states for a given monitoring forms a basis (which is overcomplete in general) for the system. It has been argued elsewhere (Atkins et al 2005 Europhys. Lett. 69 163) that the ‘pointer basis’ as introduced by Zurek et al (1993 Phys. Rev. Lett. 70 1187), should be identified with the unravelling-induced basis which decoheres most slowly. Here we show the applicability of this concept of pointer basis to the problem of state stabilization for quantum systems. In particular we prove that for linear Gaussian quantum systems, if the feedback control is assumed to be strong compared to the decoherence of the pointer basis, then the system can be stabilized in one of the pointer basis states with a fidelity close to one (the infidelity varies inversely with the control strength). Moreover, if the aim of the feedback is to maximize the fidelity of the unconditioned system state with a pure state that is one of its conditioned states, then the optimal unravelling for stabilizing the system in this way is that which induces the pointer basis for the conditioned states. We illustrate these results with a model system: quantum Brownian motion. We show that even if the feedback control strength is comparable to the decoherence, the optimal unravelling still induces a basis very close to the pointer basis. However if the feedback control is weak compared to the decoherence, this is not the case. (paper)

The basis of clinical tribalism, hierarchy and stereotyping: a laboratory-controlled teamwork experiment

OpenAIRE

Braithwaite, Jeffrey; Clay-Williams, Robyn; Vecellio, Elia; Marks, Danielle; Hooper, Tamara; Westbrook, Mary; Westbrook, Johanna; Blakely, Brette; Ludlow, Kristiana

2016-01-01

Objectives To examine the basis of multidisciplinary teamwork. In real-world healthcare settings, clinicians often cluster in profession-based tribal silos, form hierarchies and exhibit stereotypical behaviours. It is not clear whether these social structures are more a product of inherent characteristics of the individuals or groups comprising the professions, or attributable to a greater extent to workplace factors. Setting Controlled laboratory environment with well-appointed, quiet rooms ...

Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis

Science.gov (United States)

Schäfer, Tobias; Ramberger, Benjamin; Kresse, Georg

2017-03-01

We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order Møller-Plesset (MP2) perturbation theory. In contrast to previous approximation-free MP2 codes, our implementation possesses a quartic scaling, O ( N 4 ) , with respect to the system size N and offers an almost ideal parallelization efficiency. The general issue that the correlation energy converges slowly with the number of basis functions is eased by an internal basis set extrapolation. The key concept to reduce the scaling is to eliminate all summations over virtual orbitals which can be elegantly achieved in the Laplace transformed MP2 formulation using plane wave basis sets and fast Fourier transforms. Analogously, this approach could allow us to calculate second order screened exchange as well as particle-hole ladder diagrams with a similar low complexity. Hence, the presented method can be considered as a step towards systematically improved correlation energies.

Answer Sets in a Fuzzy Equilibrium Logic

Science.gov (United States)

Schockaert, Steven; Janssen, Jeroen; Vermeir, Dirk; de Cock, Martine

Since its introduction, answer set programming has been generalized in many directions, to cater to the needs of real-world applications. As one of the most general “classical” approaches, answer sets of arbitrary propositional theories can be defined as models in the equilibrium logic of Pearce. Fuzzy answer set programming, on the other hand, extends answer set programming with the capability of modeling continuous systems. In this paper, we combine the expressiveness of both approaches, and define answer sets of arbitrary fuzzy propositional theories as models in a fuzzification of equilibrium logic. We show that the resulting notion of answer set is compatible with existing definitions, when the syntactic restrictions of the corresponding approaches are met. We furthermore locate the complexity of the main reasoning tasks at the second level of the polynomial hierarchy. Finally, as an illustration of its modeling power, we show how fuzzy equilibrium logic can be used to find strong Nash equilibria.

Method of applying single higher order polynomial basis function over multiple domains

CSIR Research Space (South Africa)

Lysko, AA

2010-03-01

Full Text Available A novel method has been devised where one set of higher order polynomial-based basis functions can be applied over several wire segments, thus permitting to decouple the number of unknowns from the number of segments, and so from the geometrical...

Extended icosahedral structures

CERN Document Server

Jaric, Marko V

1989-01-01

Extended Icosahedral Structures discusses the concepts about crystal structures with extended icosahedral symmetry. This book is organized into six chapters that focus on actual modeling of extended icosahedral crystal structures. This text first presents a tiling approach to the modeling of icosahedral quasiperiodic crystals. It then describes the models for icosahedral alloys based on random connections between icosahedral units, with particular emphasis on diffraction properties. Other chapters examine the glassy structures with only icosahedral orientational order and the extent of tra

Beam-hardening correction in CT based on basis image and TV model

International Nuclear Information System (INIS)

Li Qingliang; Yan Bin; Li Lei; Sun Hongsheng; Zhang Feng

2012-01-01

In X-ray computed tomography, the beam hardening leads to artifacts and reduces the image quality. It analyzes how beam hardening influences on original projection. According, it puts forward a kind of new beam-hardening correction method based on the basis images and TV model. Firstly, according to physical characteristics of the beam hardening an preliminary correction model with adjustable parameters is set up. Secondly, using different parameters, original projections are operated by the correction model. Thirdly, the projections are reconstructed to obtain a series of basis images. Finally, the linear combination of basis images is the final reconstruction image. Here, with total variation for the final reconstruction image as the cost function, the linear combination coefficients for the basis images are determined according to iterative method. To verify the effectiveness of the proposed method, the experiments are carried out on real phantom and industrial part. The results show that the algorithm significantly inhibits cup and strip artifacts in CT image. (authors)

Extending Teach and Repeat to Pivoting Wheelchairs

Directory of Open Access Journals (Sweden)

Guillermo Del Castillo

2003-02-01

Full Text Available The paper extends the teach-and-repeat paradigm that has been successful for the control of holonomic robots to nonholonomic wheelchairs which may undergo pivoting action over the course of their taught movement. Due to the nonholonomic nature of the vehicle kinematics, estimation is required -- in the example given herein, based upon video detection of wall-mounted cues -- both in the teaching and the tracking events. In order to accommodate motion that approaches pivoting action as well as motion that approaches straight-line action, the estimation equations of the Extended Kalman Filter and the control equations are formulated using two different definitions of a nontemporal independent variable. The paper motivates the need for pivoting action in real-life settings by reporting extensively on the abilities and limitations of estimation-based teach-and-repeat action where pivoting and near-pivoting action is disallowed. Following formulation of the equations in the near-pivot mode, the paper reports upon experiments where taught trajectories which entail a seamless mix of near-straight and near-pivot action are tracked.

Determination of many-electron basis functions for a quantum Hall ground state using Schur polynomials

Science.gov (United States)

Mandal, Sudhansu S.; Mukherjee, Sutirtha; Ray, Koushik

2018-03-01

A method for determining the ground state of a planar interacting many-electron system in a magnetic field perpendicular to the plane is described. The ground state wave-function is expressed as a linear combination of a set of basis functions. Given only the flux and the number of electrons describing an incompressible state, we use the combinatorics of partitioning the flux among the electrons to derive the basis wave-functions as linear combinations of Schur polynomials. The procedure ensures that the basis wave-functions form representations of the angular momentum algebra. We exemplify the method by deriving the basis functions for the 5/2 quantum Hall state with a few particles. We find that one of the basis functions is precisely the Moore-Read Pfaffian wave function.

34 CFR 75.232 - The cost analysis; basis for grant amount.

Science.gov (United States)

2010-07-01

... Secretary sets the amount of a new grant, the Secretary does a cost analysis of the project. The Secretary... objectives of the project with reasonable efficiency and economy under the budget in the application... 34 Education 1 2010-07-01 2010-07-01 false The cost analysis; basis for grant amount. 75.232...

In search of extendable conditions for cable environmental qualification in nuclear power plants

International Nuclear Information System (INIS)

Alshaketheep, Tariq; Sekimura, Naoto; Itoi, Tatsuya; Murakami, Kenta

2016-01-01

The environmental qualification (EQ) for cable insulators in nuclear power plants (NPPs) has been developed on the basis of the design basis accident (DBA) to prevent reactor core damage. However, the latest safety principles require extending the design concept to prepare the utilized equipment for scenarios after core damage. Thus, we propose a modification to the EQ for cables connecting utilized equipment at design extension conditions. This paper surveys all electrical components for accident management in boiling water reactor-4 (BWR-4), and identifies their connecting cables' functional category as low-voltage power, instrumentation, and control cables. The EQ temperature profile of these cables during the incident phase was addressed for extension. This required postulating maximum temperature environments according to accident scenarios, knowledge of cable integrity degradation, and their current evaluation by the EQ. To evaluate whether these environments are suitable stressors, heat testing was conducted on flame-retardant ethylene propylene rubber (FR-EPR)-insulated cables. On the basis of those results, we suggest a maximum primary peak temperature of the EQ temperature profile of 250degC. We also suggest increasing the primary peak period of the EQ temperature profile to 48 h without experiment, on the basis of inherent excessive margin for mechanical integrity during the ageing phase. (author)

Polarized atomic orbitals for linear scaling methods

Science.gov (United States)

Berghold, Gerd; Parrinello, Michele; Hutter, Jürg

2002-02-01

We present a modified version of the polarized atomic orbital (PAO) method [M. S. Lee and M. Head-Gordon, J. Chem. Phys. 107, 9085 (1997)] to construct minimal basis sets optimized in the molecular environment. The minimal basis set derives its flexibility from the fact that it is formed as a linear combination of a larger set of atomic orbitals. This approach significantly reduces the number of independent variables to be determined during a calculation, while retaining most of the essential chemistry resulting from the admixture of higher angular momentum functions. Furthermore, we combine the PAO method with linear scaling algorithms. We use the Chebyshev polynomial expansion method, the conjugate gradient density matrix search, and the canonical purification of the density matrix. The combined scheme overcomes one of the major drawbacks of standard approaches for large nonorthogonal basis sets, namely numerical instabilities resulting from ill-conditioned overlap matrices. We find that the condition number of the PAO overlap matrix is independent from the condition number of the underlying extended basis set, and consequently no numerical instabilities are encountered. Various applications are shown to confirm this conclusion and to compare the performance of the PAO method with extended basis-set calculations.

Approximation of a Common Element of the Fixed Point Sets of Multivalued Strictly Pseudocontractive-Type Mappings and the Set of Solutions of an Equilibrium Problem in Hilbert Spaces

Directory of Open Access Journals (Sweden)

F. O. Isiogugu

2016-01-01

Full Text Available The strong convergence of a hybrid algorithm to a common element of the fixed point sets of multivalued strictly pseudocontractive-type mappings and the set of solutions of an equilibrium problem in Hilbert spaces is obtained using a strict fixed point set condition. The obtained results improve, complement, and extend the results on multivalued and single-valued mappings in the contemporary literature.

Standard model extended by a heavy singlet: Linear vs. nonlinear EFT

Energy Technology Data Exchange (ETDEWEB)

Buchalla, G., E-mail: gerhard.buchalla@lmu.de; Catà, O.; Celis, A.; Krause, C.

2017-04-15

We consider the Standard Model extended by a heavy scalar singlet in different regions of parameter space and construct the appropriate low-energy effective field theories up to first nontrivial order. This top-down exercise in effective field theory is meant primarily to illustrate with a simple example the systematics of the linear and nonlinear electroweak effective Lagrangians and to clarify the relation between them. We discuss power-counting aspects and the transition between both effective theories on the basis of the model, confirming in all cases the rules and procedures derived in previous works from a bottom-up approach.

Extended Group Contribution Model for Polyfunctional Phase Equilibria

DEFF Research Database (Denmark)

Abildskov, Jens

of physical separation processes. In a thermodynamic sense, design requires detailed knowledge of activity coefficients in the phases at equilibrium. The prediction of these quantities from a minimum of experimental data is the broad scope of this thesis. Adequate equations exist for predicting vapor......Material and energy balances and equilibrium data form the basis of most design calculations. While material and energy balances may be stated without much difficulty, the design engineer is left with a choice between a wide variety of models for describing phase equilibria in the design......-liquid equilibria from data on binary mixtures, composed of structurally simple molecules with a single functional group. More complex is the situation with mixtures composed of structurally more complicated molecules or molecules with more than one functional group. The UNIFAC method is extended to handle...

[Basis for designing a medical course curriculum].

Science.gov (United States)

Villarreal, R; Bojalil, L F; Mercer, H

1977-01-01

This article sets forth the reasons for the structure given to the Division of Biology and Health on the Xochimilco campus of Metropolitan Autonomous University in Mexico: to adjust the university to the process of social change going forward in the country and gear the university to the problems of the present by avoiding the rigidity of its structure. The basic aspects of curriculum design are cited against a background of an historical analysis of the socioeconomic structure of education and health. The principles underlying the curriculum and the course work are then described on the basis of that analysis.

To Solution of Classical Problem Pertaining to Magnetic Interference of Overhead Power Transmission Line on Extended Conducting Communications

Directory of Open Access Journals (Sweden)

V. I. Glushko

2013-01-01

Full Text Available The paper considers a problem pertaining to magnetic interference of overhead power transmission lines and high-voltage bus bars of electrical installations on extended conducting communications and secondary circuits of relay protection and automation. A simplified task solution has been obtained on the basis of the Carson integral approximation.

Cubical sets as a classifying topos

DEFF Research Database (Denmark)

Spitters, Bas

Coquand’s cubical set model for homotopy type theory provides the basis for a computational interpretation of the univalence axiom and some higher inductive types, as implemented in the cubical proof assistant. We show that the underlying cube category is the opposite of the Lawvere theory of De...... Morgan algebras. The topos of cubical sets itself classifies the theory of ‘free De Morgan algebras’. This provides us with a topos with an internal ‘interval’. Using this interval we construct a model of type theory following van den Berg and Garner. We are currently investigating the precise relation...

Evaluation of the volatility basis-set approach for the simulation of organic aerosol formation in the Mexico City metropolitan area

Directory of Open Access Journals (Sweden)

A. P. Tsimpidi

2010-01-01

Full Text Available New primary and secondary organic aerosol modules have been added to PMCAMx, a three dimensional chemical transport model (CTM, for use with the SAPRC99 chemistry mechanism based on recent smog chamber studies. The new modelling framework is based on the volatility basis-set approach: both primary and secondary organic components are assumed to be semivolatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. This new framework with the use of the new volatility basis parameters for low-NO_x and high-NO_x conditions tends to predict 4–6 times higher anthropogenic SOA concentrations than those predicted with the older generation of models. The resulting PMCAMx-2008 was applied in Mexico City Metropolitan Area (MCMA for approximately a week during April 2003 during a period of very low regional biomass burning impact. The emission inventory, which uses as a starting point the MCMA 2004 official inventory, is modified and the primary organic aerosol (POA emissions are distributed by volatility based on dilution experiments. The predicted organic aerosol (OA concentrations peak in the center of Mexico City, reaching values above 40 μg m⁻³. The model predictions are compared with the results of the Positive Matrix Factorization (PMF analysis of the Aerosol Mass Spectrometry (AMS observations. The model reproduces both Hydrocarbon-like Organic Aerosol (HOA and Oxygenated Organic Aerosol (OOA concentrations and diurnal profiles. The small OA underprediction during the rush-hour periods and overprediction in the afternoon suggest potential improvements to the description of fresh primary organic emissions and the formation of the oxygenated organic aerosols, respectively, although they may also be due to errors in the simulation of dispersion and vertical mixing. However, the AMS OOA data are not specific enough to prove that the model reproduces the organic aerosol

EXTENDED STAR FORMATION IN THE INTERMEDIATE-AGE LARGE MAGELLANIC CLOUD STAR CLUSTER NGC 2209

International Nuclear Information System (INIS)

Keller, Stefan C.; Mackey, A. Dougal; Da Costa, Gary S.

2012-01-01

We present observations of the 1 Gyr old star cluster NGC 2209 in the Large Magellanic Cloud made with the GMOS imager on the Gemini South Telescope. These observations show that the cluster exhibits a main-sequence turnoff that spans a broader range in luminosity than can be explained by a single-aged stellar population. This places NGC 2209 amongst a growing list of intermediate-age (1-3 Gyr) clusters that show evidence for extended or multiple epochs of star formation of between 50 and 460 Myr in extent. The extended main-sequence turnoff observed in NGC 2209 is a confirmation of the prediction in Keller et al. made on the basis of the cluster's large core radius. We propose that secondary star formation is a defining feature of the evolution of massive star clusters. Dissolution of lower mass clusters through evaporation results in only clusters that have experienced secondary star formation surviving for a Hubble time, thus providing a natural connection between the extended main-sequence turnoff phenomenon and the ubiquitous light-element abundance ranges seen in the ancient Galactic globular clusters.

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit

KAUST Repository

Richard, Ryan M.

2016-01-05

© 2016 American Chemical Society. In designing organic materials for electronics applications, particularly for organic photovoltaics (OPV), the ionization potential (IP) of the donor and the electron affinity (EA) of the acceptor play key roles. This makes OPV design an appealing application for computational chemistry since IPs and EAs are readily calculable from most electronic structure methods. Unfortunately reliable, high-accuracy wave function methods, such as coupled cluster theory with single, double, and perturbative triples [CCSD(T)] in the complete basis set (CBS) limit are too expensive for routine applications to this problem for any but the smallest of systems. One solution is to calibrate approximate, less computationally expensive methods against a database of high-accuracy IP/EA values; however, to our knowledge, no such database exists for systems related to OPV design. The present work is the first of a multipart study whose overarching goal is to determine which computational methods can be used to reliably compute IPs and EAs of electron acceptors. This part introduces a database of 24 known organic electron acceptors and provides high-accuracy vertical IP and EA values expected to be within ±0.03 eV of the true non-relativistic, vertical CCSD(T)/CBS limit. Convergence of IP and EA values toward the CBS limit is studied systematically for the Hartree-Fock, MP2 correlation, and beyond-MP2 coupled cluster contributions to the focal point estimates.

Regulatory requirements on accident management and emergency preparedness - concept of nuclear and radiation safety during beyond-design-basis accidents

International Nuclear Information System (INIS)

Yanke, R.

2002-01-01

Actual practice the and proposals for further activities in the field of Accident Management (AM) in the member countries of the Co-operation Forum of WWER regulators and in Western countries have been assessed. Further the results of the last working group on AM , the overview of interactions of severe accident research and the regulatory positions in various countries, IAEA reports, practice in Switzerland and Finland, were taken into consideration. From this information, the working group derived recommendations on Accident Management. The general proposals correspond to the present state of the art on AM. They do not describe the whole spectra of recommendations on AM for NPPs with WWER reactors. A basis for the implementation of an AM program is given, which could be extended in a follow-up working group. The developments and research concerning AM have to be continued. The positions of various countries with regard to the 'Interactions of severe accident research and the regulatory positions' are given. On the basis of the working group proposals, the WWER regulators could set regulatory requirements and support further developments of AM strategies, making use of the benefits of common features of NPPs with WWER reactors. Concerted actions in the field of AM between the WWER regulators would bundle the development of a unified concept of recommendations and speed up the implementation of AM measures in order to minimise the risks involved in nuclear power generation

Complete sets of commuting observables of Greenberger-Horne-Zeilinger states

International Nuclear Information System (INIS)

Ruan, M.Q.; Zeng, J.Y.

2004-01-01

Complete sets of commuting observables (CSCOs) of the form Σ N =Π i=1 N σ iα i (α i =x,y,z) for an N-qubit system are extracted by a simple graphic approach. One can construct 2x3 N sets of operators, each set consisting of K N commuting Σ N , K N =2 N-1 +1 for even N, and 2 N-1 for odd N. Any N functional-independent operators among the K N operators may be adopted as a CSCO, whose simultaneous eigenstates (SEs) span an orthonormal basis of N-qubit space. These SEs have reduced density matrix of rank 2 and can be reduced to the Greenberger-Horne-Zeilinger (GHZ) state form of Eq. (2) in suitable representations. The all-versus-nothing demolition of the elements of reality holds for each basis of the form of Eq. (2) for N-qubit (N≥3) systems. Σ N may be considered as the infinitesimal operator of rotational operator R(α 1 ,α 2 ,...α N )=Π i=1 N exp[-iπσ iα i /2] , whose eigenvalue (signature) r=e -iπα , or signature exponent α, may be equivalently used for characterizing each basis.

A complete basis for a perturbation expansion of the general N-body problem

International Nuclear Information System (INIS)

Laing, W Blake; Kelle, David W; Dunn, Martin; Watson, Deborah K

2009-01-01

We discuss a basis set developed to calculate perturbation coefficients in an expansion of the general N-body problem. This basis has two advantages. First, the basis is complete order-by-order for the perturbation series. Second, the number of independent basis tensors spanning the space for a given order does not scale with N, the number of particles, despite the generality of the problem. At first order, the number of basis tensors is 25 for all N, i.e. the problem scales as N 0 , although one would initially expect an N 6 scaling at first order. The perturbation series is expanded in inverse powers of the spatial dimension. This results in a maximally symmetric configuration at lowest order which has a point group isomorphic with the symmetric group, S N . The resulting perturbation series is order-by-order invariant under the N! operations of the S N point group which is responsible for the slower than exponential growth of the basis. In this paper, we demonstrate the completeness of the basis and perform the first test of this formalism through first order by comparing to an exactly solvable fully interacting problem of N particles with a two-body harmonic interaction potential

Simulating the oxygen content of ambient organic aerosol with the 2D volatility basis set

Directory of Open Access Journals (Sweden)

B. N. Murphy

2011-08-01

Full Text Available A module predicting the oxidation state of organic aerosol (OA has been developed using the two-dimensional volatility basis set (2D-VBS framework. This model is an extension of the 1D-VBS framework and tracks saturation concentration and oxygen content of organic species during their atmospheric lifetime. The host model, a one-dimensional Lagrangian transport model, is used to simulate air parcels arriving at Finokalia, Greece during the Finokalia Aerosol Measurement Experiment in May 2008 (FAME-08. Extensive observations were collected during this campaign using an aerosol mass spectrometer (AMS and a thermodenuder to determine the chemical composition and volatility, respectively, of the ambient OA. Although there are several uncertain model parameters, the consistently high oxygen content of OA measured during FAME-08 (O:C = 0.8 can help constrain these parameters and elucidate OA formation and aging processes that are necessary for achieving the high degree of oxygenation observed. The base-case model reproduces observed OA mass concentrations (measured mean = 3.1 μg m⁻³, predicted mean = 3.3 μg m⁻³ and O:C (predicted O:C = 0.78 accurately. A suite of sensitivity studies explore uncertainties due to (1 the anthropogenic secondary OA (SOA aging rate constant, (2 assumed enthalpies of vaporization, (3 the volatility change and number of oxygen atoms added for each generation of aging, (4 heterogeneous chemistry, (5 the oxidation state of the first generation of compounds formed from SOA precursor oxidation, and (6 biogenic SOA aging. Perturbations in most of these parameters do impact the ability of the model to predict O:C well throughout the simulation period. By comparing measurements of the O:C from FAME-08, several sensitivity cases including a high oxygenation case, a low oxygenation case, and biogenic SOA aging case are found to unreasonably depict OA aging, keeping in mind that this study does not consider

An Extended Step-Wise Weight Assessment Ratio Analysis with Symmetric Interval Type-2 Fuzzy Sets for Determining the Subjective Weights of Criteria in Multi-Criteria Decision-Making Problems

Directory of Open Access Journals (Sweden)

Mehdi Keshavarz-Ghorabaee

2018-03-01

Full Text Available Determination of subjective weights, which are based on the opinions and preferences of decision-makers, is one of the most important matters in the process of multi-criteria decision-making (MCDM. Step-wise Weight Assessment Ratio Analysis (SWARA is an efficient method for obtaining the subjective weights of criteria in the MCDM problems. On the other hand, decision-makers may express their opinions with a degree of uncertainty. Using the symmetric interval type-2 fuzzy sets enables us to not only capture the uncertainty of information flexibly but also to perform computations simply. In this paper, we propose an extended SWARA method with symmetric interval type-2 fuzzy sets to determine the weights of criteria based on the opinions of a group of decision-makers. The weights determined by the proposed approach involve the uncertainty of decision-makers’ preferences and the symmetric form of the weights makes them more interpretable. To show the procedure of the proposed approach, it is used to determine the importance of intellectual capital dimensions and components in a company. The results show that the proposed approach is efficient in determining the subjective weights of criteria and capturing the uncertainty of information.

Extended thermodynamics

CERN Document Server

Müller, Ingo

1993-01-01

Physicists firmly believe that the differential equations of nature should be hyperbolic so as to exclude action at a distance; yet the equations of irreversible thermodynamics - those of Navier-Stokes and Fourier - are parabolic. This incompatibility between the expectation of physicists and the classical laws of thermodynamics has prompted the formulation of extended thermodynamics. After describing the motifs and early evolution of this new branch of irreversible thermodynamics, the authors apply the theory to mon-atomic gases, mixtures of gases, relativistic gases, and "gases" of phonons and photons. The discussion brings into perspective the various phenomena called second sound, such as heat propagation, propagation of shear stress and concentration, and the second sound in liquid helium. The formal mathematical structure of extended thermodynamics is exposed and the theory is shown to be fully compatible with the kinetic theory of gases. The study closes with the testing of extended thermodynamics thro...

Scale-invariant extended inflation

International Nuclear Information System (INIS)

Holman, R.; Kolb, E.W.; Vadas, S.L.; Wang, Y.

1991-01-01

We propose a model of extended inflation which makes use of the nonlinear realization of scale invariance involving the dilaton coupled to an inflaton field whose potential admits a metastable ground state. The resulting theory resembles the Jordan-Brans-Dicke version of extended inflation. However, quantum effects, in the form of the conformal anomaly, generate a mass for the dilaton, thus allowing our model to evade the problems of the original version of extended inflation. We show that extended inflation can occur for a wide range of inflaton potentials with no fine-tuning of dimensionless parameters required. Furthermore, we also find that it is quite natural for the extended-inflation period to be followed by an epoch of slow-rollover inflation as the dilaton settles down to the minimum of its induced potential

Extended Lagrangian formalism for rheonomic systems with variable mass

Directory of Open Access Journals (Sweden)

Mušicki Đorđe

2017-01-01

Full Text Available In this paper the extended Lagrangian formalism for the rheonomic systems (Dj. Mušicki, 2004, which began with the modification of the mechanics of such systems (V. Vujičić, 1987, is extended to the systems with variable mass, with emphasis on the corresponding energy relations. This extended Lagrangian formalism is based on the extension of the set of chosen generalized coordinates by new quantities, suggested by the form of nonstationary constraints, which determine the position of the frame of reference in respect to which these generalized coordinates refer. As a consequence, an extended system of the Lagrangian equations is formulated, accommodated to the variability of the masses of particles, where the additional ones correspond to the additional generalized coordinates. By means of these equations, the energy relations of such systems have been studied, where it is demonstrated that here there are four types of energy conservation laws. The obtained energy laws are more complete and natural than the corresponding ones in the usual Lagrangian formulation for such systems. It is demonstrated that the obtained energy laws, are in full accordance with the energy laws in the corresponding vector formulation, if they are expressed in terms of the quantities introduced in this formulation of mechanics. The obtained results are illustrated by an example: the motion of a rocket, which ejects the gasses backwards, while this rocket moves up a straight line on an oblique plane, which glides uniformly in a horizontal direction.

Extended Business Sector Data on Outputs and Inputs for the U.S.: 1987-2011

OpenAIRE

Diewert, Erwin

2013-01-01

Using recent data from the Bureau of Economic Analysis (BEA), the Bureau of Labour Statistics (BLS), the Board of Governors of the Federal Reserve System (or Federal Reserve Board or FRB) and the US Department of Agriculture (USDA), the paper constructs a top down data set that covers the outputs produced and inputs used by an Extended Private Sector of the US economy for the years 1987-2011. The Extended Private Sector consists of the entire US economy less the inputs used and outputs produc...

Roothaan’s approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior

Energy Technology Data Exchange (ETDEWEB)

Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.; Vargas, Rubicelia; Garza, Jorge, E-mail: jgo@xanum.uam.mx [Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa C. P. 09340, México D. F., México (Mexico)

2015-07-21

In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.

Beyond SMART? A New Framework for Goal Setting

Science.gov (United States)

Day, Trevor; Tosey, Paul

2011-01-01

This article extends currently reported theory and practice in the use of learning goals or targets with students in secondary and further education. Goal-setting and action-planning constructs are employed in personal development plans (PDPs) and personal learning plans (PLPs) and are advocated as practice within the English national policy…

Problem-Matched Basis Functions for Microstrip Coupled Slot Arrays based on Transmission Line Green+s Functions (TLGF)

NARCIS (Netherlands)

Bruni, S.; Llombart, N.; Neto, A.; Gerini, G.; Maci, S.

2004-01-01

A method is proposed for the analysis of arrays of linear printed antennas. After the formulation of pertinent set of integral equations, the appropriate equivalent currents of the Method of Moments are represented in terms of two sets of entire domain basis functions. These functions synthesize on

On semi star generalized closed sets in bitopological spaces.

Directory of Open Access Journals (Sweden)

K. Kannan

2010-07-01

Full Text Available K. Chandrasekhara Rao and K. Joseph [5] introduced the concepts of semi star generalized open sets and semi star generalized closed sets in a topological space. The same concept was extended to bitopological spaces by K. Chan-drasekhara Rao and K. Kannan [6,7]. In this paper, we continue the study of τ1τ2-s∗g closed sets inbitopology and we introduced the newly related concept of pairwise s∗g-continuous mappings. Also S∗GO-connectedness and S∗GO-compactness are introduced in bitopological spaces and some of their properties are established.

Abstraction by Set-Membership

DEFF Research Database (Denmark)

Mödersheim, Sebastian Alexander

2010-01-01

The abstraction and over-approximation of protocols and web services by a set of Horn clauses is a very successful method in practice. It has however limitations for protocols and web services that are based on databases of keys, contracts, or even access rights, where revocation is possible, so...... that the set of true facts does not monotonically grow with the transitions. We extend the scope of these over-approximation methods by defining a new way of abstraction that can handle such databases, and we formally prove that the abstraction is sound. We realize a translator from a convenient specification...... language to standard Horn clauses and use the verifier ProVerif and the theorem prover SPASS to solve them. We show by a number of examples that this approach is practically feasible for wide variety of verification problems of security protocols and web services....

Exponential formula for the reachable sets of quantum stochastic differential inclusions

International Nuclear Information System (INIS)

Ayoola, E.O.

2001-07-01

We establish an exponential formula for the reachable sets of quantum stochastic differential inclusions (QSDI) which are locally Lipschitzian with convex values. Our main results partially rely on an auxiliary result concerning the density, in the topology of the locally convex space of solutions, of the set of trajectories whose matrix elements are continuously differentiable By applying the exponential formula, we obtain results concerning convergence of the discrete approximations of the reachable set of the QSDI. This extends similar results of Wolenski for classical differential inclusions to the present noncommutative quantum setting. (author)

Information sets as permutation cycles for quadratic residue codes

Directory of Open Access Journals (Sweden)

Richard A. Jenson

1982-01-01

Full Text Available The two cases p=7 and p=23 are the only known cases where the automorphism group of the [p+1,   (p+1/2] extended binary quadratic residue code, O(p, properly contains PSL(2,p. These codes have some of their information sets represented as permutation cycles from Aut(Q(p. Analysis proves that all information sets of Q(7 are so represented but those of Q(23 are not.

Basis states for the rotational and vibrational limits of nuclear collective motion

International Nuclear Information System (INIS)

Vanagas, V.; Alishauskas, S.; Kalinauskas, R.; Nadzhakov, E.

1980-01-01

Basis states characterized by quantum numbers traditionally used in the rotational and the vibrational limits are treated in an unified way. An explicit basis construction in the Hilbert space of the collective phenomenological nuclear Hamiltonian generalized to six degrees of freedom in both limits is given. This generalization reduces to including an additional degree of freedom allowing to treat both cases within a collective substance of the complete many-body Hilbert space. A group-theoretical approach is applied. From this point of view the problem is reduced to the construction of a set of U(6)-irreducible states labelled by quantum numbers of two special chains of subgroups adapted for the rotational and vibrational limits. In particular, the generalization is more complicated in the case of the chain for the rotational limits. The explicit construction of a basis for both limits is carried out in two steps: 1) construction of the highest weight state for corresponding group irreducible representation - in the case of the rotational limit U(3) and of the vibrational limit O(5); 2) generating a complete set of states by the projection technique. In this framework it is possible to diagonalize a general phenomenological Hamiltonian in cases different from both limits. It is also possible to calculate transition probabilities induced by any physical quantity

Molecular basis for mitochondrial signaling

CERN Document Server

2017-01-01

This book covers recent advances in the study of structure, function, and regulation of metabolite, protein and ion translocating channels, and transporters in mitochondria. A wide array of cutting-edge methods are covered, ranging from electrophysiology and cell biology to bioinformatics, as well as structural, systems, and computational biology. At last, the molecular identity of two important channels in the mitochondrial inner membrane, the mitochondrial calcium uniporter and the mitochondrial permeability transition pore have been established. After years of work on the physiology and structure of VDAC channels in the mitochondrial outer membrane, there have been multiple discoveries on VDAC permeation and regulation by cytosolic proteins. Recent breakthroughs in structural studies of the mitochondrial cholesterol translocator reveal a set of novel unexpected features and provide essential clues for defining therapeutic strategies. Molecular Basis for Mitochondrial Signaling covers these and many more re...

A novel phosphorylcholine-coated contact lens for extended wear use.

Science.gov (United States)

Court, J L; Redman, R P; Wang, J H; Leppard, S W; Obyrne, V J; Small, S A; Lewis, A L; Jones, S A; Stratford, P W

2001-12-01

The preparation and characterisation of a new phosphorylcholine (PC)-coated silicone hydrogel contact lens for use in extended wear is described. The Michael-type addition of amines to acrylates forms the basis of the synthesis of a novel silicone-based macromer with hydrophilic functionality. It is demonstrated that this macromer can be combined with other silicone-based monomers, hydrophilic monomers and crosslinker to produce a contact lenses formulation. Examples of lenses with water contents of 33% and 46% are illustrated and their properties compared to other commercially available lenses. Materials with comparatively low modulus (2-4MPa) with excellent elongation to break (>200%) can be obtained using this technology. In addition to the mechanical aspects. both the oxygen and solute permeabilities of the material can be controlled by the hydrophilic: hydrophobic monomer balance in the formulation. to obtain materials with attributes suitable for extended wear use. The PC coating is achieved by means of an in-mould coating (IMC) technique that produces a uniform and stable surface as determined by staining and XPS. The coating imparts both improved lens wettability (advancing contact angle of approximately 50 with virtually no hysteresis) and lower protein adsorption relative to the uncoated lens.

Exploring empowerment in settings: mapping distributions of network power.

Science.gov (United States)

Neal, Jennifer Watling

2014-06-01

This paper brings together two trends in the empowerment literature-understanding empowerment in settings and understanding empowerment as relational-by examining what makes settings empowering from a social network perspective. Specifically, extending Neal and Neal's (Am J Community Psychol 48(3/4):157-167, 2011) conception of network power, an empowering setting is defined as one in which (1) actors have existing relationships that allow for the exchange of resources and (2) the distribution of network power among actors in the setting is roughly equal. The paper includes a description of how researchers can examine distributions of network power in settings. Next, this process is illustrated in both an abstract example and using empirical data on early adolescents' peer relationships in urban classrooms. Finally, implications for theory, methods, and intervention related to understanding empowering settings are explored.

Conceptual basis of the master directed diagram

International Nuclear Information System (INIS)

Kelly, M.; Billington, D.

1998-01-01

This document forms part of a suite of documents describing the Nirex model development programme. The programme is designed to provide a clear audit trail from the identification of significant features, events and processes (FEPs) to the models and modelling processes employed within a detailed safety assessment. A five stage approach has been adopted, which provides a systematic framework for addressing uncertainty and for the documentation of all modelling decisions and assumptions. The five stages are as follows: Stage 1: EP analysis - compilation and structuring of a FEP database; Stage 2: Scenario and conceptual model development; Stage 3: mathematical model development; Stage 4: Software development; Stage 5: confidence building. This report describes the work involved in Stage 1 of the Nirex model development programme, FEP analysis. The aim of FEP analysis is to produce a set of FEPs and FEP interactions that form the basis for the scenario and conceptual model development in Stage 2. There are two requirements for the set of FEPs and FEP interactions; first, all aspects material to the performance of the disposal system should be covered, i.e. the set should be comprehensive, and secondly a clear audit trail of decisions, consensus and analysis should be maintained

Harmonization of interests as a methodological basis of logistics

Directory of Open Access Journals (Sweden)

V. V. Baginova

2015-01-01

Full Text Available The article is devoted to the methodology of logistics. The basis of this methodology is the harmonization of interests of all participants of process of distribution. The methodology consists of a refusal from a fragmented approach to the management of merchandise, the use of categories of economic trade-offs, the open exchange of information and joint determination of the final price of the goods, based on the convergence of cost and value pricing methods and tariff setting.

Relativistic theory of nuclear magnetic resonance parameters in a Gaussian basis representation

International Nuclear Information System (INIS)

Kutzelnigg, Werner; Liu Wenjian

2009-01-01

The calculation of NMR parameters from relativistic quantum theory in a Gaussian basis expansion requires some care. While in the absence of a magnetic field the expansion in a kinetically balanced basis converges for the wave function in the mean and for the energy with any desired accuracy, this is not necessarily the case for magnetic properties. The results for the magnetizability or the nuclear magnetic shielding are not even correct in the nonrelativistic limit (nrl) if one expands the original Dirac equation in a kinetically balanced Gaussian basis. This defect disappears if one starts from the unitary transformed Dirac equation as suggested by Kutzelnigg [Phys. Rev. A 67, 032109 (2003)]. However, a new difficulty can arise instead if one applies the transformation in the presence of the magnetic field of a point nucleus. If one decomposes certain contributions, the individual terms may diverge, although their sum is regular. A controlled cancellation may become difficult and numerical instabilities can arise. Various ways exist to avoid these singularities and at the same time get the correct nrl. There are essentially three approaches intermediate between the transformed and the untransformed formulation, namely, the bispinor decomposition, the decomposition of the lower component, and the hybrid unitary transformation partially at operator and partially at matrix level. All three possibilities were first considered by Xiao et al. [J. Chem. Phys. 126, 214101 (2007)] in a different context and in a different nomenclature. Their analysis and classification in a more general context are given here for the first time. Use of an extended balanced basis has no advantages and has other drawbacks and is not competitive, while the use of a restricted magnetic balance basis can be justified.

An extended data mining method for identifying differentially expressed assay-specific signatures in functional genomic studies

Directory of Open Access Journals (Sweden)

Rollins Derrick K

2010-12-01

Full Text Available Abstract Background Microarray data sets provide relative expression levels for thousands of genes for a small number, in comparison, of different experimental conditions called assays. Data mining techniques are used to extract specific information of genes as they relate to the assays. The multivariate statistical technique of principal component analysis (PCA has proven useful in providing effective data mining methods. This article extends the PCA approach of Rollins et al. to the development of ranking genes of microarray data sets that express most differently between two biologically different grouping of assays. This method is evaluated on real and simulated data and compared to a current approach on the basis of false discovery rate (FDR and statistical power (SP which is the ability to correctly identify important genes. Results This work developed and evaluated two new test statistics based on PCA and compared them to a popular method that is not PCA based. Both test statistics were found to be effective as evaluated in three case studies: (i exposing E. coli cells to two different ethanol levels; (ii application of myostatin to two groups of mice; and (iii a simulated data study derived from the properties of (ii. The proposed method (PM effectively identified critical genes in these studies based on comparison with the current method (CM. The simulation study supports higher identification accuracy for PM over CM for both proposed test statistics when the gene variance is constant and for one of the test statistics when the gene variance is non-constant. Conclusions PM compares quite favorably to CM in terms of lower FDR and much higher SP. Thus, PM can be quite effective in producing accurate signatures from large microarray data sets for differential expression between assays groups identified in a preliminary step of the PCA procedure and is, therefore, recommended for use in these applications.

Regulation of Federal radioactive waste activities. Report to Congress on extending the Nuclear Regulatory Commission's licensing or regulatory authority to Federal radioactive waste storage and disposal activities

International Nuclear Information System (INIS)

1979-09-01

The report contains two recommendations for extending the Commission's regulatory authority: (1) NRC licensing authority should be extended to cover all new DOE facilities for disposal of transuranic (TRU) waste and nondefense low-level waste. (2) A pilot program, focused on a few specific DOE waste management activities, should be established to test the feasibility of extending NRC regulatory authority on a consultative basis to DOE waste management activities not now covered by NRC's licensing authority or its extension as recommended in Recommendation 1

Risk Metrics and Measures for an Extended PSA

International Nuclear Information System (INIS)

Wielenberg, A.; Loeffler, H.; Hasnaoui, C.; Burgazzi, L.; Cazzoli, E.; Jan, P.; La Rovere, S.; Siklossy, T.; Vitazkova, J.; Raimond, E.

2016-01-01

This report provides a review of the main used risk measures for Level 1 and Level 2 PSA. It depicts their advantages, limitations and disadvantages and develops some more precise risk measures relevant for extended PSAs and helpful for decision-making. This report does not recommend or suggest any quantitative value for the risk measures. It does not discuss in details decision-making based on PSA results neither. The choice of one appropriate risk measure or a set of risk measures depends on the decision making approach as well as on the issue to be decided. The general approach for decision making aims at a multi-attribute approach. This can include the use of several risk measures as appropriate. Section 5 provides some recommendations on the main risk metrics to be used for an extended PSA. For Level 1 PSA, Fuel Damage Frequency and Radionuclide Mobilization Frequency are recommended. For Level 2 PSA, the characterization of loss of containment function and a total risk measure based on the aggregated activity releases of all sequences rated by their frequencies is proposed. (authors)

An assessment of threshold shifts in nonprofessional pop/rock musicians using conventional and extended high-frequency audiometry.

Science.gov (United States)

Schmuziger, Nicolas; Patscheke, Jochen; Probst, Rudolf

2007-09-01

The clinical value of extended high-frequency audiometry for the detection of noise-induced hearing loss has not been established conclusively. The purpose of this study was to assess the relative temporary threshold shift (TTS) in two frequency regions (conventional versus extended high frequency). In this exploratory study, pure-tone thresholds from 0.5 to 14 kHz were measured in both ears of 16 nonprofessional pop/rock musicians (mean age, 35 yr; range, 27 to 49 yr), before and after a 90-minute rehearsal session. All had experienced repeated exposures to intense sound levels during at least 5 yr of their musical careers. After the rehearsal, median threshold levels were found to be significantly poorer for frequencies from 0.5 to 8 kHz (Wilcoxon signed rank test, p extended high-frequency range from 9 to 14 kHz. Decreases in the median threshold values measured before the rehearsal were present across the conventional frequency range, most notably at 6 kHz, but were not observed in the extended high-frequency range. On the basis of these results, extended high-frequency audiometry does not seem advantageous as a means of the early detection of noise-induced hearing loss.

The use of economic criteria in providing a basis for safe reactor operation

International Nuclear Information System (INIS)

Graham, J.

1989-01-01

Probabilistic criteria based upon an acceptance measure of protection for owner investment can complete the range of design probabilistic criteria between those set by acceptance public safety and those set by acceptable reliability in plant operation. Criteria which address the protection of owner investment have the benefit of lowering risk in adjacent risk regions by providing greater reliability in operation as well as less risk to the safety of the public and the environment. Such investment protection criteria are currently being used to extend plant life but they could also be used very beneficially as part of the initial design process. In this paper trial criteria are suggested which address the risk of extended plant shutdown with the resultant necessity to purchase replacement power, and the risk of replacement of expensive plant components. Additional financial assessment is required to ensure that there is a proper correlation between acceptable measures of owner-investment protection and the levels of probabilistic defence suggested, but the trial criteria proposed can be used as important practical design criteria

Response to capacitating stimuli indicates extender-related differences in boar sperm function.

Science.gov (United States)

Schmid, S; Henning, H; Petrunkina, A M; Weitze, K F; Waberski, D

2013-10-01

Spermatozoa, especially those of the porcine species, are highly susceptible to in vitro chilling and ageing. Extenders are continuously developed to protect boar spermatozoa from chilling injury. New semen extenders and other modified preservation strategies require sensitive testing for essential sperm functions. The key process on the pathway of fertilization is capacitation. The aim of the present study was to examine whether the specific response to capacitating stimuli is sensitive enough to indicate different preservation capacities of extenders during hypothermic storage of boar spermatozoa. Semen was diluted in Beltsville Thawing Solution (BTS) and Androstar Plus and kept for 3 h at 22°C or stored at 17°C, 10°C, and 5°C. Semen was analyzed at 24 and 96 h of storage. Motility and membrane integrity remained at high levels, except for lower values when stored in BTS at 5°C. Washed subsamples were incubated in capacitating medium (Tyrode) and control medium and were assessed for intracellular calcium concentration and integrity of plasma membranes using a flow cytometer. On the basis of the loss of low-calcium live cells in a kinetic approach, the specific response to capacitation stimuli was determined. There was a higher loss of response in semen stored hypothermically in the standard extender BTS compared to Androstar Plus. Assessment of the extent of phospholipid disorder under capacitating and control conditions by use of merocyanine staining did not reveal any significant extender-related differences. A field insemination trial with 778 sows was performed to relate in vitro results to fertility. Fertility parameters did not differ in semen stored up to 48 h at 10°C in Androstar Plus compared to controls stored at 17°C in BTS. In conclusion, assessment of specific reactivity to capacitating stimuli appears to be a sensitive tool for detection of extender-dependent alterations in functionality of chilled boar spermatozoa.

The prefabricated building risk decision research of DM technology on the basis of Rough Set

Science.gov (United States)

Guo, Z. L.; Zhang, W. B.; Ma, L. H.

2017-08-01

With the resources crises and more serious pollution, the green building has been strongly advocated by most countries and become a new building style in the construction field. Compared with traditional building, the prefabricated building has its own irreplaceable advantages but is influenced by many uncertainties. So far, a majority of scholars have been studying based on qualitative researches from all of the word. This paper profoundly expounds its significance about the prefabricated building. On the premise of the existing research methods, combined with rough set theory, this paper redefines the factors which affect the prefabricated building risk. Moreover, it quantifies risk factors and establish an expert knowledge base through assessing. And then reduced risk factors about the redundant attributes and attribute values, finally form the simplest decision rule. This simplest decision rule, which is based on the DM technology of rough set theory, provides prefabricated building with a controllable new decision-making method.

Method for Phenotypic Detection of Extended-Spectrum Beta-Lactamases in Enterobacter Species in the Routine Clinical Setting ▿

Science.gov (United States)

Stuart, James Cohen; Diederen, Bram; al Naiemi, Nashwan; Fluit, Ad; Arents, Niek; Thijsen, Steven; Vlaminckx, Bart; Mouton, Johan W.; Leverstein-van Hall, Maurine

2011-01-01

In 271 Enterobacter blood culture isolates from 12 hospitals, extended-spectrum beta-lactamase (ESBL) prevalence varied between 0% and 30% per hospital. High prevalence was associated with dissemination, indicating the potential relevance of infection control measures. Screening with cefepime or Vitek 2, followed by a cefepime/cefepime-clavulanate Etest, was an accurate strategy for ESBL detection in Enterobacter isolates (positive predictive value, 100%; negative predictive value, 99%). PMID:21562100

Algebraic Specifications, Higher-order Types and Set-theoretic Models

DEFF Research Database (Denmark)

Kirchner, Hélène; Mosses, Peter David

2001-01-01

, and power-sets. This paper presents a simple framework for algebraic specifications with higher-order types and set-theoretic models. It may be regarded as the basis for a Horn-clause approximation to the Z framework, and has the advantage of being amenable to prototyping and automated reasoning. Standard......In most algebraic  specification frameworks, the type system is restricted to sorts, subsorts, and first-order function types. This is in marked contrast to the so-called model-oriented frameworks, which provide higer-order types, interpreted set-theoretically as Cartesian products, function spaces...... set-theoretic models are considered, and conditions are given for the existence of initial reduct's of such models. Algebraic specifications for various set-theoretic concepts are considered....

Extended cox regression model: The choice of timefunction

Science.gov (United States)

Isik, Hatice; Tutkun, Nihal Ata; Karasoy, Durdu

2017-07-01

Cox regression model (CRM), which takes into account the effect of censored observations, is one the most applicative and usedmodels in survival analysis to evaluate the effects of covariates. Proportional hazard (PH), requires a constant hazard ratio over time, is the assumptionofCRM. Using extended CRM provides the test of including a time dependent covariate to assess the PH assumption or an alternative model in case of nonproportional hazards. In this study, the different types of real data sets are used to choose the time function and the differences between time functions are analyzed and discussed.

Multiple blocking sets in PG(n,q), n>=3

DEFF Research Database (Denmark)

Barat, Janos

2004-01-01

This article discusses minimal s-fold blocking sets B in PG (n, q), q = ph, p prime, q > 661, n > 3, of size |B| > sq + cp q2/3 - (s - 1) (s - 2)/2 (s > min (cp q1/6, q1/4/2)). It is shown that these s-fold blocking sets contain the disjoint union of a collection of s lines and/or Baer subplanes....... To obtain these results, we extend results of Blokhuis–Storme–Szönyi on s-fold blocking sets in PG(2, q) to s-fold blocking sets having points to which a multiplicity is given. Then the results in PG(n, q), n ≥ 3, are obtained using projection arguments. The results of this article also improve results...

Hypergraphs combinatorics of finite sets

CERN Document Server

Berge, C

1989-01-01

Graph Theory has proved to be an extremely useful tool for solving combinatorial problems in such diverse areas as Geometry, Algebra, Number Theory, Topology, Operations Research and Optimization. It is natural to attempt to generalise the concept of a graph, in order to attack additional combinatorial problems. The idea of looking at a family of sets from this standpoint took shape around 1960. In regarding each set as a ``generalised edge'' and in calling the family itself a ``hypergraph'', the initial idea was to try to extend certain classical results of Graph Theory such as the theorems of Turán and König. It was noticed that this generalisation often led to simplification; moreover, one single statement, sometimes remarkably simple, could unify several theorems on graphs. This book presents what seems to be the most significant work on hypergraphs.

A modified temporal criterion to meta-optimize the extended Kalman filter for land cover classification of remotely sensed time series

Science.gov (United States)

Salmon, B. P.; Kleynhans, W.; Olivier, J. C.; van den Bergh, F.; Wessels, K. J.

2018-05-01

Humans are transforming land cover at an ever-increasing rate. Accurate geographical maps on land cover, especially rural and urban settlements are essential to planning sustainable development. Time series extracted from MODerate resolution Imaging Spectroradiometer (MODIS) land surface reflectance products have been used to differentiate land cover classes by analyzing the seasonal patterns in reflectance values. The proper fitting of a parametric model to these time series usually requires several adjustments to the regression method. To reduce the workload, a global setting of parameters is done to the regression method for a geographical area. In this work we have modified a meta-optimization approach to setting a regression method to extract the parameters on a per time series basis. The standard deviation of the model parameters and magnitude of residuals are used as scoring function. We successfully fitted a triply modulated model to the seasonal patterns of our study area using a non-linear extended Kalman filter (EKF). The approach uses temporal information which significantly reduces the processing time and storage requirements to process each time series. It also derives reliability metrics for each time series individually. The features extracted using the proposed method are classified with a support vector machine and the performance of the method is compared to the original approach on our ground truth data.

Ultrasound beam transmission using a discretely orthogonal Gaussian aperture basis

Science.gov (United States)

Roberts, R. A.

2018-04-01

Work is reported on development of a computational model for ultrasound beam transmission at an arbitrary geometry transmission interface for generally anisotropic materials. The work addresses problems encountered when the fundamental assumptions of ray theory do not hold, thereby introducing errors into ray-theory-based transmission models. Specifically, problems occur when the asymptotic integral analysis underlying ray theory encounters multiple stationary phase points in close proximity, due to focusing caused by concavity on either the entry surface or a material slowness surface. The approach presented here projects integrands over both the transducer aperture and the entry surface beam footprint onto a Gaussian-derived basis set, thereby distributing the integral over a summation of second-order phase integrals which are amenable to single stationary phase point analysis. Significantly, convergence is assured provided a sufficiently fine distribution of basis functions is used.

Constrained optimization by radial basis function interpolation for high-dimensional expensive black-box problems with infeasible initial points

Science.gov (United States)

Regis, Rommel G.

2014-02-01

This article develops two new algorithms for constrained expensive black-box optimization that use radial basis function surrogates for the objective and constraint functions. These algorithms are called COBRA and Extended ConstrLMSRBF and, unlike previous surrogate-based approaches, they can be used for high-dimensional problems where all initial points are infeasible. They both follow a two-phase approach where the first phase finds a feasible point while the second phase improves this feasible point. COBRA and Extended ConstrLMSRBF are compared with alternative methods on 20 test problems and on the MOPTA08 benchmark automotive problem (D.R. Jones, Presented at MOPTA 2008), which has 124 decision variables and 68 black-box inequality constraints. The alternatives include a sequential penalty derivative-free algorithm, a direct search method with kriging surrogates, and two multistart methods. Numerical results show that COBRA algorithms are competitive with Extended ConstrLMSRBF and they generally outperform the alternatives on the MOPTA08 problem and most of the test problems.

Developing an Extended Model of the Relation between Work Motivation and Health as Affected by the Work Ability as Part of a Corporate Age Management Approach.

Science.gov (United States)

Feißel, Annemarie; Peter, Richard; Swart, Enno; March, Stefanie

2018-04-17

Due to demographic changes, the employee structure in companies is changing dramatically. It will be necessary to offer employees suitable, age-adequate jobs. As one of its foremost goals, optimized business management strategies must create conditions for guaranteeing a person’s health, work ability, and work motivation. In the context of corporate age management concepts, the literature recommends to retain and integrate older employees in the organization. This paper aims at developing an extended model of the relation between work motivation and health as affected by work ability and at deriving a host of measures that enterprises can apply as part of a corporate age management policy to counteract the impact of demographic changes. The model also takes into consideration factors influencing the relation between work motivation and health as affected by work ability (socio-demographic parameters, occupation, work-related stress). Additionally, the extended model translates the literature-based results into a corporate setting by way of a corporate age management program. The model comprises a process focusing on retaining and promoting work ability in order to maintain or boost work motivation and health. The host of measures presented serves as a basis to preventively counter demographic change on an individual, interpersonal, and structural level.

Developing an Extended Model of the Relation between Work Motivation and Health as Affected by the Work Ability as Part of a Corporate Age Management Approach

Science.gov (United States)

Feißel, Annemarie; Peter, Richard; Swart, Enno

2018-01-01

Due to demographic changes, the employee structure in companies is changing dramatically. It will be necessary to offer employees suitable, age-adequate jobs. As one of its foremost goals, optimized business management strategies must create conditions for guaranteeing a person’s health, work ability, and work motivation. In the context of corporate age management concepts, the literature recommends to retain and integrate older employees in the organization. This paper aims at developing an extended model of the relation between work motivation and health as affected by work ability and at deriving a host of measures that enterprises can apply as part of a corporate age management policy to counteract the impact of demographic changes. The model also takes into consideration factors influencing the relation between work motivation and health as affected by work ability (socio-demographic parameters, occupation, work-related stress). Additionally, the extended model translates the literature-based results into a corporate setting by way of a corporate age management program. The model comprises a process focusing on retaining and promoting work ability in order to maintain or boost work motivation and health. The host of measures presented serves as a basis to preventively counter demographic change on an individual, interpersonal, and structural level. PMID:29673218

Developing an Extended Model of the Relation between Work Motivation and Health as Affected by the Work Ability as Part of a Corporate Age Management Approach

Directory of Open Access Journals (Sweden)

Annemarie Feißel

2018-04-01

Full Text Available Due to demographic changes, the employee structure in companies is changing dramatically. It will be necessary to offer employees suitable, age-adequate jobs. As one of its foremost goals, optimized business management strategies must create conditions for guaranteeing a person’s health, work ability, and work motivation. In the context of corporate age management concepts, the literature recommends to retain and integrate older employees in the organization. This paper aims at developing an extended model of the relation between work motivation and health as affected by work ability and at deriving a host of measures that enterprises can apply as part of a corporate age management policy to counteract the impact of demographic changes. The model also takes into consideration factors influencing the relation between work motivation and health as affected by work ability (socio-demographic parameters, occupation, work-related stress. Additionally, the extended model translates the literature-based results into a corporate setting by way of a corporate age management program. The model comprises a process focusing on retaining and promoting work ability in order to maintain or boost work motivation and health. The host of measures presented serves as a basis to preventively counter demographic change on an individual, interpersonal, and structural level.

Extended spider cognition.

Science.gov (United States)

Japyassú, Hilton F; Laland, Kevin N