Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH.

PubMed

Usvyat, Denis; Civalleri, Bartolomeo; Maschio, Lorenzo; Dovesi, Roberto; Pisani, Cesare; Schütz, Martin

2011-06-07

The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Møller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basis sets, which contain linear dependencies, are processed only at the MP2 stage via a dual basis set scheme. The local approximation (domain) error has been consistently eliminated by expanding the orbital excitation domains. As a final result, it is demonstrated that the complete basis set limit can be reached for both HF and local MP2 periodic calculations, and a general scheme is outlined for the definition of high-quality atomic-orbital basis sets for solids. © 2011 American Institute of Physics

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Qing; Peterson, Kirk A., E-mail: kipeters@wsu.edu

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,more » 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}.« less

Coupled-cluster based basis sets for valence correlation calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Claudino, Daniel; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu; Gargano, Ricardo

Novel basis sets are generated that target the description of valence correlation in atoms H through Ar. The new contraction coefficients are obtained according to the Atomic Natural Orbital (ANO) procedure from CCSD(T) (coupled-cluster singles and doubles with perturbative triples correction) density matrices starting from the primitive functions of Dunning et al. [J. Chem. Phys. 90, 1007 (1989); ibid. 98, 1358 (1993); ibid. 100, 2975 (1993)] (correlation consistent polarized valence X-tuple zeta, cc-pVXZ). The exponents of the primitive Gaussian functions are subject to uniform scaling in order to ensure satisfaction of the virial theorem for the corresponding atoms. These newmore » sets, named ANO-VT-XZ (Atomic Natural Orbital Virial Theorem X-tuple Zeta), have the same number of contracted functions as their cc-pVXZ counterparts in each subshell. The performance of these basis sets is assessed by the evaluation of the contraction errors in four distinct computations: correlation energies in atoms, probing the density in different regions of space via 〈r{sup n}〉 (−3 ≤ n ≤ 3) in atoms, correlation energies in diatomic molecules, and the quality of fitting potential energy curves as measured by spectroscopic constants. All energy calculations with ANO-VT-QZ have contraction errors within “chemical accuracy” of 1 kcal/mol, which is not true for cc-pVQZ, suggesting some improvement compared to the correlation consistent series of Dunning and co-workers.« less

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

PubMed Central

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 experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise corrected PES. The calculated ΔE's with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, due to error compensation, the smaller basis sets gave the best results (in comparison to experimental and high level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. Since many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: 1) D95(d,p) with B3LYP, B97D, M06 or MPWB1k; 2) 6-311G(d,p) with B3LYP; 3) D95++(d,p) with B3LYP, B97D or MPWB1K; 4)6-311++G(d,p) with B3LYP or B97D; and 5) aug-cc-pVDZ with M05-2X, M06-2X or X3LYP. PMID:21328398

A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.

PubMed

Plumley, Joshua A; Dannenberg, J J

2011-06-01

We evaluate the performance of ten 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-density functional theory (non-DFT) molecular orbital (MO) calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise (CP) corrected PES. The calculated interaction energies (ΔEs) with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, because of error compensation, the smaller basis sets gave the best results (in comparison to experimental and high-level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. As many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: (1) D95(d,p) with B3LYP, B97D, M06, or MPWB1k; (2) 6-311G(d,p) with B3LYP; (3) D95++(d,p) with B3LYP, B97D, or MPWB1K; (4) 6-311++G(d,p) with B3LYP or B97D; and (5) aug-cc-pVDZ with M05-2X, M06-2X, or X3LYP. Copyright © 2011 Wiley Periodicals, Inc.

Hybrid Grid and Basis Set Approach to Quantum Chemistry DMRG

NASA Astrophysics Data System (ADS)

Stoudenmire, Edwin Miles; White, Steven

We present a new approach for using DMRG for quantum chemistry that combines the advantages of a basis set with that of a grid approximation. Because DMRG scales linearly for quasi-one-dimensional systems, it is feasible to approximate the continuum with a fine grid in one direction while using a standard basis set approach for the transverse directions. Compared to standard basis set methods, we reach larger systems and achieve better scaling when approaching the basis set limit. The flexibility and reduced costs of our approach even make it feasible to incoporate advanced DMRG techniques such as simulating real-time dynamics. Supported by the Simons Collaboration on the Many-Electron Problem.

Quantum Dynamics with Short-Time Trajectories and Minimal Adaptive Basis Sets.

PubMed

Saller, Maximilian A C; Habershon, Scott

2017-07-11

Methods for solving the time-dependent Schrödinger equation via basis set expansion of the wave function can generally be categorized as having either static (time-independent) or dynamic (time-dependent) basis functions. We have recently introduced an alternative simulation approach which represents a middle road between these two extremes, employing dynamic (classical-like) trajectories to create a static basis set of Gaussian wavepackets in regions of phase-space relevant to future propagation of the wave function [J. Chem. Theory Comput., 11, 8 (2015)]. Here, we propose and test a modification of our methodology which aims to reduce the size of basis sets generated in our original scheme. In particular, we employ short-time classical trajectories to continuously generate new basis functions for short-time quantum propagation of the wave function; to avoid the continued growth of the basis set describing the time-dependent wave function, we employ Matching Pursuit to periodically minimize the number of basis functions required to accurately describe the wave function. Overall, this approach generates a basis set which is adapted to evolution of the wave function while also being as small as possible. In applications to challenging benchmark problems, namely a 4-dimensional model of photoexcited pyrazine and three different double-well tunnelling problems, we find that our new scheme enables accurate wave function propagation with basis sets which are around an order-of-magnitude smaller than our original trajectory-guided basis set methodology, highlighting the benefits of adaptive strategies for wave function propagation.

Basis set study of classical rotor lattice dynamics.

PubMed

Witkoskie, James B; Wu, Jianlan; Cao, Jianshu

2004-03-22

The reorientational relaxation of molecular systems is important in many phenomenon and applications. In this paper, we explore the reorientational relaxation of a model Brownian rotor lattice system with short range interactions in both the high and low temperature regimes. In this study, we use a basis set expansion to capture collective motions of the system. The single particle basis set is used in the high temperature regime, while the spin wave basis is used in the low temperature regime. The equations of motion derived in this approach are analogous to the generalized Langevin equation, but the equations render flexibility by allowing nonequilibrium initial conditions. This calculation shows that the choice of projection operators in the generalized Langevin equation (GLE) approach corresponds to defining a specific inner-product space, and this inner-product space should be chosen to reveal the important physics of the problem. The basis set approach corresponds to an inner-product and projection operator that maintain the orthogonality of the spherical harmonics and provide a convenient platform for analyzing GLE expansions. The results compare favorably with numerical simulations, and the formalism is easily extended to more complex systems. (c) 2004 American Institute of Physics

On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

NASA Astrophysics Data System (ADS)

Miliordos, Evangelos; Xantheas, Sotiris S.

2015-03-01

We report the variation of the binding energy of the Formic Acid Dimer with the size of the basis set at the Coupled Cluster with iterative Singles, Doubles and perturbatively connected Triple replacements [CCSD(T)] level of theory, estimate the Complete Basis Set (CBS) limit, and examine the validity of the Basis Set Superposition Error (BSSE)-correction for this quantity that was previously challenged by Kalescky, Kraka, and Cremer (KKC) [J. Chem. Phys. 140, 084315 (2014)]. Our results indicate that the BSSE correction, including terms that account for the substantial geometry change of the monomers due to the formation of two strong hydrogen bonds in the dimer, is indeed valid for obtaining accurate estimates for the binding energy of this system as it exhibits the expected decrease with increasing basis set size. We attribute the discrepancy between our current results and those of KKC to their use of a valence basis set in conjunction with the correlation of all electrons (i.e., including the 1s of C and O). We further show that the use of a core-valence set in conjunction with all electron correlation converges faster to the CBS limit as the BSSE correction is less than half than the valence electron/valence basis set case. The uncorrected and BSSE-corrected binding energies were found to produce the same (within 0.1 kcal/mol) CBS limits. We obtain CCSD(T)/CBS best estimates for De = - 16.1 ± 0.1 kcal/mol and for D0 = - 14.3 ± 0.1 kcal/mol, the later in excellent agreement with the experimental value of -14.22 ± 0.12 kcal/mol.

Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: The atoms Ga-Kr and In-Xe

NASA Astrophysics Data System (ADS)

Martin, Jan M. L.; Sundermann, Andreas

2001-02-01

We propose large-core correlation-consistent (cc) pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core (valence-electrons only) Stuttgart-Dresden-Bonn (SDB) relativistic pseudopotentials. Validation calculations on a variety of third-row and fourth-row diatomics suggest them to be comparable in quality to the all-electron cc-pVTZ and cc-pVQZ basis sets for lighter elements. Especially the SDB-cc-pVQZ basis set in conjunction with a core polarization potential (CPP) yields excellent agreement with experiment for compounds of the later heavy p-block elements. For accurate calculations on Ga (and, to a lesser extent, Ge) compounds, explicit treatment of 13 valence electrons appears to be desirable, while it seems inevitable for In compounds. For Ga and Ge, we propose correlation consistent basis sets extended for (3d) correlation. For accurate calculations on organometallic complexes of interest to homogenous catalysis, we recommend a combination of the standard cc-pVTZ basis set for first- and second-row elements, the presently derived SDB-cc-pVTZ basis set for heavier p-block elements, and for transition metals, the small-core [6s5p3d] Stuttgart-Dresden basis set-relativistic effective core potential combination supplemented by (2f1g) functions with exponents given in the Appendix to the present paper.

Point Set Denoising Using Bootstrap-Based Radial Basis Function.

PubMed

Liew, Khang Jie; Ramli, Ahmad; Abd Majid, Ahmad

2016-01-01

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.

Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C

NASA Astrophysics Data System (ADS)

Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

2017-06-01

With the aim of mitigating the basis set error in density functional theory (DFT) calculations employing local basis sets, we herein develop two empirical corrections for basis set superposition error (BSSE) in the def2-SVPD basis, a basis which—when stripped of BSSE—is capable of providing near-complete-basis DFT results for non-covalent interactions. Specifically, we adapt the existing pairwise geometrical counterpoise (gCP) approach to the def2-SVPD basis, and we develop a beyond-pairwise approach, DFT-C, which we parameterize across a small set of intermolecular interactions. Both gCP and DFT-C are evaluated against the traditional Boys-Bernardi counterpoise correction across a set of 3402 non-covalent binding energies and isomerization energies. We find that the DFT-C method represents a significant improvement over gCP, particularly for non-covalently-interacting molecular clusters. Moreover, DFT-C is transferable among density functionals and can be combined with existing functionals—such as B97M-V—to recover large-basis results at a fraction of the cost.

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

NASA Astrophysics Data System (ADS)

Hill, J. Grant; Peterson, Kirk A.; Knizia, Gerald; Werner, Hans-Joachim

2009-11-01

Accurate extrapolation to the complete basis set (CBS) limit of valence correlation energies calculated with explicitly correlated MP2-F12 and CCSD(T)-F12b methods have been investigated using a Schwenke-style approach for molecules containing both first and second row atoms. Extrapolation coefficients that are optimal for molecular systems containing first row elements differ from those optimized for second row analogs, hence values optimized for a combined set of first and second row systems are also presented. The new coefficients are shown to produce excellent results in both Schwenke-style and equivalent power-law-based two-point CBS extrapolations, with the MP2-F12/cc-pV(D,T)Z-F12 extrapolations producing an average error of just 0.17 mEh with a maximum error of 0.49 for a collection of 23 small molecules. The use of larger basis sets, i.e., cc-pV(T,Q)Z-F12 and aug-cc-pV(Q,5)Z, in extrapolations of the MP2-F12 correlation energy leads to average errors that are smaller than the degree of confidence in the reference data (˜0.1 mEh). The latter were obtained through use of very large basis sets in MP2-F12 calculations on small molecules containing both first and second row elements. CBS limits obtained from optimized coefficients for conventional MP2 are only comparable to the accuracy of the MP2-F12/cc-pV(D,T)Z-F12 extrapolation when the aug-cc-pV(5+d)Z and aug-cc-pV(6+d)Z basis sets are used. The CCSD(T)-F12b correlation energy is extrapolated as two distinct parts: CCSD-F12b and (T). While the CCSD-F12b extrapolations with smaller basis sets are statistically less accurate than those of the MP2-F12 correlation energies, this is presumably due to the slower basis set convergence of the CCSD-F12b method compared to MP2-F12. The use of larger basis sets in the CCSD-F12b extrapolations produces correlation energies with accuracies exceeding the confidence in the reference data (also obtained in large basis set F12 calculations). It is demonstrated that the use

Sensitivity of the Properties of Ruthenium “Blue Dimer” to Method, Basis Set, and Continuum Model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ozkanlar, Abdullah; Clark, Aurora E.

2012-05-23

The ruthenium “blue dimer” [(bpy)2RuIIIOH2]2O4+ is best known as the first well-defined molecular catalyst for water oxidation. It has been subject to numerous computational studies primarily employing density functional theory. However, those studies have been limited in the functionals, basis sets, and continuum models employed. The controversy in the calculated electronic structure and the reaction energetics of this catalyst highlights the necessity of benchmark calculations that explore the role of density functionals, basis sets, and continuum models upon the essential features of blue-dimer reactivity. In this paper, we report Kohn-Sham complete basis set (KS-CBS) limit extrapolations of the electronic structuremore » of “blue dimer” using GGA (BPW91 and BP86), hybrid-GGA (B3LYP), and meta-GGA (M06-L) density functionals. The dependence of solvation free energy corrections on the different cavity types (UFF, UA0, UAHF, UAKS, Bondi, and Pauling) within polarizable and conductor-like polarizable continuum model has also been investigated. The most common basis sets of double-zeta quality are shown to yield results close to the KS-CBS limit; however, large variations are observed in the reaction energetics as a function of density functional and continuum cavity model employed.« less

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

PubMed

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.

Atomization Energies of SO and SO2; Basis Set Extrapolation Revisted

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Ricca, Alessandra; Arnold, James (Technical Monitor)

1998-01-01

The addition of tight functions to sulphur and extrapolation to the complete basis set limit are required to obtain accurate atomization energies. Six different extrapolation procedures are tried. The best atomization energies come from the series of basis sets that yield the most consistent results for all extrapolation techniques. In the variable alpha approach, alpha values larger than 4.5 or smaller than 3, appear to suggest that the extrapolation may not be reliable. It does not appear possible to determine a reliable basis set series using only the triple and quadruple zeta based sets. The scalar relativistic effects reduce the atomization of SO and SO2 by 0.34 and 0.81 kcal/mol, respectively, and clearly must be accounted for if a highly accurate atomization energy is to be computed. The magnitude of the core-valence (CV) contribution to the atomization is affected by missing diffuse valence functions. The CV contribution is much more stable if basis set superposition errors are accounted for. A similar study of SF, SF(+), and SF6 shows that the best family of basis sets varies with the nature of the S bonding.

Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.

PubMed

Mackie, Iain D; DiLabio, Gino A

2011-10-07

The first-principles calculation of non-covalent (particularly dispersion) interactions between molecules is a considerable challenge. In this work we studied the binding energies for ten small non-covalently bonded dimers with several combinations of correlation methods (MP2, coupled-cluster single double, coupled-cluster single double (triple) (CCSD(T))), correlation-consistent basis sets (aug-cc-pVXZ, X = D, T, Q), two-point complete basis set energy extrapolations, and counterpoise corrections. For this work, complete basis set results were estimated from averaged counterpoise and non-counterpoise-corrected CCSD(T) binding energies obtained from extrapolations with aug-cc-pVQZ and aug-cc-pVTZ basis sets. It is demonstrated that, in almost all cases, binding energies converge more rapidly to the basis set limit by averaging the counterpoise and non-counterpoise corrected values than by using either counterpoise or non-counterpoise methods alone. Examination of the effect of basis set size and electron correlation shows that the triples contribution to the CCSD(T) binding energies is fairly constant with the basis set size, with a slight underestimation with CCSD(T)∕aug-cc-pVDZ compared to the value at the (estimated) complete basis set limit, and that contributions to the binding energies obtained by MP2 generally overestimate the analogous CCSD(T) contributions. Taking these factors together, we conclude that the binding energies for non-covalently bonded systems can be accurately determined using a composite method that combines CCSD(T)∕aug-cc-pVDZ with energy corrections obtained using basis set extrapolated MP2 (utilizing aug-cc-pVQZ and aug-cc-pVTZ basis sets), if all of the components are obtained by averaging the counterpoise and non-counterpoise energies. With such an approach, binding energies for the set of ten dimers are predicted with a mean absolute deviation of 0.02 kcal/mol, a maximum absolute deviation of 0.05 kcal/mol, and a mean percent

Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions.

PubMed

Boström, Jonas; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland

2009-06-09

The accuracy of auxiliary basis sets derived by Cholesky decompositions of the electron repulsion integrals is assessed in a series of benchmarks on total ground state energies and dipole moments of a large test set of molecules. The test set includes molecules composed of atoms from the first three rows of the periodic table as well as transition metals. The accuracy of the auxiliary basis sets are tested for the 6-31G**, correlation consistent, and atomic natural orbital basis sets at the Hartree-Fock, density functional theory, and second-order Møller-Plesset levels of theory. By decreasing the decomposition threshold, a hierarchy of auxiliary basis sets is obtained with accuracies ranging from that of standard auxiliary basis sets to that of conventional integral treatments.

A new basis set for molecular bending degrees of freedom.

PubMed

Jutier, Laurent

2010-07-21

We present a new basis set as an alternative to Legendre polynomials for the variational treatment of bending vibrational degrees of freedom in order to highly reduce the number of basis functions. This basis set is inspired from the harmonic oscillator eigenfunctions but is defined for a bending angle in the range theta in [0:pi]. The aim is to bring the basis functions closer to the final (ro)vibronic wave functions nature. Our methodology is extended to complicated potential energy surfaces, such as quasilinearity or multiequilibrium geometries, by using several free parameters in the basis functions. These parameters allow several density maxima, linear or not, around which the basis functions will be mainly located. Divergences at linearity in integral computations are resolved as generalized Legendre polynomials. All integral computations required for the evaluation of molecular Hamiltonian matrix elements are given for both discrete variable representation and finite basis representation. Convergence tests for the low energy vibronic states of HCCH(++), HCCH(+), and HCCS are presented.

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

NASA Astrophysics Data System (ADS)

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%.

A novel Gaussian-Sinc mixed basis set for electronic structure calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jerke, Jonathan L.; Lee, Young; Tymczak, C. J.

2015-08-14

A Gaussian-Sinc basis set methodology is presented for the calculation of the electronic structure of atoms and molecules at the Hartree–Fock level of theory. This methodology has several advantages over previous methods. The all-electron electronic structure in a Gaussian-Sinc mixed basis spans both the “localized” and “delocalized” regions. A basis set for each region is combined to make a new basis methodology—a lattice of orthonormal sinc functions is used to represent the “delocalized” regions and the atom-centered Gaussian functions are used to represent the “localized” regions to any desired accuracy. For this mixed basis, all the Coulomb integrals are definablemore » and can be computed in a dimensional separated methodology. Additionally, the Sinc basis is translationally invariant, which allows for the Coulomb singularity to be placed anywhere including on lattice sites. Finally, boundary conditions are always satisfied with this basis. To demonstrate the utility of this method, we calculated the ground state Hartree–Fock energies for atoms up to neon, the diatomic systems H{sub 2}, O{sub 2}, and N{sub 2}, and the multi-atom system benzene. Together, it is shown that the Gaussian-Sinc mixed basis set is a flexible and accurate method for solving the electronic structure of atomic and molecular species.« less

Auxiliary basis sets for density-fitting second-order Møller-Plesset perturbation theory: weighted core-valence correlation consistent basis sets for the 4d elements Y-Pd.

PubMed

Hill, J Grant

2013-09-30

Auxiliary basis sets (ABS) specifically matched to the cc-pwCVnZ-PP and aug-cc-pwCVnZ-PP orbital basis sets (OBS) have been developed and optimized for the 4d elements Y-Pd at the second-order Møller-Plesset perturbation theory level. Calculation of the core-valence electron correlation energies for small to medium sized transition metal complexes demonstrates that the error due to the use of these new sets in density fitting is three to four orders of magnitude smaller than that due to the OBS incompleteness, and hence is considered negligible. Utilizing the ABSs in the resolution-of-the-identity component of explicitly correlated calculations is also investigated, where it is shown that i-type functions are important to produce well-controlled errors in both integrals and correlation energy. Benchmarking at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations level indicates impressive convergence with respect to basis set size for the spectroscopic constants of 4d monofluorides; explicitly correlated double-ζ calculations produce results close to conventional quadruple-ζ, and triple-ζ is within chemical accuracy of the complete basis set limit. Copyright © 2013 Wiley Periodicals, Inc.

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

PubMed

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.

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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 (C60). 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

NASA Technical Reports Server (NTRS)

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.

Derivation of a formula for the resonance integral for a nonorthogonal basis set

PubMed Central

Yim, Yung-Chang; Eyring, Henry

1981-01-01

In a self-consistent field calculation, a formula for the off-diagonal matrix elements of the core Hamiltonian is derived for a nonorthogonal basis set by a polyatomic approach. A set of parameters is then introduced for the repulsion integral formula of Mataga-Nishimoto to fit the experimental data. The matrix elements computed for the nonorthogonal basis set in the π-electron approximation are transformed to those for an orthogonal basis set by the Löwdin symmetrical orthogonalization. PMID:16593009

Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π-conjugated systems

NASA Astrophysics Data System (ADS)

Champagne, Benoı̂t; Botek, Edith; Nakano, Masayoshi; Nitta, Tomoshige; Yamaguchi, Kizashi

2005-03-01

The basis set and electron correlation effects on the static polarizability (α) and second hyperpolarizability (γ) are investigated ab initio for two model open-shell π-conjugated systems, the C5H7 radical and the C6H8 radical cation in their doublet state. Basis set investigations evidence that the linear and nonlinear responses of the radical cation necessitate the use of a less extended basis set than its neutral analog. Indeed, double-zeta-type basis sets supplemented by a set of d polarization functions but no diffuse functions already provide accurate (hyper)polarizabilities for C6H8 whereas diffuse functions are compulsory for C5H7, in particular, p diffuse functions. In addition to the 6-31G*+pd basis set, basis sets resulting from removing not necessary diffuse functions from the augmented correlation consistent polarized valence double zeta basis set have been shown to provide (hyper)polarizability values of similar quality as more extended basis sets such as augmented correlation consistent polarized valence triple zeta and doubly augmented correlation consistent polarized valence double zeta. Using the selected atomic basis sets, the (hyper)polarizabilities of these two model compounds are calculated at different levels of approximation in order to assess the impact of including electron correlation. As a function of the method of calculation antiparallel and parallel variations have been demonstrated for α and γ of the two model compounds, respectively. For the polarizability, the unrestricted Hartree-Fock and unrestricted second-order Møller-Plesset methods bracket the reference value obtained at the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples level whereas the projected unrestricted second-order Møller-Plesset results are in much closer agreement with the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples values than the projected unrestricted Hartree

On basis set superposition error corrected stabilization energies for large n-body clusters.

PubMed

Walczak, Katarzyna; Friedrich, Joachim; Dolg, Michael

2011-10-07

In this contribution, we propose an approximate basis set superposition error (BSSE) correction scheme for the site-site function counterpoise and for the Valiron-Mayer function counterpoise correction of second order to account for the basis set superposition error in clusters with a large number of subunits. The accuracy of the proposed scheme has been investigated for a water cluster series at the CCSD(T), CCSD, MP2, and self-consistent field levels of theory using Dunning's correlation consistent basis sets. The BSSE corrected stabilization energies for a series of water clusters are presented. A study regarding the possible savings with respect to computational resources has been carried out as well as a monitoring of the basis set dependence of the approximate BSSE corrections. © 2011 American Institute of Physics

Basis set limit and systematic errors in local-orbital based all-electron DFT

NASA Astrophysics Data System (ADS)

Blum, Volker; Behler, Jörg; Gehrke, Ralf; Reuter, Karsten; Scheffler, Matthias

2006-03-01

With the advent of efficient integration schemes,^1,2 numeric atom-centered orbitals (NAO's) are an attractive basis choice in practical density functional theory (DFT) calculations of nanostructured systems (surfaces, clusters, molecules). Though all-electron, the efficiency of practical implementations promises to be on par with the best plane-wave pseudopotential codes, while having a noticeably higher accuracy if required: Minimal-sized effective tight-binding like calculations and chemically accurate all-electron calculations are both possible within the same framework; non-periodic and periodic systems can be treated on equal footing; and the localized nature of the basis allows in principle for O(N)-like scaling. However, converging an observable with respect to the basis set is less straightforward than with competing systematic basis choices (e.g., plane waves). We here investigate the basis set limit of optimized NAO basis sets in all-electron calculations, using as examples small molecules and clusters (N2, Cu2, Cu4, Cu10). meV-level total energy convergence is possible using <=50 basis functions per atom in all cases. We also find a clear correlation between the errors which arise from underconverged basis sets, and the system geometry (interatomic distance). ^1 B. Delley, J. Chem. Phys. 92, 508 (1990), ^2 J.M. Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002).

Combination of large and small basis sets in electronic structure calculations on large systems

NASA Astrophysics Data System (ADS)

Røeggen, Inge; Gao, Bin

2018-04-01

Two basis sets—a large and a small one—are associated with each nucleus of the system. Each atom has its own separate one-electron basis comprising the large basis set of the atom in question and the small basis sets for the partner atoms in the complex. The perturbed atoms in molecules and solids model is at core of the approach since it allows for the definition of perturbed atoms in a system. It is argued that this basis set approach should be particularly useful for periodic systems. Test calculations are performed on one-dimensional arrays of H and Li atoms. The ground-state energy per atom in the linear H array is determined versus bond length.

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

NASA Astrophysics Data System (ADS)

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

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mao, Yuezhi; Horn, Paul R.; Mardirossian, Narbe

2016-07-28

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 producesmore » <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.« less

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook

2015-03-07

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 tomore » 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.« less

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

PubMed

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.

On the basis set convergence of electron–electron entanglement measures: helium-like systems

PubMed Central

Hofer, Thomas S.

2013-01-01

A systematic investigation of three different electron–electron entanglement measures, namely the von Neumann, the linear and the occupation number entropy at full configuration interaction level has been performed for the four helium-like systems hydride, helium, Li+ and Be2+ using a large number of different basis sets. The convergence behavior of the resulting energies and entropies revealed that the latter do in general not show the expected strictly monotonic increase upon increase of the one–electron basis. Overall, the three different entanglement measures show good agreement among each other, the largest deviations being observed for small basis sets. The data clearly demonstrates that it is important to consider the nature of the chemical system when investigating entanglement phenomena in the framework of Gaussian type basis sets: while in case of hydride the use of augmentation functions is crucial, the application of core functions greatly improves the accuracy in case of cationic systems such as Li+ and Be2+. In addition, numerical derivatives of the entanglement measures with respect to the nucleic charge have been determined, which proved to be a very sensitive probe of the convergence leading to qualitatively wrong results (i.e., the wrong sign) if too small basis sets are used. PMID:24790952

On the basis set convergence of electron-electron entanglement measures: helium-like systems.

PubMed

Hofer, Thomas S

2013-01-01

A systematic investigation of three different electron-electron entanglement measures, namely the von Neumann, the linear and the occupation number entropy at full configuration interaction level has been performed for the four helium-like systems hydride, helium, Li(+) and Be(2+) using a large number of different basis sets. The convergence behavior of the resulting energies and entropies revealed that the latter do in general not show the expected strictly monotonic increase upon increase of the one-electron basis. Overall, the three different entanglement measures show good agreement among each other, the largest deviations being observed for small basis sets. The data clearly demonstrates that it is important to consider the nature of the chemical system when investigating entanglement phenomena in the framework of Gaussian type basis sets: while in case of hydride the use of augmentation functions is crucial, the application of core functions greatly improves the accuracy in case of cationic systems such as Li(+) and Be(2+). In addition, numerical derivatives of the entanglement measures with respect to the nucleic charge have been determined, which proved to be a very sensitive probe of the convergence leading to qualitatively wrong results (i.e., the wrong sign) if too small basis sets are used.

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

PubMed

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.

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

PubMed

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

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

NASA Astrophysics Data System (ADS)

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.

Structural Basis for Modulation of Quality Control Fate in a Marginally Stable Protein.

PubMed

Brock, Kelly P; Abraham, Ayelet-chen; Amen, Triana; Kaganovich, Daniel; England, Jeremy L

2015-07-07

The human von Hippel-Lindau (VHL) tumor suppressor is a marginally stable protein previously used as a model substrate of eukaryotic refolding and degradation pathways. When expressed in the absence of its cofactors, VHL cannot fold and is quickly degraded by the quality control machinery of the cell. We combined computational methods with in vivo experiments to examine the basis of the misfolding propensity of VHL. By expressing a set of randomly mutated VHL sequences in yeast, we discovered a more stable mutant form. Subsequent modeling suggested the mutation had caused a conformational change affecting cofactor and chaperone interaction, and this hypothesis was then confirmed by additional knockout and overexpression experiments targeting a yeast cofactor homolog. These findings offer a detailed structural basis for the modulation of quality control fate in a model misfolded protein and highlight burial mode modeling as a rapid means to detect functionally important conformational changes in marginally stable globular domains. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

Setting quality and safety priorities in a target-rich environment: an academic medical center's challenge.

PubMed

Mort, Elizabeth A; Demehin, Akinluwa A; Marple, Keith B; McCullough, Kathryn Y; Meyer, Gregg S

2013-08-01

Hospitals are continually challenged to provide safer and higher-quality patient care despite resource constraints. With an ever-increasing range of quality and safety targets at the national, state, and local levels, prioritization is crucial in effective institutional quality goal setting and resource allocation.Organizational goal-setting theory is a performance improvement methodology with strong results across many industries. The authors describe a structured goal-setting process they have established at Massachusetts General Hospital for setting annual institutional quality and safety goals. Begun in 2008, this process has been conducted on an annual basis. Quality and safety data are gathered from many sources, both internal and external to the hospital. These data are collated and classified, and multiple approaches are used to identify the most pressing quality issues facing the institution. The conclusions are subject to stringent internal review, and then the top quality goals of the institution are chosen. Specific tactical initiatives and executive owners are assigned to each goal, and metrics are selected to track performance. A reporting tool based on these tactics and metrics is used to deliver progress updates to senior hospital leadership.The hospital has experienced excellent results and strong organizational buy-in using this effective, low-cost, and replicable goal-setting process. It has led to improvements in structural, process, and outcomes aspects of quality.

Perturbation corrections to Koopmans' theorem. V - A study with large basis sets

NASA Technical Reports Server (NTRS)

Chong, D. P.; Langhoff, S. R.

1982-01-01

The vertical ionization potentials of N2, F2 and H2O were calculated by perturbation corrections to Koopmans' theorem using six different basis sets. The largest set used includes several sets of polarization functions. Comparison is made with measured values and with results of computations using Green's functions.

On the performance of large Gaussian basis sets for the computation of total atomization energies

NASA Technical Reports Server (NTRS)

Martin, J. M. L.

1992-01-01

The total atomization energies of a number of molecules have been computed using an augmented coupled-cluster method and (5s4p3d2f1g) and 4s3p2d1f) atomic natural orbital (ANO) basis sets, as well as the correlation consistent valence triple zeta plus polarization (cc-pVTZ) correlation consistent valence quadrupole zeta plus polarization (cc-pVQZ) basis sets. The performance of ANO and correlation consistent basis sets is comparable throughout, although the latter can result in significant CPU time savings. Whereas the inclusion of g functions has significant effects on the computed Sigma D(e) values, chemical accuracy is still not reached for molecules involving multiple bonds. A Gaussian-1 (G) type correction lowers the error, but not much beyond the accuracy of the G1 model itself. Using separate corrections for sigma bonds, pi bonds, and valence pairs brings down the mean absolute error to less than 1 kcal/mol for the spdf basis sets, and about 0.5 kcal/mol for the spdfg basis sets. Some conclusions on the success of the Gaussian-1 and Gaussian-2 models are drawn.

Service quality in health care setting.

PubMed

Rashid, Wan Edura Wan; Jusoff, Hj Kamaruzaman

2009-01-01

This paper attempts to explore the concept of service quality in a health care setting. This paper probes the definition of service quality from technical and functional aspects for a better understanding on how consumers evaluate the quality of health care. It adopts the conceptual model of service quality frequently used by the most researchers in the health care sector. The paper also discusses several service quality dimensions and service quality problems in order to provide a more holistic conception of hospital service quality. The paper finds that service quality in health care is very complex as compared to other services because this sector highly involves risk. The paper adds a new perspective towards understanding how the concept of service quality is adopted in a health care setting.

Polyatomic molecular Dirac-Hartree-Fock calculations with Gaussian basis sets

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Faegri, Knut, Jr.; Taylor, Peter R.

1990-01-01

Numerical methods have been used successfully in atomic Dirac-Hartree-Fock (DHF) calculations for many years. Some DHF calculations using numerical methods have been done on diatomic molecules, but while these serve a useful purpose for calibration, the computational effort in extending this approach to polyatomic molecules is prohibitive. An alternative more in line with traditional quantum chemistry is to use an analytical basis set expansion of the wave function. This approach fell into disrepute in the early 1980's due to problems with variational collapse and intruder states, but has recently been put on firm theoretical foundations. In particular, the problems of variational collapse are well understood, and prescriptions for avoiding the most serious failures have been developed. Consequently, it is now possible to develop reliable molecular programs using basis set methods. This paper describes such a program and reports results of test calculations to demonstrate the convergence and stability of the method.

Relativistic well-tempered Gaussian basis sets for helium through mercury. Breit interaction included

DOE Office of Scientific and Technical Information (OSTI.GOV)

Okada, S.; Shinada, M.; Matsuoka, O.

1990-10-01

A systematic calculation of new relativistic Gaussian basis sets is reported. The new basis sets are similar to the previously reported ones (J. Chem. Phys. {bold 91}, 4193 (1989)), but, in the calculation, the Breit interaction has been explicitly included besides the Dirac--Coulomb Hamiltonian. They have been adopted for the calculation of the self-consistent field effect on the Breit interaction energies and are expected to be useful for the studies on higher-order effects such as the electron correlations and other quantum electrodynamical effects.

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

NASA Astrophysics Data System (ADS)

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.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sorella, S., E-mail: sorella@sissa.it; Devaux, N.; Dagrada, M., E-mail: mario.dagrada@impmc.upmc.fr

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 wavemore » 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.« less

The application of midbond basis sets in efficient and accurate ab initio calculations on electron-deficient systems

NASA Astrophysics Data System (ADS)

Choi, Chu Hwan

2002-09-01

Ab initio chemistry has shown great promise in reproducing experimental results and in its predictive power. The many complicated computational models and methods seem impenetrable to an inexperienced scientist, and the reliability of the results is not easily interpreted. The application of midbond orbitals is used to determine a general method for use in calculating weak intermolecular interactions, especially those involving electron-deficient systems. Using the criteria of consistency, flexibility, accuracy and efficiency we propose a supermolecular method of calculation using the full counterpoise (CP) method of Boys and Bernardi, coupled with Moller-Plesset (MP) perturbation theory as an efficient electron-correlative method. We also advocate the use of the highly efficient and reliable correlation-consistent polarized valence basis sets of Dunning. To these basis sets, we add a general set of midbond orbitals and demonstrate greatly enhanced efficiency in the calculation. The H2-H2 dimer is taken as a benchmark test case for our method, and details of the computation are elaborated. Our method reproduces with great accuracy the dissociation energies of other previous theoretical studies. The added efficiency of extending the basis sets with conventional means is compared with the performance of our midbond-extended basis sets. The improvement found with midbond functions is notably superior in every case tested. Finally, a novel application of midbond functions to the BH5 complex is presented. The system is an unusual van der Waals complex. The interaction potential curves are presented for several standard basis sets and midbond-enhanced basis sets, as well as for two popular, alternative correlation methods. We report that MP theory appears to be superior to coupled-cluster (CC) in speed, while it is more stable than B3LYP, a widely-used density functional theory (DFT). Application of our general method yields excellent results for the midbond basis sets

Calculating Interaction Energies Using First Principle Theories: Consideration of Basis Set Superposition Error and Fragment Relaxation

ERIC Educational Resources Information Center

Bowen, J. Philip; Sorensen, Jennifer B.; Kirschner, Karl N.

2007-01-01

The analysis explains the basis set superposition error (BSSE) and fragment relaxation involved in calculating the interaction energies using various first principle theories. Interacting the correlated fragment and increasing the size of the basis set can help in decreasing the BSSE to a great extent.

Third-Order Incremental Dual-Basis Set Zero-Buffer Approach: An Accurate and Efficient Way To Obtain CCSD and CCSD(T) Energies.

PubMed

Zhang, Jun; Dolg, Michael

2013-07-09

An efficient way to obtain accurate CCSD and CCSD(T) energies for large systems, i.e., the third-order incremental dual-basis set zero-buffer approach (inc3-db-B0), has been developed and tested. This approach combines the powerful incremental scheme with the dual-basis set method, and along with the new proposed K-means clustering (KM) method and zero-buffer (B0) approximation, can obtain very accurate absolute and relative energies efficiently. We tested the approach for 10 systems of different chemical nature, i.e., intermolecular interactions including hydrogen bonding, dispersion interaction, and halogen bonding; an intramolecular rearrangement reaction; aliphatic and conjugated hydrocarbon chains; three compact covalent molecules; and a water cluster. The results show that the errors for relative energies are <1.94 kJ/mol (or 0.46 kcal/mol), for absolute energies of <0.0026 hartree. By parallelization, our approach can be applied to molecules of more than 30 atoms and more than 100 correlated electrons with high-quality basis set such as cc-pVDZ or cc-pVTZ, saving computational cost by a factor of more than 10-20, compared to traditional implementation. The physical reasons of the success of the inc3-db-B0 approach are also analyzed.

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

PubMed

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.

Open-ended recursive calculation of single residues of response functions for perturbation-dependent basis sets.

PubMed

Friese, Daniel H; Ringholm, Magnus; Gao, Bin; Ruud, Kenneth

2015-10-13

We present theory, implementation, and applications of a recursive scheme for the calculation of single residues of response functions that can treat perturbations that affect the basis set. This scheme enables the calculation of nonlinear light absorption properties to arbitrary order for other perturbations than an electric field. We apply this scheme for the first treatment of two-photon circular dichroism (TPCD) using London orbitals at the Hartree-Fock level of theory. In general, TPCD calculations suffer from the problem of origin dependence, which has so far been solved by using the velocity gauge for the electric dipole operator. This work now enables comparison of results from London orbital and velocity gauge based TPCD calculations. We find that the results from the two approaches both exhibit strong basis set dependence but that they are very similar with respect to their basis set convergence.

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mardirossian, Narbe; Head-Gordon, Martin

2013-08-22

For a set of eight equilibrium intermolecular complexes, it is discovered in this paper that the basis set limit (BSL) cannot be reached by aug-cc-pV5Z for three of the Minnesota density functionals: M06-L, M06-HF, and M11-L. In addition, the M06 and M11 functionals exhibit substantial, but less severe, difficulties in reaching the BSL. By using successively finer grids, it is demonstrated that this issue is not related to the numerical integration of the exchange-correlation functional. In addition, it is shown that the difficulty in reaching the BSL is not a direct consequence of the structure of the augmented functions inmore » Dunning’s basis sets, since modified augmentation yields similar results. By using a very large custom basis set, the BSL appears to be reached for the HF dimer for all of the functionals. As a result, it is concluded that the difficulties faced by several of the Minnesota density functionals are related to an interplay between the form of these functionals and the structure of standard basis sets. It is speculated that the difficulty in reaching the basis set limit is related to the magnitude of the inhomogeneity correction factor (ICF) of the exchange functional. A simple modification of the M06-L exchange functional that systematically reduces the basis set superposition error (BSSE) for the HF dimer in the aug-cc-pVQZ basis set is presented, further supporting the speculation that the difficulty in reaching the BSL is caused by the magnitude of the exchange functional ICF. In conclusion, the BSSE is plotted with respect to the internuclear distance of the neon dimer for two of the examined functionals.« less

Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

PubMed Central

Sure, Rebecca; Brandenburg, Jan Gerit

2015-01-01

Abstract In quantum chemical computations the combination of Hartree–Fock or a density functional theory (DFT) approximation with relatively small atomic orbital basis sets of double‐zeta quality is still widely used, for example, in the popular B3LYP/6‐31G* approach. In this Review, we critically analyze the two main sources of error in such computations, that is, the basis set superposition error on the one hand and the missing London dispersion interactions on the other. We review various strategies to correct those errors and present exemplary calculations on mainly noncovalently bound systems of widely varying size. Energies and geometries of small dimers, large supramolecular complexes, and molecular crystals are covered. We conclude that it is not justified to rely on fortunate error compensation, as the main inconsistencies can be cured by modern correction schemes which clearly outperform the plain mean‐field methods. PMID:27308221

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

NASA Astrophysics Data System (ADS)

Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

2016-05-01

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.

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

NASA Astrophysics Data System (ADS)

Feng, Rulin; Peterson, Kirk A.

2017-08-01

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 PuO2 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 IP0 for PuO2 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

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

PubMed

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

Time Domain Propagation of Quantum and Classical Systems using a Wavelet Basis Set Method

NASA Astrophysics Data System (ADS)

Lombardini, Richard; Nowara, Ewa; Johnson, Bruce

2015-03-01

The use of an orthogonal wavelet basis set (Optimized Maximum-N Generalized Coiflets) to effectively model physical systems in the time domain, in particular the electromagnetic (EM) pulse and quantum mechanical (QM) wavefunction, is examined in this work. Although past research has demonstrated the benefits of wavelet basis sets to handle computationally expensive problems due to their multiresolution properties, the overlapping supports of neighboring wavelet basis functions poses problems when dealing with boundary conditions, especially with material interfaces in the EM case. Specifically, this talk addresses this issue using the idea of derivative matching creating fictitious grid points (T.A. Driscoll and B. Fornberg), but replaces the latter element with fictitious wavelet projections in conjunction with wavelet reconstruction filters. Two-dimensional (2D) systems are analyzed, EM pulse incident on silver cylinders and the QM electron wave packet circling the proton in a hydrogen atom system (reduced to 2D), and the new wavelet method is compared to the popular finite-difference time-domain technique.

Midbond basis functions for weakly bound complexes

NASA Astrophysics Data System (ADS)

Shaw, Robert A.; Hill, J. Grant

2018-06-01

Weakly bound systems present a difficult problem for conventional atom-centred basis sets due to large separations, necessitating the use of large, computationally expensive bases. This can be remedied by placing a small number of functions in the region between molecules in the complex. We present compact sets of optimised midbond functions for a range of complexes involving noble gases, alkali metals and small molecules for use in high accuracy coupled -cluster calculations, along with a more robust procedure for their optimisation. It is shown that excellent results are possible with double-zeta quality orbital basis sets when a few midbond functions are added, improving both the interaction energy and the equilibrium bond lengths of a series of noble gas dimers by 47% and 8%, respectively. When used in conjunction with explicitly correlated methods, near complete basis set limit accuracy is readily achievable at a fraction of the cost that using a large basis would entail. General purpose auxiliary sets are developed to allow explicitly correlated midbond function studies to be carried out, making it feasible to perform very high accuracy calculations on weakly bound complexes.

Quality Measurement in Early Childhood Settings

ERIC Educational Resources Information Center

Zaslow, Martha, Ed.; Martinez-Beck, Ivelisse, Ed.; Tout, Kathryn, Ed.; Halle, Tamara, Ed.

2011-01-01

What constitutes quality in early childhood settings, and how can it best be measured with today's widely used tools and promising new approaches? Find authoritative answers in this book, a must-have for high-level administrators and policymakers as more and more states adopt early childhood Quality Rating and Improvement Systems. The most…

Dopaminergic basis for deficits in working memory but not attentional set-shifting in Parkinson's disease.

PubMed

Lewis, Simon J G; Slabosz, Aleksandra; Robbins, Trevor W; Barker, Roger A; Owen, Adrian M

2005-01-01

Although Parkinson's disease is a common neurodegenerative disorder characterised by its motoric symptoms, there is an increasing recognition of accompanying impairments in cognition that have a profound impact on the quality of life of these patients. These deficits predominantly affect executive function and impairments of working memory have been frequently reported. However, the underlying neurochemical and pathological basis for these deficits are not well understood. In this study, 20 patients were tested 'on' and 'off' levodopa (L-dopa) medication on a task that allowed different aspects of working memory function such as maintenance, retrieval and manipulation to be tested within the same general paradigm as well as on an unrelated test of attentional set-shifting, which is known to be sensitive to deficits in early Parkinson's disease. Compared to healthy volunteers, PD patients were impaired at manipulation more than maintenance or retrieval of information within working memory. The patients were also impaired at the attentional set-shifting task. However, whereas L-dopa ameliorated the working memory deficit in manipulation (improving both accuracy and cognitive response time), it had no effect on the attentional set-shifting impairment. These results confirm that working memory deficits in PD are both psychologically specific and related to dopamine depletion. It is anticipated that greater understanding of these mechanisms will lead to future therapeutic improvements.

On the Use of a Mixed Gaussian/Finite-Element Basis Set for the Calculation of Rydberg States

NASA Technical Reports Server (NTRS)

Thuemmel, Helmar T.; Langhoff, Stephen (Technical Monitor)

1996-01-01

Configuration-interaction studies are reported for the Rydberg states of the helium atom using mixed Gaussian/finite-element (GTO/FE) one particle basis sets. Standard Gaussian valence basis sets are employed, like those, used extensively in quantum chemistry calculations. It is shown that the term values for high-lying Rydberg states of the helium atom can be obtained accurately (within 1 cm -1), even for a small GTO set, by augmenting the n-particle space with configurations, where orthonormalized interpolation polynomials are singly occupied.

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

NASA Astrophysics Data System (ADS)

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.

Kinetic balance and variational bounds failure in the solution of the Dirac equation in a finite Gaussian basis set

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Faegri, Knut, Jr.

1990-01-01

The paper investigates bounds failure in calculations using Gaussian basis sets for the solution of the one-electron Dirac equation for the 2p1/2 state of Hg(79+). It is shown that bounds failure indicates inadequacies in the basis set, both in terms of the exponent range and the number of functions. It is also shown that overrepresentation of the small component space may lead to unphysical results. It is concluded that it is important to use matched large and small component basis sets with an adequate size and exponent range.

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

PubMed

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.

Møller-Plesset perturbation energies and distances for HeC(20) extrapolated to the complete basis set limit.

PubMed

Varandas, A J C

2009-02-01

The potential energy surface for the C(20)-He interaction is extrapolated for three representative cuts to the complete basis set limit using second-order Møller-Plesset perturbation calculations with correlation consistent basis sets up to the doubly augmented variety. The results both with and without counterpoise correction show consistency with each other, supporting that extrapolation without such a correction provides a reliable scheme to elude the basis-set-superposition error. Converged attributes are obtained for the C(20)-He interaction, which are used to predict the fullerene dimer ones. Time requirements show that the method can be drastically more economical than the counterpoise procedure and even competitive with Kohn-Sham density functional theory for the title system.

Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets

NASA Astrophysics Data System (ADS)

Boffi, Nicholas M.; Jain, Manish; Natan, Amir

2016-02-01

A real-space high order finite difference method is used to analyze the effect of spherical domain size on the Hartree-Fock (and density functional theory) virtual eigenstates. We show the domain size dependence of both positive and negative virtual eigenvalues of the Hartree-Fock equations for small molecules. We demonstrate that positive states behave like a particle in spherical well and show how they approach zero. For the negative eigenstates, we show that large domains are needed to get the correct eigenvalues. We compare our results to those of Gaussian basis sets and draw some conclusions for real-space, basis-sets, and plane-waves calculations.

Characterization of Groundwater Quality Based on Regional Geologic Setting in the Piedmont and Blue Ridge Physiographic Provinces, North Carolina

USGS Publications Warehouse

Harden, Stephen L.; Chapman, Melinda J.; Harned, Douglas A.

2009-01-01

A compilation of groundwater-quality data collected as part of two U.S. Geological Survey studies provides a basis for understanding the ambient geochemistry related to geologic setting in the Piedmont and Blue Ridge Physiographic Provinces (hereafter referred to as Piedmont and Mountains Provinces) of North Carolina. Although the geology is complex, a grouping of the sampled wells into assemblages of geologic units described as 'geozones' provides a basis for comparison across the region. Analyses of these two data sets provide a description of water-quality conditions in bedrock aquifers of the Piedmont and Mountains Provinces of North Carolina. Analyzed data were collected between 1997 and 2008 from a network of 79 wells representing 8 regional geozones distributed throughout the Piedmont and Mountains Provinces. This area has experienced high rates of population growth and an increased demand for water resources. Groundwater was used by about 34 percent of the population in the 65 counties of this region in 2005. An improved understanding of the quality and quantity of available groundwater resources is needed to plan effectively for future growth and development. The use of regional geologic setting to characterize groundwater-quality conditions in the Piedmont and Mountains Provinces is the focus of this investigation. Data evaluation included an examination of selected properties and the ionic composition of groundwater in the geozones. No major differences in overall ionic chemistry of groundwater among the geozones were evident with the data examined. Variability in the cationic and anionic composition of groundwater within a particular geozone appeared to reflect local differences in lithologic setting, hydrologic and geochemical conditions, and(or) land-use effects. The most common exceedances of the drinking-water criteria (in accordance with Federal and State water-quality standards) occurred for radon, pH, manganese, iron, and zinc. Radon had the most

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

PubMed

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

2009-04-21

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.

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

NASA Astrophysics Data System (ADS)

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.

Total quality management in the hospital setting.

PubMed

Ernst, D F

1994-01-01

With the increasing demands on hospitals for improved quality and lower costs, hospitals have been forced to reevaluate their manner of operation and quality assurance (QA) programs. Hospitals have been faced with customer dissatisfaction with services, escalating costs, intense competition, and reduced reimbursement for services. As a result, many hospitals have incorporated total quality management (TQM), also known as continuous quality improvement (CQI) and quality improvement (QI), to improve quality care and decrease costs. This article examines the concept of TQM, its rationale, and how it can be implemented in a hospital. A comparison of TQM and QA is made. Examples of hospital implementation of TQM and problems and issues associated with TQM in the hospital setting are explored.

An efficient basis set representation for calculating electrons in molecules

DOE PAGES

Jones, Jeremiah R.; Rouet, Francois -Henry; Lawler, Keith V.; ...

2016-04-27

The method of McCurdy, Baertschy, and Rescigno, is generalised to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules. It uses a basis set of product sinc functions arrayed on a Cartesian grid, and yields 1 kcal/mol precision for valence transition energies with a grid resolution of approximately 0.1 bohr. The Coulomb matrix elements are replaced with matrix elements obtained from the kinetic energy operator. A resolution-of-the-identity approximation renders the primitive one- and two-electron matrix elements diagonal; in other words, the Coulomb operator is local with respect to the grid indices. Themore » calculation of contracted two-electron matrix elements among orbitals requires only O( Nlog (N)) multiplication operations, not O( N 4), where N is the number of basis functions; N = n 3 on cubic grids. The representation not only is numerically expedient, but also produces energies and properties superior to those calculated variationally. Absolute energies, absorption cross sections, transition energies, and ionisation potentials are reported for 1- (He +, H + 2), 2- (H 2, He), 10- (CH 4), and 56-electron (C 8H 8) systems.« less

An up-to-date quality-controlled surface mass balance data set for the 90°-180°E Antarctica sector and 1950-2005 period

NASA Astrophysics Data System (ADS)

Magand, O.; Genthon, C.; Fily, M.; Krinner, G.; Picard, G.; Frezzotti, M.; Ekaykin, A. A.

2007-06-01

On the basis of thousands of surface mass balance (SMB) field measurements over the entire Antarctic ice sheet it is currently estimated that more than 2 Gt of ice accumulate each year at the surface of Antarctica. However, these estimates suffer from large uncertainties. Various problems affect Antarctic SMB measurements, in particular, limited or unwarranted spatial and temporal representativeness, measurement inaccuracy, and lack of quality control. We define quality criteria on the basis of (1) an up-to-date review and quality rating of the various SMB measurement methods and (2) essential information (location, dates of measurements, time period covered by the SMB values, and primary data sources) related to each SMB data. We apply these criteria to available SMB values from Queen Mary to Victoria lands (90°-180°E Antarctic sector) from the early 1950s to present. This results in a new set of observed SMB values for the 1950-2005 time period with strong reduction in density and coverage but also expectedly reduced inaccuracies and uncertainties compared to other compilations. The quality-controlled SMB data set also contains new results from recent field campaigns (International Trans-Antarctic Scientific Expedition (ITASE), Russian Antarctic Expedition (RAE), and Australian National Antarctic Research Expeditions (ANARE) projects) which comply with the defined quality criteria. A comparative evaluation of climate model results against the quality-controlled updated SMB data set and other widely used ones illustrates that such Antarctic SMB studies are significantly affected by the quality of field SMB values used as reference.

[Schools, office buildings, leisure settings: diversity of indoor air quality issues. Global review on indoor air quality in these settings].

PubMed

Mandin, C; Derbez, M; Kirchner, S

2012-07-01

This review provides a global overview of indoor air quality issues in schools, office buildings and recreational settings. It presents the most recent scientific publications and the on-going work conducted in France in the frame of the indoor air quality Observatory. Monitoring campaigns on indoor air quality in schools have been carried out in the recent years in Europe. However, few studies have specifically addressed the role of exposure in these buildings on children's health. Indoor air quality in office buildings has been little studied so far. However, some specificities, such as emissions from electronic devices, frequent cleaning, impossibility to open windows in high-rise buildings, for example, should be examined and their role on the health and comfort studied. Finally, even if the time spent in recreational settings is short, the quality of indoor air should also be considered because of specific pollution. This is the case of indoor swimming pools (exposure to chlorination byproducts) and ice-rinks (exposure to exhaust from machines used to smooth the ice). Copyright © 2012 Elsevier Masson SAS. All rights reserved.

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

NASA Astrophysics Data System (ADS)

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.

On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin-Spin Coupling Constants

NASA Astrophysics Data System (ADS)

Sanchez, Marina; Provasi, Patricio F.; Aucar, Gustavo A.; Sauer, Stephan P. A.

Locally dense basis sets (basis set for each atom belonging to our studied model compounds depends on its location with respect to the coupled fluorine atoms and on the cis/trans or synperiplanar/antiperiplanar conformation of the molecule. Carbon atoms in the bonding path connecting the coupled fluorine atoms have to be described with better basis sets than the carbon atoms outside this path. For the hydrogen atoms directly connected to the coupling pathway in molecules with trans or antiperiplanar conformations and for all hydrogen atoms not directly connected to the coupling pathway one can employ a minimal basis set with only one s-function. Employing these type of LDBSs we can reduce the number of necessary basis functions by about 30% without losing more than about 1 Hz in accuracy. The analysis of the four contributions to the vicinal fluorine-fluorine coupling constants shows that the non-contact orbital paramagnetic term is the most important contribution followed by the also non-contact spin-dipolar term. The Fermi contact term is the largest contribution only in the synperiplanar conformations of 1,2-difluoroethane and -propane.

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

NASA Astrophysics Data System (ADS)

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).

Parallel Douglas-Kroll Energy and Gradients in NWChem. Estimating Scalar Relativistic Effects Using Douglas-Kroll Contracted Basis Sets.

DOE Office of Scientific and Technical Information (OSTI.GOV)

De Jong, Wibe A.; Harrison, Robert J.; Dixon, David A.

A parallel implementation of the spin-free one-electron Douglas-Kroll(-Hess) Hamiltonian (DKH) in NWChem is discussed. An efficient and accurate method to calculate DKH gradients is introduced. It is shown that the use of standard (non-relativistic) contracted basis set can produce erroneous results for elements beyond the first row elements. The generation of DKH contracted cc-pVXZ (X = D, T, Q, 5) basis sets for H, He, B - Ne, Al - Ar, and Ga - Br will be discussed.

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

NASA Astrophysics Data System (ADS)

Zhang, Gaigong; Lin, Lin; Hu, Wei; Yang, Chao; Pask, John E.

2017-04-01

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 H2 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.

PubMed

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

Orthonormal vector polynomials in a unit circle, Part I: Basis set derived from gradients of Zernike polynomials.

PubMed

Zhao, Chunyu; Burge, James H

2007-12-24

Zernike polynomials provide a well known, orthogonal set of scalar functions over a circular domain, and are commonly used to represent wavefront phase or surface irregularity. A related set of orthogonal functions is given here which represent vector quantities, such as mapping distortion or wavefront gradient. These functions are generated from gradients of Zernike polynomials, made orthonormal using the Gram- Schmidt technique. This set provides a complete basis for representing vector fields that can be defined as a gradient of some scalar function. It is then efficient to transform from the coefficients of the vector functions to the scalar Zernike polynomials that represent the function whose gradient was fit. These new vector functions have immediate application for fitting data from a Shack-Hartmann wavefront sensor or for fitting mapping distortion for optical testing. A subsequent paper gives an additional set of vector functions consisting only of rotational terms with zero divergence. The two sets together provide a complete basis that can represent all vector distributions in a circular domain.

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

Code of Federal Regulations, 2010 CFR

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...

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Gaigong; Lin, Lin, E-mail: linlin@math.berkeley.edu; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

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–Feynmanmore » 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.« less

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

DOE PAGES

Zhang, Gaigong; Lin, Lin; Hu, Wei; ...

2017-01-27

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–Feynmanmore » 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. Sin ce 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 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Gaigong; Lin, Lin; Hu, Wei

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–Feynmanmore » 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. Sin ce 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 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

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

NASA Astrophysics Data System (ADS)

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.

Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization.

PubMed

Celeste, Ricardo; Maringolo, Milena P; Comar, Moacyr; Viana, Rommel B; Guimarães, Amanda R; Haiduke, Roberto L A; da Silva, Albérico B F

2015-10-01

Accurate Gaussian basis sets for atoms from H to Ba were obtained by means of the generator coordinate Hartree-Fock (GCHF) method based on a polynomial expansion to discretize the Griffin-Wheeler-Hartree-Fock equations (GWHF). The discretization of the GWHF equations in this procedure is based on a mesh of points not equally distributed in contrast with the original GCHF method. The results of atomic Hartree-Fock energies demonstrate the capability of these polynomial expansions in designing compact and accurate basis sets to be used in molecular calculations and the maximum error found when compared to numerical values is only 0.788 mHartree for indium. Some test calculations with the B3LYP exchange-correlation functional for N2, F2, CO, NO, HF, and HCN show that total energies within 1.0 to 2.4 mHartree compared to the cc-pV5Z basis sets are attained with our contracted bases with a much smaller number of polarization functions (2p1d and 2d1f for hydrogen and heavier atoms, respectively). Other molecular calculations performed here are also in very good accordance with experimental and cc-pV5Z results. The most important point to be mentioned here is that our generator coordinate basis sets required only a tiny fraction of the computational time when compared to B3LYP/cc-pV5Z calculations.

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

PubMed

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.

PubMed

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

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

NASA Astrophysics Data System (ADS)

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).

A minimum data set of water quality parameters to assess and compare treatment efficiency of stormwater facilities.

PubMed

Ingvertsen, Simon Toft; Jensen, Marina Bergen; Magid, Jakob

2011-01-01

Urban stormwater runoff is often of poor quality, impacting aquatic ecosystems and limiting the use of stormwater runoff for recreational purposes. Several stormwater treatment facilities (STFs) are in operation or at the pilot testing stage, but their efficiencies are neither well documented nor easily compared due to the complex contaminant profile of stormwater and the highly variable runoff hydrograph. On the basis of a review of available data sets on urban stormwater quality and environmental contaminant behavior, we suggest a few carefully selected contaminant parameters (the minimum data set) to be obligatory when assessing and comparing the efficiency of STFs. Consistent use of the minimum data set in all future monitoring schemes for STFs will ensure broad-spectrum testing at low costs and strengthen comparability among facilities. The proposed minimum data set includes: (i) fine fraction of suspended solids (<63 μm), (ii) total concentrations of zinc and copper, (iii) total concentrations of phenanthrene, fluoranthene, and benzo(b,k)fluoranthene, and (iv) total concentrations of phosphorus and nitrogen. Indicator pathogens and other specific contaminants (i.e., chromium, pesticides, phenols) may be added if recreational or certain catchment-scale objectives are to be met. Issues that need further investigation have been identified during the iterative process of developing the minimum data set. by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America, Inc.

A set of care quality indicators for stroke management.

PubMed

Navarro Soler, I M; Ignacio García, E; Masjuan Vallejo, J; Gállego Culleré, J; Mira Solves, J J

2017-06-22

This study proposes a set of quality indicators for care outcomes in patients with acute cerebral infarction. These indicators are understandable and relevant from a clinical viewpoint, as well as being acceptable and feasible in terms of time required, ease of data capture, and interpretability. The method consisted of reaching consensus among doctors after having reviewed the literature on quality indicators in stroke. We then designed and conducted a field study to assess the understandability and feasibility of the set of indicators. Consensus yielded 8 structural indicators, 5 process indicators, and 12 result indicators. Additionally, standards of reference were established for each indicator. This set of indicators can be used to monitor the quality care for stroke patients, identify strengths, and potentially to identify areas needing improvement. Copyright © 2017 Sociedad Española de Neurología. Publicado por Elsevier España, S.L.U. All rights reserved.

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.

PubMed

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

Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method

NASA Astrophysics Data System (ADS)

Fedorov, Dmitri G.; Kitaura, Kazuo

2014-03-01

We developed a dual basis approach within the fragment molecular orbital formalism enabling efficient and accurate use of large basis sets. The method was tested on water clusters and polypeptides and applied to perform geometry optimization of chignolin (PDB: 1UAO) in solution at the level of DFT/6-31++G∗∗, obtaining a structure in agreement with experiment (RMSD of 0.4526 Å). The polarization in polypeptides is discussed with a comparison of the α-helix and β-strand.

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

NASA Astrophysics Data System (ADS)

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.

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

NASA Astrophysics Data System (ADS)

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.

An Alternate Set of Basis Functions for the Electromagnetic Solution of Arbitrarily-Shaped, Three-Dimensional, Closed, Conducting Bodies Using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2008-01-01

In this work, we present an alternate set of basis functions, each defined over a pair of planar triangular patches, for the method of moments solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped, closed, conducting surfaces. The present basis functions are point-wise orthogonal to the pulse basis functions previously defined. The prime motivation to develop the present set of basis functions is to utilize them for the electromagnetic solution of dielectric bodies using a surface integral equation formulation which involves both electric and magnetic cur- rents. However, in the present work, only the conducting body solution is presented and compared with other data.

Development of a direct observation Measure of Environmental Qualities of Activity Settings.

PubMed

King, Gillian; Rigby, Patty; Batorowicz, Beata; McMain-Klein, Margot; Petrenchik, Theresa; Thompson, Laura; Gibson, Michelle

2014-08-01

The aim of this study was to develop an observer-rated measure of aesthetic, physical, social, and opportunity-related qualities of leisure activity settings for young people (with or without disabilities). Eighty questionnaires were completed by sets of raters who independently rated 22 community/home activity settings. The scales of the 32-item Measure of Environmental Qualities of Activity Settings (MEQAS; Opportunities for Social Activities, Opportunities for Physical Activities, Pleasant Physical Environment, Opportunities for Choice, Opportunities for Personal Growth, and Opportunities to Interact with Adults) were determined using principal components analyses. Test-retest reliability was determined for eight activity settings, rated twice (4-6wk interval) by a trained rater. The factor structure accounted for 80% of the variance. The Kaiser-Meyer-Olkin Measure of Sampling Adequacy was 0.73. Cronbach's alphas for the scales ranged from 0.76 to 0.96, and interrater reliabilities (ICCs) ranged from 0.60 to 0.93. Test-retest reliabilities ranged from 0.70 to 0.90. Results suggest that the MEQAS has a sound factor structure and preliminary evidence of internal consistency, interrater, and test-retest reliability. The MEQAS is the first observer-completed measure of environmental qualities of activity settings. The MEQAS allows researchers to assess comprehensively qualities and affordances of activity settings, and can be used to design and assess environmental qualities of programs for young people. © 2014 Mac Keith Press.

Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

NASA Astrophysics Data System (ADS)

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.; Nicholson, D. M.; Johnson, Duane D.

2014-11-01

The Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an efficient site-centered, electronic-structure technique for addressing an assembly of N scatterers. Wave functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number Lmax=(l,mmax), while scattering matrices, which determine spectral properties, are truncated at Lt r=(l,mt r) where phase shifts δl >ltr are negligible. Historically, Lmax is set equal to Lt r, which is correct for large enough Lmax but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for Lmax>Lt r with δl >ltr set to zero [X.-G. Zhang and W. H. Butler, Phys. Rev. B 46, 7433 (1992), 10.1103/PhysRevB.46.7433]. We present a numerically efficient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R3 process with rank N (ltr+1 ) 2 ] and includes higher-L contributions via linear algebra [R2 process with rank N (lmax+1) 2 ]. The augmented-KKR approach yields properly normalized wave functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe, and L 1 0 CoPt and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus Lmax for a given Lt r.

Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

DOE PAGES

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.; ...

2014-11-04

Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an ecient sitecentered, electronic-structure technique for addressing an assembly of N scatterers. Wave-functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number L max = (l,m) max, while scattering matrices, which determine spectral properties, are truncated at L tr = (l,m) tr where phase shifts δl>l tr are negligible. Historically, L max is set equal to L tr, which is correct for large enough L max but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for L maxmore » > L tr with δl>l tr set to zero [Zhang and Butler, Phys. Rev. B 46, 7433]. We present a numerically ecient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R 3 process with rank N(l tr + 1) 2] and includes higher-L contributions via linear algebra [R 2 process with rank N(l max +1) 2]. Augmented-KKR approach yields properly normalized wave-functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe and L1 0 CoPt, and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus L max for a given L tr.« less

42 CFR 476.72 - Review of the quality of care of risk-basis health maintenance organizations and competitive...

Code of Federal Regulations, 2012 CFR

2012-10-01

... 42 Public Health 4 2012-10-01 2012-10-01 false Review of the quality of care of risk-basis health... MEDICARE & MEDICAID SERVICES, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) QUALITY IMPROVEMENT ORGANIZATIONS UTILIZATION AND QUALITY CONTROL REVIEW Review Responsibilities of Utilization and Quality Control...

Nurse managers' experiences in continuous quality improvement in resource-poor healthcare settings.

PubMed

Kakyo, Tracy Alexis; Xiao, Lily Dongxia

2017-06-01

Ensuring safe and quality care for patients in hospitals is an important part of a nurse manager's role. Continuous quality improvement has been identified as one approach that leads to the delivery of quality care services to patients and is widely used by nurse managers to improve patient care. Nurse managers' experiences in initiating continuous quality improvement activities in resource-poor healthcare settings remain largely unknown. Research evidence is highly demanded in these settings to address disease burden and evidence-based practice. This interpretive qualitative study was conducted to gain an understanding of nurse managers' Continuous Quality Improvement experiences in rural hospitals in Uganda. Nurse managers in rural healthcare settings used their role to prioritize quality improvement activities, monitor the Continuous Quality Improvement process, and utilize in-service education to support continuous quality improvement. The nurse managers in our sample encountered a number of barriers during the implementation of Continuous Quality Improvement, including: limited patient participation, lack of materials, and limited human resources. Efforts to address the challenges faced through good governance and leadership development require more attention. © 2017 John Wiley & Sons Australia, Ltd.

Slater-type geminals in explicitly-correlated perturbation theory: application to n-alkanols and analysis of errors and basis-set requirements.

PubMed

Höfener, Sebastian; Bischoff, Florian A; Glöss, Andreas; Klopper, Wim

2008-06-21

In the recent years, Slater-type geminals (STGs) have been used with great success to expand the first-order wave function in an explicitly-correlated perturbation theory. The present work reports on this theory's implementation in the framework of the Turbomole suite of programs. A formalism is presented for evaluating all of the necessary molecular two-electron integrals by means of the Obara-Saika recurrence relations, which can be applied when the STG is expressed as a linear combination of a small number (n) of Gaussians (STG-nG geminal basis). In the Turbomole implementation of the theory, density fitting is employed and a complementary auxiliary basis set (CABS) is used for the resolution-of-the-identity (RI) approximation of explicitly-correlated theory. By virtue of this RI approximation, the calculation of molecular three- and four-electron integrals is avoided. An approximation is invoked to avoid the two-electron integrals over the commutator between the operators of kinetic energy and the STG. This approximation consists of computing commutators between matrices in place of operators. Integrals over commutators between operators would have occurred if the theory had been formulated and implemented as proposed originally. The new implementation in Turbomole was tested by performing a series of calculations on rotational conformers of the alkanols n-propanol through n-pentanol. Basis-set requirements concerning the orbital basis, the auxiliary basis set for density fitting and the CABS were investigated. Furthermore, various (constrained) optimizations of the amplitudes of the explicitly-correlated double excitations were studied. These amplitudes can be optimized in orbital-variant and orbital-invariant manners, or they can be kept fixed at the values governed by the rational generator approach, that is, by the electron cusp conditions. Electron-correlation effects beyond the level of second-order perturbation theory were accounted for by conventional

Utility of Metabolomics toward Assessing the Metabolic Basis of Quality Traits in Apple Fruit with an Emphasis on Antioxidants

PubMed Central

Cuthbertson, Daniel; Andrews, Preston K.; Reganold, John P.; Davies, Neal M.; Lange, B. Markus

2012-01-01

A gas chromatography–mass spectrometry approach was employed to evaluate the use of metabolite patterns to differentiate fruit from six commercially grown apple cultivars harvested in 2008. Principal component analysis (PCA) of apple fruit peel and flesh data indicated that individual cultivar replicates clustered together and were separated from all other cultivar samples. An independent metabolomics investigation with fruit harvested in 2003 confirmed the separate clustering of fruit from different cultivars. Further evidence for cultivar separation was obtained using a hierarchical clustering analysis. An evaluation of PCA component loadings revealed specific metabolite classes that contributed the most to each principal component, whereas a correlation analysis demonstrated that specific metabolites correlate directly with quality traits such as antioxidant activity, total phenolics, and total anthocyanins, which are important parameters in the selection of breeding germplasm. These data sets lay the foundation for elucidating the metabolic basis of commercially important fruit quality traits. PMID:22881116

Crossing the quality chasm in resource-limited settings.

PubMed

Maru, Duncan Smith-Rohrberg; Andrews, Jason; Schwarz, Dan; Schwarz, Ryan; Acharya, Bibhav; Ramaiya, Astha; Karelas, Gregory; Rajbhandari, Ruma; Mate, Kedar; Shilpakar, Sona

2012-11-30

Over the last decade, extensive scientific and policy innovations have begun to reduce the "quality chasm"--the gulf between best practices and actual implementation that exists in resource-rich medical settings. While limited data exist, this chasm is likely to be equally acute and deadly in resource-limited areas. While health systems have begun to be scaled up in impoverished areas, scale-up is just the foundation necessary to deliver effective healthcare to the poor. This perspective piece describes a vision for a global quality improvement movement in resource-limited areas. The following action items are a first step toward achieving this vision: 1) revise global health investment mechanisms to value quality; 2) enhance human resources for improving health systems quality; 3) scale up data capacity; 4) deepen community accountability and engagement initiatives; 5) implement evidence-based quality improvement programs; 6) develop an implementation science research agenda.

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

NASA Astrophysics Data System (ADS)

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.

General contraction of Gaussian basis sets. II - Atomic natural orbitals and the calculation of atomic and molecular properties

NASA Technical Reports Server (NTRS)

Almlof, Jan; Taylor, Peter R.

1990-01-01

A recently proposed scheme for using natural orbitals from atomic configuration interaction wave functions as a basis set for linear combination of atomic orbitals (LCAO) calculations is extended for the calculation of molecular properties. For one-electron properties like multipole moments, which are determined largely by the outermost regions of the molecular wave function, it is necessary to increase the flexibility of the basis in these regions. This is most easily done by uncontracting the outermost Gaussian primitives, and/or by adding diffuse primitives. A similar approach can be employed for the calculation of polarizabilities. Properties which are not dominated by the long-range part of the wave function, such as spectroscopic constants or electric field gradients at the nucleus, can generally be treated satisfactorily with the original atomic natural orbital sets.

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

NASA Astrophysics Data System (ADS)

Frisch, Michael J.; Binkley, J. Stephen; Schaefer, Henry F., III

1984-08-01

The relative energies of the stationary points on the FH2 and H2CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Møller-Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H2→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 H2CO 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.

42 CFR 476.72 - Review of the quality of care of risk-basis health maintenance organizations and competitive...

Code of Federal Regulations, 2010 CFR

2010-10-01

... MEDICARE & MEDICAID SERVICES, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) QUALITY IMPROVEMENT... under section 1154(a)(4) of the Act, a QIO must determine whether the quality of services (including... 42 Public Health 4 2010-10-01 2010-10-01 false Review of the quality of care of risk-basis health...

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

PubMed

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.

Implementation of quality management for clinical bacteriology in low-resource settings.

PubMed

Barbé, B; Yansouni, C P; Affolabi, D; Jacobs, J

2017-07-01

The declining trend of malaria and the recent prioritization of containment of antimicrobial resistance have created a momentum to implement clinical bacteriology in low-resource settings. Successful implementation relies on guidance by a quality management system (QMS). Over the past decade international initiatives were launched towards implementation of QMS in HIV/AIDS, tuberculosis and malaria. To describe the progress towards accreditation of medical laboratories and to identify the challenges and best practices for implementation of QMS in clinical bacteriology in low-resource settings. Published literature, online reports and websites related to the implementation of laboratory QMS, accreditation of medical laboratories and initiatives for containment of antimicrobial resistance. Apart from the limitations of infrastructure, equipment, consumables and staff, QMS are challenged with the complexity of clinical bacteriology and the healthcare context in low-resource settings (small-scale laboratories, attitudes and perception of staff, absence of laboratory information systems). Likewise, most international initiatives addressing laboratory health strengthening have focused on public health and outbreak management rather than on hospital based patient care. Best practices to implement quality-assured clinical bacteriology in low-resource settings include alignment with national regulations and public health reference laboratories, participating in external quality assurance programmes, support from the hospital's management, starting with attainable projects, conducting error review and daily bench-side supervision, looking for locally adapted solutions, stimulating ownership and extending existing training programmes to clinical bacteriology. The implementation of QMS in clinical bacteriology in hospital settings will ultimately boost a culture of quality to all sectors of healthcare in low-resource settings. Copyright © 2017 The Authors. Published by

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

DOE PAGES

Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.; ...

2018-02-07

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. As a result, potential applications of the LCAO based scheme in the context ofmore » extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.« less

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.

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. As a result, potential applications of the LCAO based scheme in the context ofmore » extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.« less

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

PubMed

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.

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

NASA Astrophysics Data System (ADS)

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.

Quality of life in older individuals with joint contractures in geriatric care settings.

PubMed

Heise, Marco; Müller, Martin; Fischer, Uli; Grill, Eva

2016-09-01

The purpose of this study was to analyze the association between functioning and disability and quality of life (QoL) in older individuals with joint contractures in the geriatric care setting. More specifically, this study aimed to identify determinants of QoL out of a defined set of contracture-related categories of the International Classification of Functioning, Disability and Health (ICF). Participants for this multicenter cross-sectional survey were recruited from acute geriatric rehabilitation hospitals, nursing homes, and community nursing facilities in Germany between February and October 2013. QoL was assessed using the validated German version of the EQ-5D index score and the EQ-5D visual analog scale (VAS). Manual and automatic variable selection methods were used to identify the most relevant variables out of 125 contracture-related ICF categories. A total of 241 eligible participants (34.9 % male, mean age 80.1 years) were included. The final models contained 14 ICF categories as predictors of the EQ-5D index score and 15 categories as predictors of the EQ-5D VAS. The statistically significant ICF categories from both models were 'muscle power functions (b730),' 'memory functions (b144),' 'taking care of plants (d6505),' 'recreation and leisure (d920),' 'religion and spirituality (d930),' 'drugs (e1101),' and 'products and technology for personal use in daily living (e115).' We identified the most relevant ICF categories for older individuals with joint contractures and their health-related quality of life. These items describe potential determinants of QoL which may provide the basis for future health interventions aiming to improve QoL for the patients with joint contractures.

Variables that Predict Serve Efficacy in Elite Men’s Volleyball with Different Quality of Opposition Sets

PubMed Central

Valhondo, Álvaro; Fernández-Echeverría, Carmen; González-Silva, Jara; Claver, Fernando; Moreno, M. Perla

2018-01-01

Abstract The objective of this study was to determine the variables that predicted serve efficacy in elite men’s volleyball, in sets with different quality of opposition. 3292 serve actions were analysed, of which 2254 were carried out in high quality of opposition sets and 1038 actions were in low quality of opposition sets, corresponding to a total of 24 matches played during the Men’s European Volleyball Championships held in 2011. The independent variables considered in this study were the serve zone, serve type, serving player, serve direction, reception zone, receiving player and reception type; the dependent variable was serve efficacy and the situational variable was quality of opposition sets. The variables that acted as predictors in both high and low quality of opposition sets were the serving player, reception zone and reception type. The serve type variable only acted as a predictor in high quality of opposition sets, while the serve zone variable only acted as a predictor in low quality of opposition sets. These results may provide important guidance in men’s volleyball training processes. PMID:29599869

General contraction of Gaussian basis sets. Part 2: Atomic natural orbitals and the calculation of atomic and molecular properties

NASA Technical Reports Server (NTRS)

Almloef, Jan; Taylor, Peter R.

1989-01-01

A recently proposed scheme for using natural orbitals from atomic configuration interaction (CI) wave functions as a basis set for linear combination of atomic orbitals (LCAO) calculations is extended for the calculation of molecular properties. For one-electron properties like multipole moments, which are determined largely by the outermost regions of the molecular wave function, it is necessary to increase the flexibility of the basis in these regions. This is most easily done by uncontracting the outmost Gaussian primitives, and/or by adding diffuse primitives. A similar approach can be employed for the calculation of polarizabilities. Properties which are not dominated by the long-range part of the wave function, such as spectroscopic constants or electric field gradients at the nucleus, can generally be treated satisfactorily with the original atomic natural orbital (ANO) sets.

Measurement of Health Care Quality in Atopic Dermatitis - Development and Application of a Set of Quality Indicators.

PubMed

Steinke, S; Beikert, F C; Langenbruch, A; Fölster-Holst, R; Ring, J; Schmitt, J; Werfel, T; Hintzen, S; Franzke, N; Augustin, M

2018-05-15

Quality indicators are essential tools for the assessment of health care, in particular for guideline-based procedures. 1) Development of a set of indicators for the evaluation of process and outcomes quality in atopic dermatitis (AD) care. 2) Application of the indicators to a cross-sectional study and creation of a global process quality index. An expert committee consisting of 10 members of the German guideline group on atopic dermatitis condensed potential quality indicators to a final set of 5 outcomes quality and 12 process quality indicators using a Delphi panel. The outcomes quality and 7 resp. 8 process quality indicators were retrospectively applied to a nationwide study on 1,678 patients with atopic dermatitis (AtopicHealth). Each individual process quality indicator score was then summed up to a global index (ranges from 0 (no quality achieved) to 100 (full quality achieved)) displaying the quality of health care. In total, the global process quality index revealed a median value of 62.5 and did not or only slightly correlate to outcome indicators as the median SCORAD (SCORing Atopic Dermatitis; rp =0.08), Dermatology Life Quality Index (DLQI; rp = 0.256), and Patient Benefit Index (PBI; rp = -0.151). Process quality of AD care is moderate to good. The health care process quality index does not substantially correlate to the health status of AD patients measured by 5 different outcomes quality indicators. Further research should include the investigation of reliability, responsiveness, and feasibility of the proposed quality indicators for AD. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

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

PubMed

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.

Describing the complexity of systems: multivariable "set complexity" and the information basis of systems biology.

PubMed

Galas, David J; Sakhanenko, Nikita A; Skupin, Alexander; Ignac, Tomasz

2014-02-01

Context dependence is central to the description of complexity. Keying on the pairwise definition of "set complexity," we use an information theory approach to formulate general measures of systems complexity. We examine the properties of multivariable dependency starting with the concept of interaction information. We then present a new measure for unbiased detection of multivariable dependency, "differential interaction information." This quantity for two variables reduces to the pairwise "set complexity" previously proposed as a context-dependent measure of information in biological systems. We generalize it here to an arbitrary number of variables. Critical limiting properties of the "differential interaction information" are key to the generalization. This measure extends previous ideas about biological information and provides a more sophisticated basis for the study of complexity. The properties of "differential interaction information" also suggest new approaches to data analysis. Given a data set of system measurements, differential interaction information can provide a measure of collective dependence, which can be represented in hypergraphs describing complex system interaction patterns. We investigate this kind of analysis using simulated data sets. The conjoining of a generalized set complexity measure, multivariable dependency analysis, and hypergraphs is our central result. While our focus is on complex biological systems, our results are applicable to any complex system.

Quality indicators for pharmaceutical care: a comprehensive set with national scores for Dutch community pharmacies.

PubMed

Teichert, Martina; Schoenmakers, Tim; Kylstra, Nico; Mosk, Berend; Bouvy, Marcel L; van de Vaart, Frans; De Smet, Peter A G M; Wensing, Michel

2016-08-01

Background The quality of pharmaceutical care in community pharmacies in the Netherlands has been assessed annually since 2008. The initial set has been further developed with pharmacists and patient organizations, the healthcare inspectorate, the government and health insurance companies. The set over 2012 was the first set of quality indicators for community pharmacies which was validated and supported by all major stakeholders. The aims of this study were to describe the validated set of quality indicators for community pharmacies and to report their scores over 2012. In subanalyses the score development over 5 years was described for those indicators, that have been surveyed before and remained unchanged. Methods Community pharmacists in the Netherlands were invited in 2013 to provide information for the set of 2012. Quality indicators were mapped by categories relevant for pharmaceutical care and defined for structures, processes and dispensing outcomes. Scores for categorically-measured quality indicators were presented as the percentage of pharmacies reporting the presence of a quality aspect. For numerical quality indicators, the mean of all reported scores was expressed. In subanalyses for those indicators that had been questioned previously, scores were collected from earlier measurements for pharmacies providing their scores in 2012. Multilevel analysis was used to assess the consistency of scores within one pharmacy over time by the intra-class correlation coefficient (ICC). Results For the set in 2012, 1739 Dutch community pharmacies (88 % of the total) provided information for 66 quality indicators in 10 categories. Indicator scores on the presence of quality structures showed relatively high quality levels. Scores for processes and dispensing outcomes were lower. Subanalyses showed that overall indicators scores improved within pharmacies, but this development differed between pharmacies. Conclusions A set of validated quality indicators provided

Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems

NASA Astrophysics Data System (ADS)

Hübener, H.; Pérez-Osorio, M. A.; Ordejón, P.; Giustino, F.

2012-09-01

We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B 81, 115105 (2010)]. In order to cover a range of systems, from more insulating to more metallic character, we discuss results for the three semiconductors diamond, silicon, and germanium. Dielectric matrices of silicon and diamond calculated using our method fall within 1% of reference planewaves calculations, demonstrating that this method is promising. We find that polarization orbitals are critical for achieving good agreement with planewaves calculations, and that only a few additional ζ's are required for obtaining converged results, provided the split norm is properly optimized. Our present work establishes the validity of local orbital basis sets and the self-consistent Sternheimer approach for the calculation of dielectric matrices in extended systems, and prepares the ground for future studies of electronic excitations using these methods.

42 CFR 476.72 - Review of the quality of care of risk-basis health maintenance organizations and competitive...

Code of Federal Regulations, 2011 CFR

2011-10-01

... 42 Public Health 4 2011-10-01 2011-10-01 false Review of the quality of care of risk-basis health maintenance organizations and competitive medical plans. 476.72 Section 476.72 Public Health CENTERS FOR MEDICARE & MEDICAID SERVICES, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) QUALITY IMPROVEMENT...

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

PubMed

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.

Multisite Evaluation of a Data Quality Tool for Patient-Level Clinical Data Sets

PubMed Central

Huser, Vojtech; DeFalco, Frank J.; Schuemie, Martijn; Ryan, Patrick B.; Shang, Ning; Velez, Mark; Park, Rae Woong; Boyce, Richard D.; Duke, Jon; Khare, Ritu; Utidjian, Levon; Bailey, Charles

2016-01-01

Introduction: Data quality and fitness for analysis are crucial if outputs of analyses of electronic health record data or administrative claims data should be trusted by the public and the research community. Methods: We describe a data quality analysis tool (called Achilles Heel) developed by the Observational Health Data Sciences and Informatics Collaborative (OHDSI) and compare outputs from this tool as it was applied to 24 large healthcare datasets across seven different organizations. Results: We highlight 12 data quality rules that identified issues in at least 10 of the 24 datasets and provide a full set of 71 rules identified in at least one dataset. Achilles Heel is a freely available software that provides a useful starter set of data quality rules with the ability to add additional rules. We also present results of a structured email-based interview of all participating sites that collected qualitative comments about the value of Achilles Heel for data quality evaluation. Discussion: Our analysis represents the first comparison of outputs from a data quality tool that implements a fixed (but extensible) set of data quality rules. Thanks to a common data model, we were able to compare quickly multiple datasets originating from several countries in America, Europe and Asia. PMID:28154833

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

NASA Astrophysics Data System (ADS)

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

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

PubMed

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.

Carbon-Hydrogen Bond Activation in Hydridotris(pyrazolyl)borate Platinum(IV) Complexes:  Comparison of Density Functionals, Basis Sets, and Bonding Patterns.

PubMed

Vastine, Benjamin Alan; Webster, Charles Edwin; Hall, Michael B

2007-11-01

The reaction mechanism for the cycle beginning with the reductive elimination (RE) of methane from κ(3)-TpPt(IV)(CH3)2H (1) (Tp = hydridotris(pyrazolyl)borate) and subsequent oxidative addition (OA) of benzene to form finally κ(3)-TpPt(IV)(Ph)2H (19) was investigated by density functional theory (DFT). Two mechanistic steps are of particular interest, namely the barrier to C-H coupling (barrier 1 - Ba1) and the barrier to methane release (barrier 2 - Ba2). For 31 density functionals, the calculated values for Ba1 and Ba2 were benchmarked against the experimentally reported values of 26 (Ba1) and 35 (Ba2) kcal·mol(-1), respectively. Specifically, the values for Ba1 and Ba2, calculated at the B3LYP/double-ζ plus polarization level of theory, are 24.6 and 34.3 kcal·mol(-1), respectively. Overall, the best performing functional was BPW91 where the mae associated with the calculated values of the two barriers is 0.68 kcal·mol(-1). The calculated B3LYP values of Ba1 ranged between 20 and 26 kcal·mol(-1) for 12 effective core potential basis sets for platinum and 29 all-electron basis sets for the first row elements. Polarization functions for the first row elements were important for accurate values, but the addition of diffuse functions to non-hydrogen (+) and hydrogen atoms (++) had little effect on the calculated values. Basis set saturation was achieved with APNO basis sets utilized for first-row atoms. Bader's "Atoms in Molecules" was used to analyze the electron density of several complexes, and the electron density at the Pt-Nax bond critical point (trans to the active site for C-H coupling) varied over a wider range than any of the other Pt-N bonds.

What is the empirical basis for paying for quality in health care?

PubMed

Rosenthal, Meredith B; Frank, Richard G

2006-04-01

Despite more than a decade of bench-marking and public reporting of quality problems in the health care sector, changes in medical practice have been slow to materialize. To accelerate quality improvement, many private and public payers have begun to offer financial incentives to physicians and hospitals based on their performance on clinical and service quality measures. The authors review the empirical literature on paying for quality in health care and comparable interventions in other sectors. They find little evidence to support the effectiveness of paying for quality. The absence of findings for an effect may be attributable to the small size of the bonuses studied and the fact that payers often accounted for only a fraction of the targeted provider's panel. Even in non-health settings, however, where the institutional features are more favorable to a positive impact, the literature contains mixed results on the effectiveness of analogous pay-for-performance schemes.

Assessing quality of care for migraineurs: a model health plan measurement set.

PubMed

Leas, Brian F; Gagne, Joshua J; Goldfarb, Neil I; Rupnow, Marcia F T; Silberstein, Stephen

2008-08-01

Quality of care measures are increasingly important to health plans, purchasers, physicians, and patients. Appropriate measures can be used to assess quality and evaluate improvement and are necessary components of pay-for-performance programs. Despite the broad scope of activity in the development of quality measures, migraine headache has received little attention. Given the enormous costs associated with migraine, especially in terms of lost productivity and preventable health care utilization, health plans could gain from a structured approach to measuring the quality of migraine care their beneficiaries receive. A potential migraine quality measurement set was developed through a review of migraine care literature and guidelines, interviews with leaders in migraine care, health care purchasing, and managed care, and the assembly of an advisory board. The board discussed candidate measures and established consensus on a testable measurement set. Twenty measures were developed, focused primarily on diagnosis and utilization. Areas of utilization include physician visits, emergency department visits, hospitalizations, and imaging. Use of both acute and preventive medications is included. More complex aspects of migraine care are also addressed, including triptan overuse, the relationship between acute and preventive medications, and follow-up after emergency department visits. The measures are currently being tested in health plans to assess their feasibility and value. A compelling case can be made for the development of migraine-specific quality measures for health plans. This effort to develop and test a starter set of measures should lead to new and innovative efforts to assess and improve quality of care for migraineurs.

Parental Perceptions of Child Care Quality in Centre-Based and Home-Based Settings: Associations with External Quality Ratings

ERIC Educational Resources Information Center

Lehrer, Joanne S.; Lemay, Lise; Bigras, Nathalie

2015-01-01

The current study examined how parental perceptions of child care quality were related to external quality ratings and considered how parental perceptions of quality varied according to child care context (home-based or centre-based settings). Parents of 179 4-year-old children who attended child care centres (n = 141) and home-based settings…

[Assessing the balance of quality indicator sets of external quality assurance according to SGB V section 136].

PubMed

Doebler, Klaus; Geraedts, Max

2017-12-20

The value and usefulness of the results of indicator-based performance measurement in healthcare for different purposes do not only depend on the methodological quality of the individual indicators but also on the composition of the indicator sets. So far, the balance of the currently used indicator sets of the German mandatory national performance measurement system for hospitals has not been systematically analyzed. Due to the lack of a methodological gold standard for the assessment of balance and orientation of indicator sets we adapted the OECD concept of quality dimensions and defined four categories: 1) "Achieving primary goals of treatment", 2) "Avoiding adverse events", 3) "Indication" and 4) "Patient-centeredness". We defined rules for the assignment to the categories and analyzed the distribution of the 239 indicators from 29 medical areas in relation to these categories. 63 indicators (26.4 %) were assigned to the category "Achieving primary goals of treatment", 153 (64.0 %) to the category "Avoiding adverse events", 18 (7.5 %) to the category "Indication", one indicator (0.4 %) to the category "Patient-centeredness". Four indicators (1.7 %) addressed documentation quality. 12 of the 29 indicator sets only covered one OECD quality dimension by at least one indicator. The current indicator sets seem to be unbalanced with a strong focus on the category "Avoiding adverse events". As regards the goal of monitoring the compliance with minimal safety standards and performing improvement interventions, the direction of the indicator sets seems to be appropriate. With respect to other goals, such as for example the identification of "excellence", further development efforts are required. One relevant reason for the dominant focus on the category "Avoiding adverse events" seems to be that data sources for a follow-up and for the inclusion of the patient perspective have not been available until recently. There is a strong demand for the consequent use of

Generating quality word sense disambiguation test sets based on MeSH indexing.

PubMed

Fan, Jung-Wei; Friedman, Carol

2009-11-14

Word sense disambiguation (WSD) determines the correct meaning of a word that has more than one meaning, and is a critical step in biomedical natural language processing, as interpretation of information in text can be correct only if the meanings of their component terms are correctly identified first. Quality evaluation sets are important to WSD because they can be used as representative samples for developing automatic programs and as referees for comparing different WSD programs. To help create quality test sets for WSD, we developed a MeSH-based automatic sense-tagging method that preferentially annotates terms being topical of the text. Preliminary results were promising and revealed important issues to be addressed in biomedical WSD research. We also suggest that, by cross-validating with 2 or 3 annotators, the method should be able to efficiently generate quality WSD test sets. Online supplement is available at: http://www.dbmi.columbia.edu/~juf7002/AMIA09.

Scanning tunneling microscopy image simulation of the rutile (110) TiO2 surface with hybrid functionals and the localized basis set approach

NASA Astrophysics Data System (ADS)

Di Valentin, Cristiana

2007-10-01

In this work we present a simplified procedure to use hybrid functionals and localized atomic basis sets to simulate scanning tunneling microscopy (STM) images of stoichiometric, reduced and hydroxylated rutile (110) TiO2 surface. For the two defective systems it is necessary to introduce some exact Hartree-Fock exchange in the exchange functional in order to correctly describe the details of the electronic structure. Results are compared to the standard density functional theory and planewave basis set approach. Both methods have advantages and drawbacks that are analyzed in detail. In particular, for the localized basis set approach, it is necessary to introduce a number of Gaussian function in the vacuum region above the surface in order to correctly describe the exponential decay of the integrated local density of states from the surface. In the planewave periodic approach, a thick vacuum region is required to achieve correct results. Simulated STM images are obtained for both the reduced and hydroxylated surface which nicely compare with experimental findings. A direct comparison of the two defects as displayed in the simulated STM images indicates that the OH groups should appear brighter than oxygen vacancies in perfect agreement with the experimental STM data.

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

PubMed

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

Quality in Early Years Settings and Children's School Achievement. CEP Discussion Paper No. 1468

ERIC Educational Resources Information Center

Blanden, Jo; Hansen, Kirstine; McNally, Sandra

2017-01-01

Childcare quality is often thought to be important for influencing children's subsequent attainment at school. The English Government regulates the quality of early education by setting minimum levels of qualifications for workers and grading settings based on a national Inspectorate (OfSTED). This paper uses administrative data on over two…

Measuring Afterschool Program Quality Using Setting-Level Observational Approaches

ERIC Educational Resources Information Center

Oh, Yoonkyung; Osgood, D. Wayne; Smith, Emilie P.

2015-01-01

The importance of afterschool hours for youth development is widely acknowledged, and afterschool settings have recently received increasing attention as an important venue for youth interventions, bringing a growing need for reliable and valid measures of afterschool quality. This study examined the extent to which the two observational tools,…

Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Varandas, A. J. C., E-mail: varandas@uc.pt; Departamento de Física, Universidade Federal do Espírito Santo, 29075-910 Vitória; Pansini, F. N. N.

2014-12-14

A method previously suggested to calculate the correlation energy at the complete one-electron basis set limit by reassignment of the basis hierarchical numbers and use of the unified singlet- and triplet-pair extrapolation scheme is applied to a test set of 106 systems, some with up to 48 electrons. The approach is utilized to obtain extrapolated correlation energies from raw values calculated with second-order Møller-Plesset perturbation theory and the coupled-cluster singles and doubles excitations method, some of the latter also with the perturbative triples corrections. The calculated correlation energies have also been used to predict atomization energies within an additive scheme.more » Good agreement is obtained with the best available estimates even when the (d, t) pair of hierarchical numbers is utilized to perform the extrapolations. This conceivably justifies that there is no strong reason to exclude double-zeta energies in extrapolations, especially if the basis is calibrated to comply with the theoretical model.« less

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

PubMed Central

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.

2015-01-01

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. PMID:26216969

The interacting correlated fragments model for weak interactions, basis set superposition error, and the helium dimer potential

NASA Astrophysics Data System (ADS)

Liu, B.; McLean, A. D.

1989-08-01

We report the LM-2 helium dimer interaction potential, from helium separations of 1.6 Å to dissociation, obtained by careful convergence studies with respect to configuration space, through a sequence of interacting correlated fragment (ICF) wave functions, and with respect to the primitive Slater-type basis used for orbital expansion. Parameters of the LM-2 potential are re=2.969 Å, rm=2.642 Å, and De=10.94 K, in near complete agreement with those of the best experimental potential of Aziz, McCourt, and Wong [Mol. Phys. 61, 1487 (1987)], which are re=2.963 Å, rm=2.637 Å, and De=10.95 K. The computationally estimated accuracy of each point on the potential is given; at re it is 0.03 K. Extrapolation procedures used to produce the LM-2 potential make use of the orbital basis inconsistency (OBI) and configuration base inconsistency (CBI) adjustments to separated fragment energies when computing the interaction energy. These components of basis set superposition error (BSSE) are given a full discussion.

Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: Application to H2O, N2H+, NO2+, and C2H2

NASA Astrophysics Data System (ADS)

Huang, Xinchuan; Valeev, Edward F.; Lee, Timothy J.

2010-12-01

One-particle basis set extrapolation is compared with one of the new R12 methods for computing highly accurate quartic force fields (QFFs) and spectroscopic data, including molecular structures, rotational constants, and vibrational frequencies for the H2O, N2H+, NO2+, and C2H2 molecules. In general, agreement between the spectroscopic data computed from the best R12 and basis set extrapolation methods is very good with the exception of a few parameters for N2H+ where it is concluded that basis set extrapolation is still preferred. The differences for H2O and NO2+ are small and it is concluded that the QFFs from both approaches are more or less equivalent in accuracy. For C2H2, however, a known one-particle basis set deficiency for C-C multiple bonds significantly degrades the quality of results obtained from basis set extrapolation and in this case the R12 approach is clearly preferred over one-particle basis set extrapolation. The R12 approach used in the present study was modified in order to obtain high precision electronic energies, which are needed when computing a QFF. We also investigated including core-correlation explicitly in the R12 calculations, but conclude that current approaches are lacking. Hence core-correlation is computed as a correction using conventional methods. Considering the results for all four molecules, it is concluded that R12 methods will soon replace basis set extrapolation approaches for high accuracy electronic structure applications such as computing QFFs and spectroscopic data for comparison to high-resolution laboratory or astronomical observations, provided one uses a robust R12 method as we have done here. The specific R12 method used in the present study, CCSD(T)R12, incorporated a reformulation of one intermediate matrix in order to attain machine precision in the electronic energies. Final QFFs for N2H+ and NO2+ were computed, including basis set extrapolation, core-correlation, scalar relativity, and higher

Application of ab initio many-body perturbation theory with Gaussian basis sets to the singlet and triplet excitations of organic molecules

NASA Astrophysics Data System (ADS)

Hamed, Samia; Rangel, Tonatiuh; Bruneval, Fabien; Neaton, Jeffrey B.

Quantitative understanding of charged and neutral excitations of organic molecules is critical in diverse areas of study that include astrophysics and the development of energy technologies that are clean and efficient. The recent use of local basis sets with ab initio many-body perturbation theory in the GW approximation and the Bethe-Saltpeter equation approach (BSE), methods traditionally applied to periodic condensed phases with a plane-wave basis, has opened the door to detailed study of such excitations for molecules, as well as accurate numerical benchmarks. Here, through a series of systematic benchmarks with a Gaussian basis, we report on the extent to which the predictive power and utility of this approach depend critically on interdependent underlying approximations and choices for molecules, including the mean-field starting point (eg optimally-tuned range separated hybrids, pure DFT functionals, and untuned hybrids), the GW scheme, and the Tamm Dancoff approximation. We demonstrate the effects of these choices in the context of Thiels' set while drawing analogies to linear-response time-dependent DFT and making comparisons to best theoretical estimates from higher-order wavefunction-based theories.

Ecological quality boundary-setting procedures: the Gulf of Riga case study.

PubMed

Aigars, Juris; Müller-Karulis, Bärbel; Martin, Georg; Jermakovs, Vadims

2008-03-01

Two approaches for setting ecological class boundaries, response curves and a simplified mathematical boundary-setting protocol, were tested for coastal, transitional and open waters in the Gulf of Riga, Baltic Sea. The simplified mathematical boundary-setting protocol defines acceptable ecological status based on expert judgment by a uniform relative deviation from reference conditions. In contrast, response curves derive class boundary definitions from observed changes in biological quality elements along environmental pressure gradients for class boundary definitions. Identification of relevant environmental pressures for the construction of response curves was based on a conceptual model of eutrophication in the Gulf of Riga. Response curves were successfully established for summer chlorophyll a and transparency, as well as for macrozoobenthos abundance in the Central Gulf, macrozoobenthos biotic coefficient in the Southern Gulf, and maximum depth of phytobenthos in the Northern Gulf. In the Gulf of Riga response curves almost always permitted a larger deviation from reference conditions than the 50% deviation applied for the simplified mathematical boundary-setting protocol. The case study clearly demonstrated that class boundary definitions should take into account the sensitivity of the target water body. Also, the class boundaries for different ecological quality elements were internally more consistent than those derived by the simplified mathematical boundary-setting protocol.

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

NASA Astrophysics Data System (ADS)

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.

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

NASA Astrophysics Data System (ADS)

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.

The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit

NASA Astrophysics Data System (ADS)

Petersson, George A.; Malick, David K.; Frisch, Michael J.; Braunstein, Matthew

2006-07-01

Examination of the convergence of full valence complete active space self-consistent-field configuration interaction including all single and double excitation (CASSCF-CISD) energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant energies. Calculations on the lowest four singlet states and the lowest four triplet states of N2 with the sequence of n-tuple-ζ augmented polarized (nZaP) basis sets (n =2, 3, 4, 5, and 6) are used to establish the complete basis set limits. Full configuration-interaction (CI) and core electron contributions must be included for very accurate potential energy surfaces. However, a simple extrapolation scheme that has no adjustable parameters and requires nothing more demanding than CAS(10e -,8orb)-CISD/3ZaP calculations gives the Re, ωe, ωeXe, Te, and De for these eight states with rms errors of 0.0006Å, 4.43cm-1, 0.35cm-1, 0.063eV, and 0.018eV, respectively.

Exact solution for the hydrogen atom confined by a dielectric continuum and the correct basis set to study many-electron atoms under similar confinements

NASA Astrophysics Data System (ADS)

Martínez-Sánchez, Michael-Adán; Aquino, Norberto; Vargas, Rubicelia; Garza, Jorge

2017-12-01

The Schrödinger equation associated to the hydrogen atom confined by a dielectric continuum is solved exactly and suggests the appropriate basis set to be used when an atom is immersed in a dielectric continuum. Exact results show that this kind of confinement spread the electron density, which is confirmed through the Shannon entropy. The basis set suggested by the exact results is similar to Slater type orbitals and it was applied on two-electron atoms, where the H- ion ejects one electron for moderate confinements for distances much larger than those commonly used to generate cavities in solvent models.

A method of setting limits for the purpose of quality assurance

NASA Astrophysics Data System (ADS)

Sanghangthum, Taweap; Suriyapee, Sivalee; Kim, Gwe-Ya; Pawlicki, Todd

2013-10-01

The result from any assurance measurement needs to be checked against some limits for acceptability. There are two types of limits; those that define clinical acceptability (action limits) and those that are meant to serve as a warning that the measurement is close to the action limits (tolerance limits). Currently, there is no standard procedure to set these limits. In this work, we propose an operational procedure to set tolerance limits and action limits. The approach to establish the limits is based on techniques of quality engineering using control charts and a process capability index. The method is different for tolerance limits and action limits with action limits being categorized into those that are specified and unspecified. The procedure is to first ensure process control using the I-MR control charts. Then, the tolerance limits are set equal to the control chart limits on the I chart. Action limits are determined using the Cpm process capability index with the requirements that the process must be in-control. The limits from the proposed procedure are compared to an existing or conventional method. Four examples are investigated: two of volumetric modulated arc therapy (VMAT) point dose quality assurance (QA) and two of routine linear accelerator output QA. The tolerance limits range from about 6% larger to 9% smaller than conventional action limits for VMAT QA cases. For the linac output QA, tolerance limits are about 60% smaller than conventional action limits. The operational procedure describe in this work is based on established quality management tools and will provide a systematic guide to set up tolerance and action limits for different equipment and processes.

Complete basis set extrapolations for low-lying triplet electronic states of acetylene and vinylidene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sherrill, C. David; Byrd, Edward F. C.; Head-Gordon, Martin

2000-07-22

A recent study by Ahmed, Peterka, and Suits [J. Chem. Phys. 110, 4248 (1999)] has presented the first experimentally derived estimate of the singlet-triplet gap in the simplest alkyne, acetylene. Their value, T{sub 0}(a(tilde sign) {sup 3}B{sub 2})=28 900 cm{sup -1}, does not agree with previous theoretical predictions using the coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] method and a triple-{zeta} plus double polarization plus f-function basis set (TZ2P f ), which yields 30 500{+-}1000 cm{sup -1}. This discrepancy has prompted us to investigate possible deficiencies in this usually-accurate theoretical approach. Employing extrapolations to the complete basis set limit alongmore » with corrections for full connected triple excitations, core correlation, and even relativistic effects, we obtain a value of 30 900 cm-1 (estimated uncertainty {+-}230 cm-1), demonstrating that the experimental value is underestimated. To assist in the interpretation of anticipated future experiments, we also present highly accurate excitation energies for the other three low-lying triplet states of acetylene, a(tilde sign) {sup 3}B{sub u}(33 570{+-}230 cm{sup -1}), b(tilde sign) {sup 3}A{sub u}(36 040{+-}260 cm{sup -1}), and b(tilde sign) {sup 3}A{sub 2}(38 380{+-}260 cm{sup -1}), and the three lowest-lying states of vinylidene, X(tilde sign) {sup 1}A{sub 1}(15 150{+-}230 cm{sup -1}), a(tilde sign) {sup 3}B{sub 2}(31 870{+-}230 cm{sup -1}), and b(tilde sign) {sup 3}A{sub 2}(36 840{+-}350 cm{sup -1}). Finally, we assess the ability of density functional theory (DFT) and the Gaussian-3 method to match our benchmark results for adiabatic excitation energies of C{sub 2}H{sub 2}. (c) 2000 American Institute of Physics.« less

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hsu, Po Jen; Lai, S. K., E-mail: sklai@coll.phy.ncu.edu.tw; Rapallo, Arnaldo

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 syntheticmore » 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

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

PubMed Central

Cameron, David; Ubels, Jasper; Norström, Fredrik

2018-01-01

ABSTRACT Background: 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. Objectives: 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. Methods: 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. Results: 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. Conclusions: 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

On the relationship between cumulative correlation coefficients and the quality of crystallographic data sets.

PubMed

Wang, Jimin; Brudvig, Gary W; Batista, Victor S; Moore, Peter B

2017-12-01

In 2012, Karplus and Diederichs demonstrated that the Pearson correlation coefficient CC 1/2 is a far better indicator of the quality and resolution of crystallographic data sets than more traditional measures like merging R-factor or signal-to-noise ratio. More specifically, they proposed that CC 1/2 be computed for data sets in thin shells of increasing resolution so that the resolution dependence of that quantity can be examined. Recently, however, the CC 1/2 values of entire data sets, i.e., cumulative correlation coefficients, have been used as a measure of data quality. Here, we show that the difference in cumulative CC 1/2 value between a data set that has been accurately measured and a data set that has not is likely to be small. Furthermore, structures obtained by molecular replacement from poorly measured data sets are likely to suffer from extreme model bias. © 2017 The Protein Society.

Quality geriatric care as perceived by nurses in long-term and acute care settings.

PubMed

Barba, Beth Ellen; Hu, Jie; Efird, Jimmy

2012-03-01

This study focused on differences in nurses' satisfaction with the quality of care of older people and with organisational characteristics and work environment in acute care and long-term care settings. Numerous studies have explored links between nurses' satisfaction with care and work environments on the one hand and a variety of physical, behavioural and psychological reactions of nurses on the other. One key to keeping nurses in the workplace is a better understanding of nurses' satisfaction with the quality of care they provide. Descriptive design. The self-selected sample included 298 registered nurses and licensed practical nurses who provide care to minority, underserved and disadvantaged older populations in 89 long-term care and <100 bed hospitals in 38 rural counties and eight metropolitan areas in a Southern state. All completed the Agency Geriatric Nursing Care survey, which consisted of a 13-item scale measuring nurses' satisfaction with the quality of geriatric care in their practice settings and an 11-item scale examining obstacles to providing quality geriatric care. Demographic variables were compared with chi-square. Independent t-tests were used to examine differences between nurses in long-term care and acute care settings. Significant differences were found in level of satisfaction and perceived obstacles to providing quality care to older adults between participants from acute and long-term care. Participants in long-term care had greater satisfaction with the quality of geriatric care than those in acute facilities. Nurses in long-term care were more satisfied that care was evidence-based; specialised to individual needs of older adults; promoted autonomy and independence of elders; and was continuous across settings. Participants in acute facilities perceived more obstacles to providing quality geriatric care than nurses in long-term care facilities. Modification of hospital geriatric practice environments and leadership commitment to

Clinical guidelines in the European Union: mapping the regulatory basis, development, quality control, implementation and evaluation across member states.

PubMed

Legido-Quigley, Helena; Panteli, Dimitra; Brusamento, Serena; Knai, Cécile; Saliba, Vanessa; Turk, Eva; Solé, Meritxell; Augustin, Uta; Car, Josip; McKee, Martin; Busse, Reinhard

2012-10-01

Clinical guidelines are advocated to improve the quality of care, especially for chronic diseases. However, the regulatory basis of clinical guidelines, their development, quality control, implementation and use as well as evaluation within countries across the European Union is not systematically known. Using information collected from key informants in each country by means of a structured questionnaire, this mapping exercise illustrates the varied status of guideline production in European Union countries. Most European Union countries have an established national, regional or local clinical guideline programme, and a substantial proportion have developed guidelines on the prevention and management of chronic diseases. Several countries have mechanisms in place to ensure the quality of scientific evidence used for the development of guidelines is high and that the process is consistent and transparent. Others are only now taking an interest in guideline development and are taking the first steps towards establishing ways of implementing them. The majority of countries have no legal basis for the development of guidelines and those that have well established systems mostly implement them on a voluntary basis. The process of guideline development varies in its degrees of decentralisation across countries with many different types of organisations taking on this responsibility. There is general acceptance of the value of the instrument developed by the AGREE collaboration for evaluating the methodological robustness of guidelines. However, the extent to which guidelines are implemented in Europe is unknown, as there is no systematic data collection and, in most countries, no structure to enable it. There are few examples of formal evaluations of the development, quality, implementation and use of guidelines. Our findings call for renewed efforts to respond to the severe lack of standardized guideline terminology and accessibility as well as rigorous studies to

Nationwide assessment of nonpoint source threats to water quality

Treesearch

Thomas C. Brown; Pamela Froemke

2012-01-01

Water quality is a continuing national concern, in part because the containment of pollution from nonpoint (diffuse) sources remains a challenge. We examine the spatial distribution of nonpoint-source threats to water quality. On the basis of comprehensive data sets for a series of watershed stressors, the relative risk of water-quality impairment was estimated for the...

Scaled Quantum Mechanical scale factors for vibrational calculations using alternate polarized and augmented basis sets with the B3LYP density functional calculation model

NASA Astrophysics Data System (ADS)

Legler, C. R.; Brown, N. R.; Dunbar, R. A.; Harness, M. D.; Nguyen, K.; Oyewole, O.; Collier, W. B.

2015-06-01

The Scaled Quantum Mechanical (SQM) method of scaling calculated force constants to predict theoretically calculated vibrational frequencies is expanded to include a broad array of polarized and augmented basis sets based on the split valence 6-31G and 6-311G basis sets with the B3LYP density functional. Pulay's original choice of a single polarized 6-31G(d) basis coupled with a B3LYP functional remains the most computationally economical choice for scaled frequency calculations. But it can be improved upon with additional polarization functions and added diffuse functions for complex molecular systems. The new scale factors for the B3LYP density functional and the 6-31G, 6-31G(d), 6-31G(d,p), 6-31G+(d,p), 6-31G++(d,p), 6-311G, 6-311G(d), 6-311G(d,p), 6-311G+(d,p), 6-311G++(d,p), 6-311G(2d,p), 6-311G++(2d,p), 6-311G++(df,p) basis sets are shown. The double d polarized models did not perform as well and the source of the decreased accuracy was investigated. An alternate system of generating internal coordinates that uses the out-of plane wagging coordinate whenever it is possible; makes vibrational assignments via potential energy distributions more meaningful. Automated software to produce SQM scaled vibrational calculations from different molecular orbital packages is presented.

Structure and binding energy of the H2S dimer at the CCSD(T) complete basis set limit

NASA Astrophysics Data System (ADS)

Lemke, Kono H.

2017-06-01

This study presents results for the binding energy and geometry of the H2S dimer which have been computed using Møller-Plesset perturbation theory (MP2, MP4) and coupled cluster (CCSD, CCSD(T)) calculations with basis sets up to aug-cc-pV5Z. Estimates of De, EZPE, Do, and dimer geometry have been obtained at each level of theory by taking advantage of the systematic convergence behavior toward the complete basis set (CBS) limit. The CBS limit binding energy values of De are 1.91 (MP2), 1.75 (MP4), 1.41 (CCSD), and 1.69 kcal/mol (CCSD[T]). The most accurate values for the equilibrium S-S distance rSS (without counterpoise correction) are 4.080 (MP2/aug-cc-pV5Z), 4.131 (MP4/aug-cc-pVQZ), 4.225 (CCSD/aug-cc-pVQZ), and 4.146 Å (CCSD(T)/aug-cc-pVQZ). This study also evaluates the effect of counterpoise correction on the H2S dimer geometry and binding energy. As regards the structure of (H2S)2, MPn, CCSD, and CCSD(T) level values of rSS, obtained by performing geometry optimizations on the counterpoise-corrected potential energy surface, converge systematically to CBS limit values of 4.099 (MP2), 4.146 (MP4), 4.233 (CCSD), and 4.167 Å (CCSD(T)). The corresponding CBS limit values of the equilibrium binding energy De are 1.88 (MP2), 1.76 (MP4), 1.41 (CCSD), and 1.69 kcal/mol (CCSD(T)), the latter in excellent agreement with the measured binding energy value of 1.68 ± 0.02 kcal/mol reported by Ciaffoni et al. [Appl. Phys. B 92, 627 (2008)]. Combining CBS electronic binding energies De with EZPE predicted by CCSD(T) vibrational second-order perturbation theory calculations yields Do = 1.08 kcal/mol, which is around 0.6 kcal/mol smaller than the measured value of 1.7 ± 0.3 kcal/mol. Overall, the results presented here demonstrate that the application of high level calculations, in particular CCSD(T), in combination with augmented correlation consistent basis sets provides valuable insight into the structure and energetics of the hydrogen sulfide dimer.

The Scientific Basis of Uncertainty Factors Used in Setting Occupational Exposure Limits.

PubMed

Dankovic, D A; Naumann, B D; Maier, A; Dourson, M L; Levy, L S

2015-01-01

The uncertainty factor concept is integrated into health risk assessments for all aspects of public health practice, including by most organizations that derive occupational exposure limits. The use of uncertainty factors is predicated on the assumption that a sufficient reduction in exposure from those at the boundary for the onset of adverse effects will yield a safe exposure level for at least the great majority of the exposed population, including vulnerable subgroups. There are differences in the application of the uncertainty factor approach among groups that conduct occupational assessments; however, there are common areas of uncertainty which are considered by all or nearly all occupational exposure limit-setting organizations. Five key uncertainties that are often examined include interspecies variability in response when extrapolating from animal studies to humans, response variability in humans, uncertainty in estimating a no-effect level from a dose where effects were observed, extrapolation from shorter duration studies to a full life-time exposure, and other insufficiencies in the overall health effects database indicating that the most sensitive adverse effect may not have been evaluated. In addition, a modifying factor is used by some organizations to account for other remaining uncertainties-typically related to exposure scenarios or accounting for the interplay among the five areas noted above. Consideration of uncertainties in occupational exposure limit derivation is a systematic process whereby the factors applied are not arbitrary, although they are mathematically imprecise. As the scientific basis for uncertainty factor application has improved, default uncertainty factors are now used only in the absence of chemical-specific data, and the trend is to replace them with chemical-specific adjustment factors whenever possible. The increased application of scientific data in the development of uncertainty factors for individual chemicals also has

National standard setting for quality of care in general practice: attitudes of general practitioners and response to a set of standards.

PubMed Central

Grol, R

1990-01-01

The Nederlands Huisartsen Genootschap (NHG), the college of general practitioners in the Netherlands, has begun a national programme of standard setting for the quality of care in general practice. When the standards have been drawn up and assessed they are disseminated via the journal Huisarts en Wetenschap. In a survey, carried out among a randomized sample of 10% of all general practitioners, attitudes towards national standard setting in general and to the first set of standards (diabetes care) were studied. The response was 70% (453 doctors). A majority of the respondents said they were well informed about the national standard setting initiatives instigated by the NHG (71%) and about the content of the first standards (77%). The general practitioners had a positive attitude towards the setting of national standards for quality of care, and this was particularly true for doctors who were members of the NHG. Although a large majority of doctors said they agreed with most of the guidelines in the diabetes standards fewer respondents were actually working to the guidelines and some of the standards are certain to meet with a lot of resistance. A better knowledge of the standards and a more positive attitude to the process of national standard setting correlated with a more positive attitude to the guidelines formulated in the diabetes standards. The results could serve as a starting point for an exchange of views about standard setting in general practice in other countries. PMID:2265001

Quality Control and Peer Review of Data Sets: Mapping Data Archiving Processes to Data Publication Requirements

NASA Astrophysics Data System (ADS)

Mayernik, M. S.; Daniels, M.; Eaker, C.; Strand, G.; Williams, S. F.; Worley, S. J.

2012-12-01

Data sets exist within scientific research and knowledge networks as both technical and non-technical entities. Establishing the quality of data sets is a multi-faceted task that encompasses many automated and manual processes. Data sets have always been essential for science research, but now need to be more visible as first-class scholarly objects at national, international, and local levels. Many initiatives are establishing procedures to publish and curate data sets, as well as to promote professional rewards for researchers that collect, create, manage, and preserve data sets. Traditionally, research quality has been assessed by peer review of textual publications, e.g. journal articles, conference proceedings, and books. Citation indices then provide standard measures of productivity used to reward individuals for their peer-reviewed work. Whether a similar peer review process is appropriate for assessing and ensuring the quality of data sets remains as an open question. How does the traditional process of peer review apply to data sets? This presentation will describe current work being done at the National Center for Atmospheric Research (NCAR) in the context of the Peer REview for Publication & Accreditation of Research Data in the Earth sciences (PREPARDE) project. PREPARDE is assessing practices and processes for data peer review, with the goal of developing recommendations. NCAR data management teams perform various kinds of quality assessment and review of data sets prior to making them publicly available. The poster will investigate how notions of peer review relate to the types of data review already in place at NCAR. We highlight the data set characteristics and management/archiving processes that challenge the traditional peer review processes by using a number of questions as probes, including: Who is qualified to review data sets? What formal and informal documentation is necessary to allow someone outside of a research team to review a data set

Practitioner Expertise: Creating Quality within the Daily Tumble of Events in Youth Settings

ERIC Educational Resources Information Center

Larson, Reed W.; Rickman, Aimee N.; Gibbons, Colleen M.; Walker, Kathrin C.

2009-01-01

Practitioners in youth settings experience life on the ground as a tumble of events, shaped by a confluence of youth needs, institutional expectations, and other inputs. The quality of the setting is determined in part by practitioners' expertise in shaping and responding to these events. The situations that arise in practice, and how staff…

42 CFR 478.12 - Statutory basis.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 42 Public Health 4 2014-10-01 2014-10-01 false Statutory basis. 478.12 Section 478.12 Public...) QUALITY IMPROVEMENT ORGANIZATIONS RECONSIDERATIONS AND APPEALS Utilization and Quality Control Quality... reviews the validity of diagnostic information furnished by the hospital. [50 FR 15372, Apr. 17, 1985, as...

42 CFR 478.12 - Statutory basis.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 42 Public Health 4 2011-10-01 2011-10-01 false Statutory basis. 478.12 Section 478.12 Public...) QUALITY IMPROVEMENT ORGANIZATIONS RECONSIDERATIONS AND APPEALS Utilization and Quality Control Quality... reviews the validity of diagnostic information furnished by the hospital. [50 FR 15372, Apr. 17, 1985, as...

Application of fuzzy set theory for integral assessment of agricultural products quality

NASA Astrophysics Data System (ADS)

Derkanosova, N. M.; Ponomareva, I. N.; Shurshikova, G. V.; Vasilenko, O. A.

2018-05-01

The methodology of integrated assessment of quality and safety of agricultural products, approbated by the example of indicators of wheat grain in relation to the provision of consumer properties of bakery products, was developed. Determination of the level of quality of the raw ingredients will allow direct using of agricultural raw materials for food production, taking into account ongoing technology, types of products, and, respectively, rational use of resource potential of the agricultural sector. The mathematical tool of the proposed method is a fuzzy set theory. The fuzzy classifier to evaluate the properties of the grain is formed. The set of six indicators normalized by the national standard is determined; values are ordered and represented by linguistic variables with a trapeziform membership function; the rules for calculation of membership functions are presented. Specific criteria values for individual indicators in shaping the quality of the finished products are considered. For one of the samples of wheat grain values of membership; functions of the linguistic variable "level" for all indicators and the linguistic variable "level of quality" were calculated. It is established that the studied sample of grain obtains the 2 (average) level of quality. Accordingly, it can be recommended for the production of bakery products with higher requirements for the structural-mechanical properties bakery and puff pastry products hearth bread and flour confectionery products of the group of hard dough cookies and crackers

Evaluation of Density Functionals and Basis Sets for Carbohydrates

USDA-ARS?s Scientific Manuscript database

Correlated ab initio wave function calculations using MP2/aug-cc-pVTZ model chemistry have been performed for three test sets of gas phase saccharide conformations to provide reference values for their relative energies. The test sets consist of 15 conformers of alpha and beta-D-allopyranose, 15 of ...

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

NASA Astrophysics Data System (ADS)

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.

Quality in applied science

NASA Astrophysics Data System (ADS)

Sten, T.

1993-12-01

Science is in many senses a special kind of craft and only skilled craftsmen are able to distinguish good work from bad. Due to the variation in approaches, methods and even philosophical basis, it is nearly impossible to derive a general set of quality criteria for scientific work outside specific research traditions. Applied science introduces a new set of quality criteria having to do with the application of results in practical situations and policy making. A scientist doing basic research relates mainly to the scientific community of which he is a member, while in applied contract research the scientist has to consider the impact of his results both for the immediate users and upon interest groups possibly being affected. Application thus raises a whole new set of requirements having to do with business ethics, policy consequences and societal ethics in general.

Structure and binding energy of the H2S dimer at the CCSD(T) complete basis set limit.

PubMed

Lemke, Kono H

2017-06-21

This study presents results for the binding energy and geometry of the H 2 S dimer which have been computed using Møller-Plesset perturbation theory (MP2, MP4) and coupled cluster (CCSD, CCSD(T)) calculations with basis sets up to aug-cc-pV5Z. Estimates of D e , E ZPE , D o , and dimer geometry have been obtained at each level of theory by taking advantage of the systematic convergence behavior toward the complete basis set (CBS) limit. The CBS limit binding energy values of D e are 1.91 (MP2), 1.75 (MP4), 1.41 (CCSD), and 1.69 kcal/mol (CCSD[T]). The most accurate values for the equilibrium S-S distance r SS (without counterpoise correction) are 4.080 (MP2/aug-cc-pV5Z), 4.131 (MP4/aug-cc-pVQZ), 4.225 (CCSD/aug-cc-pVQZ), and 4.146 Å (CCSD(T)/aug-cc-pVQZ). This study also evaluates the effect of counterpoise correction on the H 2 S dimer geometry and binding energy. As regards the structure of (H 2 S) 2 , MPn, CCSD, and CCSD(T) level values of r SS , obtained by performing geometry optimizations on the counterpoise-corrected potential energy surface, converge systematically to CBS limit values of 4.099 (MP2), 4.146 (MP4), 4.233 (CCSD), and 4.167 Å (CCSD(T)). The corresponding CBS limit values of the equilibrium binding energy D e are 1.88 (MP2), 1.76 (MP4), 1.41 (CCSD), and 1.69 kcal/mol (CCSD(T)), the latter in excellent agreement with the measured binding energy value of 1.68 ± 0.02 kcal/mol reported by Ciaffoni et al. [Appl. Phys. B 92, 627 (2008)]. Combining CBS electronic binding energies D e with E ZPE predicted by CCSD(T) vibrational second-order perturbation theory calculations yields D o = 1.08 kcal/mol, which is around 0.6 kcal/mol smaller than the measured value of 1.7 ± 0.3 kcal/mol. Overall, the results presented here demonstrate that the application of high level calculations, in particular CCSD(T), in combination with augmented correlation consistent basis sets provides valuable insight into the structure and energetics of the hydrogen sulfide

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

NASA Astrophysics Data System (ADS)

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.

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

PubMed

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

2012-10-07

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.

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

PubMed Central

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

2012-01-01

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. PMID:23039587

Basis set expansion for inverse problems in plasma diagnostic analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jones, B.; Ruiz, C. L.

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.more » 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.« less

Basis set expansion for inverse problems in plasma diagnostic analysis

NASA Astrophysics Data System (ADS)

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.

Environmental Setting and Implications on Water Quality, Upper Colorado River Basin, Colorado and Utah

USGS Publications Warehouse

Apodaca, Lori E.; Driver, Nancy E.; Stephens, Verlin C.; Spahr, Norman E.

1995-01-01

The Upper Colorado River Basin in Colorado and Utah is 1 of 60 study units selected for water-quality assessment as part of the U.S. Geological Survey's National Water-Quality Assessment program, which began full implementation in 1991. Understanding the environmental setting of the Upper Colorado River Basin study unit is important in evaluating water-quality issues in the basin. Natural and human factors that affect water quality in the basin are presented, including an overview of the physiography, climatic conditions, general geology and soils, ecoregions, population, land use, water management and use, hydrologic characteristics, and to the extent possible aquatic biology. These factors have substantial implications on water-quality conditions in the basin. For example, high concentrations of dissolved solids and selenium are present in the natural background water conditions of surface and ground water in parts ofthe basin. In addition, mining, urban, and agricultural land and water uses result in the presence of certain constituents in the surface and ground water of the basin that can detrimentally affect water quality. The environmental setting of the study unit provides a framework of the basin characteristics, which is important in the design of integrated studies of surface water, ground water, and biology.

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

NASA Astrophysics Data System (ADS)

Oberhofer, Harald; Blumberger, Jochen

2010-12-01

We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the diabatic wavefunctions are approximated by the Kohn-Sham determinants obtained from CDFT calculations, and the coupling matrix element calculated by an efficient integration scheme. Our results for intermolecular electron transfer in small systems agree very well with high-level ab initio calculations based on generalized Mulliken-Hush theory, and with previous local basis set CDFT calculations. The effect of thermal fluctuations on the coupling matrix element is demonstrated for intramolecular electron transfer in the tetrathiafulvalene-diquinone (Q-TTF-Q-) anion. Sampling the electronic coupling along density functional based molecular dynamics trajectories, we find that thermal fluctuations, in particular the slow bending motion of the molecule, can lead to changes in the instantaneous electron transfer rate by more than an order of magnitude. The thermal average, ( {< {| {H_ab } |^2 } > } )^{1/2} = 6.7 {mH}, is significantly higher than the value obtained for the minimum energy structure, | {H_ab } | = 3.8 {mH}. While CDFT in combination with generalized gradient approximation (GGA) functionals describes the intermolecular electron transfer in the studied systems well, exact exchange is required for Q-TTF-Q- in order to obtain coupling matrix elements in agreement with experiment (3.9 mH). The implementation presented opens up the possibility to compute electronic coupling matrix elements for extended systems where donor, acceptor, and the environment are treated at the quantum mechanical (QM) level.

Personal Goal Setting and Quality of Life: A Mixed Methods Study of Adult Professionals

ERIC Educational Resources Information Center

Ingraham, Frank

2017-01-01

This mixed methods study was designed to examine the potential impactful relationship between personal goal setting and the quality of life satisfaction (built upon the Goal Setting Theory of motivation and performance). The study aimed to determine how influential the goal achievement process is (or is not) regarding personal fulfillment and…

The costs of accessible quality assured syphilis diagnostics: informing quality systems for rapid syphilis tests in a Tanzanian setting.

PubMed

Sweeney, Sedona; Mosha, Jacklin F; Terris-Prestholt, Fern; Sollis, Kimberly A; Kelly, Helen; Changalucha, John; Peeling, Rosanna W

2014-08-01

To determine the costs of Rapid Syphilis Test (RSTs) as compared with rapid plasma reagin (RPR) when implemented in a Tanzanian setting, and to determine the relative impact of a quality assurance (QA) system on the cost of RST implementation. The incremental costs for RPR and RST screening programmes in existing antenatal care settings in Geita District, Tanzania were collected for 9 months in subsequent years from nine health facilities that varied in size, remoteness and scope of antenatal services. The costs per woman tested and treated were estimated for each facility. A sensitivity analysis was constructed to determine the impact of parameter and model uncertainty. In surveyed facilities, a total of 6362 women were tested with RSTs compared with 224 tested with RPR. The range of unit costs was $1.76-$3.13 per woman screened and $12.88-$32.67 per woman treated. Unit costs for the QA system came to $0.51 per woman tested, of which 50% were attributed to salaries and transport for project personnel. Our results suggest that rapid syphilis diagnostics are very inexpensive in this setting and can overcome some critical barriers to ensuring universal access to syphilis testing and treatment. The additional costs for implementation of a quality system were found to be relatively small, and could be reduced through alterations to the programme design. Given the potential for a quality system to improve quality of diagnosis and care, we recommend that QA activities be incorporated into RST roll-out. Published by Oxford University Press in association with The London School of Hygiene and Tropical Medicine © The Author 2013; all rights reserved.

Updating the OMERACT filter: core areas as a basis for defining core outcome sets.

PubMed

Kirwan, John R; Boers, Maarten; Hewlett, Sarah; Beaton, Dorcas; Bingham, Clifton O; Choy, Ernest; Conaghan, Philip G; D'Agostino, Maria-Antonietta; Dougados, Maxime; Furst, Daniel E; Guillemin, Francis; Gossec, Laure; van der Heijde, Désirée M; Kloppenburg, Margreet; Kvien, Tore K; Landewé, Robert B M; Mackie, Sarah L; Matteson, Eric L; Mease, Philip J; Merkel, Peter A; Ostergaard, Mikkel; Saketkoo, Lesley Ann; Simon, Lee; Singh, Jasvinder A; Strand, Vibeke; Tugwell, Peter

2014-05-01

The Outcome Measures in Rheumatology (OMERACT) Filter provides guidelines for the development and validation of outcome measures for use in clinical research. The "Truth" section of the OMERACT Filter presupposes an explicit framework for identifying the relevant core outcomes that are universal to all studies of the effects of intervention effects. There is no published outline for instrument choice or development that is aimed at measuring outcome, was derived from broad consensus over its underlying philosophy, or includes a structured and documented critique. Therefore, a new proposal for defining core areas of measurement ("Filter 2.0 Core Areas of Measurement") was presented at OMERACT 11 to explore areas of consensus and to consider whether already endorsed core outcome sets fit into this newly proposed framework. Discussion groups critically reviewed the extent to which case studies of current OMERACT Working Groups complied with or negated the proposed framework, whether these observations had a more general application, and what issues remained to be resolved. Although there was broad acceptance of the framework in general, several important areas of construction, presentation, and clarity of the framework were questioned. The discussion groups and subsequent feedback highlighted 20 such issues. These issues will require resolution to reach consensus on accepting the proposed Filter 2.0 framework of Core Areas as the basis for the selection of Core Outcome Domains and hence appropriate Core Outcome Sets for clinical trials.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

G. L. Sharp; R. T. McCracken

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 analyzedmore » 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

Assessing data quality and the variability of source data verification auditing methods in clinical research settings.

PubMed

Houston, Lauren; Probst, Yasmine; Martin, Allison

2018-05-18

Data audits within clinical settings are extensively used as a major strategy to identify errors, monitor study operations and ensure high-quality data. However, clinical trial guidelines are non-specific in regards to recommended frequency, timing and nature of data audits. The absence of a well-defined data quality definition and method to measure error undermines the reliability of data quality assessment. This review aimed to assess the variability of source data verification (SDV) auditing methods to monitor data quality in a clinical research setting. The scientific databases MEDLINE, Scopus and Science Direct were searched for English language publications, with no date limits applied. Studies were considered if they included data from a clinical trial or clinical research setting and measured and/or reported data quality using a SDV auditing method. In total 15 publications were included. The nature and extent of SDV audit methods in the articles varied widely, depending upon the complexity of the source document, type of study, variables measured (primary or secondary), data audit proportion (3-100%) and collection frequency (6-24 months). Methods for coding, classifying and calculating error were also inconsistent. Transcription errors and inexperienced personnel were the main source of reported error. Repeated SDV audits using the same dataset demonstrated ∼40% improvement in data accuracy and completeness over time. No description was given in regards to what determines poor data quality in clinical trials. A wide range of SDV auditing methods are reported in the published literature though no uniform SDV auditing method could be determined for "best practice" in clinical trials. Published audit methodology articles are warranted for the development of a standardised SDV auditing method to monitor data quality in clinical research settings. Copyright © 2018. Published by Elsevier Inc.

Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure

NASA Astrophysics Data System (ADS)

Culpitt, Tanner; Brorsen, Kurt R.; Hammes-Schiffer, Sharon

2017-06-01

Density functional theory (DFT) embedding approaches have generated considerable interest in the field of computational chemistry because they enable calculations on larger systems by treating subsystems at different levels of theory. To circumvent the calculation of the non-additive kinetic potential, various projector methods have been developed to ensure the orthogonality of molecular orbitals between subsystems. Herein the orthogonality constrained basis set expansion (OCBSE) procedure is implemented to enforce this subsystem orbital orthogonality without requiring a level shifting parameter. This scheme is a simple alternative to existing parameter-free projector-based schemes, such as the Huzinaga equation. The main advantage of the OCBSE procedure is that excellent convergence behavior is attained for DFT-in-DFT embedding without freezing any of the subsystem densities. For the three chemical systems studied, the level of accuracy is comparable to or higher than that obtained with the Huzinaga scheme with frozen subsystem densities. Allowing both the high-level and low-level DFT densities to respond to each other during DFT-in-DFT embedding calculations provides more flexibility and renders this approach more generally applicable to chemical systems. It could also be useful for future extensions to embedding approaches combining wavefunction theories and DFT.

BASIS FOR PRIMARY AIR QUALITY CRITERIA AND STANDARDS

EPA Science Inventory

The Environmental Criteria and Assessment Office and the Office of Air Quality Planning and Standards are charged with responsibility for reviewing and assessing air quality criteria and air quality standards, respectively. Since adoption of the 1977 Clean Air Act Amendments, the...

PREDICTING THE IMPACT OF TROPOSPHERIC OZONE ON PLANTS AND ECOSYSTEMS AS A BASIS FOR SETTING NATIONAL AIR QUALITY STANDARDS

EPA Science Inventory

The Clean Air Act provides for establishing National Ambient Air Quality Standards (NAAQS) to protect public welfare (including crops, forests, ecosystems, and soils) from adverse effects of air pollutants, including tropospheric ozone. The formulation of policies is science-base...

Methods to characterize environmental settings of stream and groundwater sampling sites for National Water-Quality Assessment

USGS Publications Warehouse

Nakagaki, Naomi; Hitt, Kerie J.; Price, Curtis V.; Falcone, James A.

2012-01-01

Characterization of natural and anthropogenic features that define the environmental settings of sampling sites for streams and groundwater, including drainage basins and groundwater study areas, is an essential component of water-quality and ecological investigations being conducted as part of the U.S. Geological Survey's National Water-Quality Assessment program. Quantitative characterization of environmental settings, combined with physical, chemical, and biological data collected at sampling sites, contributes to understanding the status of, and influences on, water-quality and ecological conditions. To support studies for the National Water-Quality Assessment program, a geographic information system (GIS) was used to develop a standard set of methods to consistently characterize the sites, drainage basins, and groundwater study areas across the nation. This report describes three methods used for characterization-simple overlay, area-weighted areal interpolation, and land-cover-weighted areal interpolation-and their appropriate applications to geographic analyses that have different objectives and data constraints. In addition, this document records the GIS thematic datasets that are used for the Program's national design and data analyses.

7 CFR 58.132 - Basis for classification.

Code of Federal Regulations, 2011 CFR

2011-01-01

... Specifications for Dairy Plants Approved for USDA Inspection and Grading Service 1 Quality Specifications for Raw Milk § 58.132 Basis for classification. The quality classification of raw milk for manufacturing...

7 CFR 58.132 - Basis for classification.

Code of Federal Regulations, 2010 CFR

2010-01-01

... Specifications for Dairy Plants Approved for USDA Inspection and Grading Service 1 Quality Specifications for Raw Milk § 58.132 Basis for classification. The quality classification of raw milk for manufacturing...

Measuring Data Quality Through a Source Data Verification Audit in a Clinical Research Setting.

PubMed

Houston, Lauren; Probst, Yasmine; Humphries, Allison

2015-01-01

Health data has long been scrutinised in relation to data quality and integrity problems. Currently, no internationally accepted or "gold standard" method exists measuring data quality and error rates within datasets. We conducted a source data verification (SDV) audit on a prospective clinical trial dataset. An audit plan was applied to conduct 100% manual verification checks on a 10% random sample of participant files. A quality assurance rule was developed, whereby if >5% of data variables were incorrect a second 10% random sample would be extracted from the trial data set. Error was coded: correct, incorrect (valid or invalid), not recorded or not entered. Audit-1 had a total error of 33% and audit-2 36%. The physiological section was the only audit section to have <5% error. Data not recorded to case report forms had the greatest impact on error calculations. A significant association (p=0.00) was found between audit-1 and audit-2 and whether or not data was deemed correct or incorrect. Our study developed a straightforward method to perform a SDV audit. An audit rule was identified and error coding was implemented. Findings demonstrate that monitoring data quality by a SDV audit can identify data quality and integrity issues within clinical research settings allowing quality improvement to be made. The authors suggest this approach be implemented for future research.

Eliciting the Intension of Drug Value Sets – Principles and Quality Assurance Applications

PubMed Central

Bahr, Nathan J.; Nelson, Scott D.; Winnenburg, Rainer; Bodenreider, Olivier

2018-01-01

Value sets (VSs) used in electronic clinical quality measures are lists of codes from standard terminologies (“extensional” VSs), whose purpose (“intension”) is not always explicitly stated. We elicited the intension for the 09/01/2014 release of extensional medication value sets by comparison to drug classes from the October 2014 release of RxClass. Value sets matched drug classes if they shared common ingredients, as evidenced by Jaccard similarity score. We elicited the intension of 80 extensional value sets. The average Jaccard similarity was 0.65 for single classes and 0.80 for combination classes, with 34% (27/80) of the value sets having high similarity scores. Manual review by a pharmacist indicated 51% (41/80) of the drug classes selected as the best mapping for a value set matched the intension reflected in that value set name. This approach has the potential for facilitating the development and maintenance of medication value sets. PMID:29295218

CHALLENGES IN SETTING UP QUALITY CONTROL IN DIAGNOSTIC RADIOLOGY FACILITIES IN NIGERIA.

PubMed

Inyang, S O; Egbe, N O; Ekpo, E

2015-01-01

The Nigerian Nuclear Regulatory Authority (NNRA) was established to regulate and control the use of radioactive and radiation emitting sources in Nigeria. Quality control (QC) on diagnostic radiology equipment form part of the fundamental requirements for the authorization of diagnostic radiology facilities in the Country. Some quality control tests (output, exposure linearity and reproducibility) were measured on the x-ray machines in the facilities that took part in the study. Questionnaire was developed to evaluate the frequencies at which QC tests were conducted in the facilities and the challenges in setting up QC. Results show great variation in the values of the QC parameters measured. Inadequate cooperation by facilities management, lack of QC equipment and insufficient staff form the major challenges in setting up QC in the facilities under study. The responses on the frequencies at which QC tests should be conducted did not correspond to the recommended standards; indicating that personnel were not familiar with QC implementation and may require further training on QC.

Developing a set of consensus indicators to support maternity service quality improvement: using Core Outcome Set methodology including a Delphi process.

PubMed

Bunch, K J; Allin, B; Jolly, M; Hardie, T; Knight, M

2018-05-16

To develop a core metric set to monitor the quality of maternity care. Delphi process followed by a face-to-face consensus meeting. English maternity units. Three representative expert panels: service designers, providers and users. Maternity care metrics judged important by participants. Participants were asked to complete a two-phase Delphi process, scoring metrics from existing local maternity dashboards. A consensus meeting discussed the results and re-scored the metrics. In all, 125 distinct metrics across six domains were identified from existing dashboards. Following the consensus meeting, 14 metrics met the inclusion criteria for the final core set: smoking rate at booking; rate of birth without intervention; caesarean section delivery rate in Robson group 1 women; caesarean section delivery rate in Robson group 2 women; caesarean section delivery rate in Robson group 5 women; third- and fourth-degree tear rate among women delivering vaginally; rate of postpartum haemorrhage of ≥1500 ml; rate of successful vaginal birth after a single previous caesarean section; smoking rate at delivery; proportion of babies born at term with an Apgar score <7 at 5 minutes; proportion of babies born at term admitted to the neonatal intensive care unit; proportion of babies readmitted to hospital at <30 days of age; breastfeeding initiation rate; and breastfeeding rate at 6-8 weeks. Core outcome set methodology can be used to incorporate the views of key stakeholders in developing a core metric set to monitor the quality of care in maternity units, thus enabling improvement. Achieving consensus on core metrics for monitoring the quality of maternity care. © 2018 The Authors. BJOG: An International Journal of Obstetrics and Gynaecology published by John Wiley & Sons Ltd on behalf of Royal College of Obstetricians and Gynaecologists.

Coaching and Quality Assistance in Quality Rating Improvement Systems: Approaches Used by TA Providers to Improve Quality in Early Care and Education Programs and Home-Based Settings

ERIC Educational Resources Information Center

Smith, Sheila; Robbins, Taylor; Schneider, Will; Kreader, J. Lee; Ong, Christine

2012-01-01

Quality Rating Improvement Systems (QRISs) commonly offer on-site technical assistance (TA) and coaching to help early care and education settings achieve quality improvements and a higher QRIS rating. In surveys of administrators overseeing statewide QRISs, almost all states reported the use of on-site TA and coaching in both center-based and…

Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit

NASA Astrophysics Data System (ADS)

Lee, Hee-Seung; Tuckerman, Mark E.

2007-04-01

Dynamical properties of liquid water were studied using Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)] ab initio molecular dynamics (AIMD) simulations within the Kohn-Sham (KS) density functional theory employing the Becke-Lee-Yang-Parr exchange-correlation functional for the electronic structure. The KS orbitals were expanded in a discrete variable representation basis set, wherein the complete basis set limit can be easily reached and which, therefore, provides complete convergence of ionic forces. In order to minimize possible nonergodic behavior of the simulated water system in a constant energy (NVE) ensemble, a long equilibration run (30ps) preceded a 60ps long production run. The temperature drift during the entire 60ps trajectory was found to be minimal. The diffusion coefficient [0.055Å2/ps] obtained from the present work for 32 D2O molecules is a factor of 4 smaller than the most up to date experimental value, but significantly larger than those of other recent AIMD studies. Adjusting the experimental result so as to match the finite-sized system used in the present study brings the comparison between theory and experiment to within a factor of 3. More importantly, the system is not observed to become "glassy" as has been reported in previous AIMD studies. The computed infrared spectrum is in good agreement with experimental data, especially in the low frequency regime where the translational and librational motions of water are manifested. The long simulation length also made it possible to perform detailed studies of hydrogen bond dynamics. The relaxation dynamics of hydrogen bonds observed in the present AIMD simulation is slower than those of popular force fields, such as the TIP4P potential, but comparable to that of the TIP5P potential.

Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit.

PubMed

Lee, Hee-Seung; Tuckerman, Mark E

2007-04-28

Dynamical properties of liquid water were studied using Car-Parrinello [Phys. Rev. Lett. 55, 2471 (1985)] ab initio molecular dynamics (AIMD) simulations within the Kohn-Sham (KS) density functional theory employing the Becke-Lee-Yang-Parr exchange-correlation functional for the electronic structure. The KS orbitals were expanded in a discrete variable representation basis set, wherein the complete basis set limit can be easily reached and which, therefore, provides complete convergence of ionic forces. In order to minimize possible nonergodic behavior of the simulated water system in a constant energy (NVE) ensemble, a long equilibration run (30 ps) preceded a 60 ps long production run. The temperature drift during the entire 60 ps trajectory was found to be minimal. The diffusion coefficient [0.055 A2/ps] obtained from the present work for 32 D2O molecules is a factor of 4 smaller than the most up to date experimental value, but significantly larger than those of other recent AIMD studies. Adjusting the experimental result so as to match the finite-sized system used in the present study brings the comparison between theory and experiment to within a factor of 3. More importantly, the system is not observed to become "glassy" as has been reported in previous AIMD studies. The computed infrared spectrum is in good agreement with experimental data, especially in the low frequency regime where the translational and librational motions of water are manifested. The long simulation length also made it possible to perform detailed studies of hydrogen bond dynamics. The relaxation dynamics of hydrogen bonds observed in the present AIMD simulation is slower than those of popular force fields, such as the TIP4P potential, but comparable to that of the TIP5P potential.

The effect of diffuse basis functions on valence bond structural weights

NASA Astrophysics Data System (ADS)

Galbraith, John Morrison; James, Andrew M.; Nemes, Coleen T.

2014-03-01

Structural weights and bond dissociation energies have been determined for H-F, H-X, and F-X molecules (-X = -OH, -NH2, and -CH3) at the valence bond self-consistent field (VBSCF) and breathing orbital valence bond (BOVB) levels of theory with the aug-cc-pVDZ and 6-31++G(d,p) basis sets. At the BOVB level, the aug-cc-pVDZ basis set yields a counterintuitive ordering of ionic structural weights when the initial heavy atom s-type basis functions are included. For H-F, H-OH, and F-X, the ordering follows chemical intuition when these basis functions are not included. These counterintuitive weights are shown to be a result of the diffuse polarisation function on one VB fragment being spatially located, in part, on the other VB fragment. Except in the case of F-CH3, this problem is corrected with the 6-31++G(d,p) basis set. The initial heavy atom s-type functions are shown to make an important contribution to the VB orbitals and bond dissociation energies and, therefore, should not be excluded. It is recommended to not use diffuse basis sets in valence bond calculations unless absolutely necessary. If diffuse basis sets are needed, the 6-31++G(d,p) basis set should be used with caution and the structural weights checked against VBSCF values which have been shown to follow the expected ordering in all cases.

Comparison of Colonoscopy Quality Measures Across Various Practice Settings and the Impact of Performance Scorecards.

PubMed

Inra, Jennifer A; Nayor, Jennifer; Rosenblatt, Margery; Mutinga, Muthoka; Reddy, Sarathchandra I; Syngal, Sapna; Kastrinos, Fay

2017-04-01

Quality performance measures for screening colonoscopy vary among endoscopists. The impact of practice setting is unknown. We aimed to (1) compare screening colonoscopy performance measures among three different US practice settings; (2) evaluate factors associated with adenoma detection; and (3) assess a scorecard intervention on performance metrics. This multi-center prospective study compared patient, endoscopist, and colonoscopy characteristics performed at a tertiary care hospital (TCH), community-based hospital (CBH), and private practice group (PPG). Withdrawal times (WT), cecal intubation, and adenoma detection rates (ADR) were compared by site at baseline and 12 weeks following scorecard distribution. Generalized linear mixed models identified factors associated with adenoma detection. Twenty-eight endoscopists performed colonoscopies on 1987 asymptomatic, average-risk individuals ≥50 years. Endoscopist and patient characteristics were similar across sites. The PPG screened more men (TCH: 42.8%, CBH: 45.0%, PPG: 54.2%; p < 0.0001). Preparation quality varied with good/excellent results in 70.6, 88.3, and 92% of TCH, CBH, and PPG cases, respectively (p < 0.0001). Male ADRs, cecal intubation, and WT exceeded recommended benchmarks despite variable results at each site; female ADRs were <15% at the PPG which screened the fewest females. Performance remained unchanged following scorecard distribution. Adenoma detection was associated with increasing patient age, male gender, WT, adequate preparation, but not practice setting. Each practice performed high-quality screening colonoscopy. Scorecards did not improve performance metrics. Preparation quality varies among practice settings and can be modified to improve adenoma detection.

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Holden, Zachary C.; Richard, Ryan M.; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu

2013-12-28

An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Unlike previous work, our implementation describes the wave function's periodic images using “ChElPG” atomic charges, which are determined by fitting to the QM electrostatic potential evaluated on a real-space grid. This implementation is stable even for large Gaussian basis sets with diffuse exponents, and is thus appropriate when the QM region is described by a correlated wave function. Derivatives of the ChElPG charges with respect tomore » the QM density matrix are a potentially serious bottleneck in this approach, so we introduce a ChElPG algorithm based on atom-centered Lebedev grids. The ChElPG charges thus obtained exhibit good rotational invariance even for sparse grids, enabling significant cost savings. Detailed analysis of the optimal choice of user-selected Ewald parameters, as well as timing breakdowns, is presented.« less

Leadership and priority setting: the perspective of hospital CEOs.

PubMed

Reeleder, David; Goel, Vivek; Singer, Peter A; Martin, Douglas K

2006-11-01

The role of leadership in health care priority setting remains largely unexplored. While the management leadership literature has grown rapidly, the growing literature on priority setting in health care has looked in other directions to improve priority setting practices--to health economics and ethical approaches. Consequently, potential for improvement in hospital priority setting practices may be overlooked. A qualitative study involving interviews with 46 Ontario hospital CEOs was done to describe the role of leadership in priority setting through the perspective of hospital leaders. For the first time, we report a framework of leadership domains including vision, alignment, relationships, values and process to facilitate priority setting practices in health services' organizations. We believe this fledgling framework forms the basis for the sharing of good leadership practices for health reform. It also provides a leadership guide for decision makers to improve the quality of their leadership, and in so doing, we believe, the fairness of their priority setting.

Roadmap to an effective quality improvement and patient safety program implementation in a rural hospital setting.

PubMed

Ingabire, Willy; Reine, Petera M; Hedt-Gauthier, Bethany L; Hirschhorn, Lisa R; Kirk, Catherine M; Nahimana, Evrard; Nepomscene Uwiringiyemungu, Jean; Ndayisaba, Aphrodis; Manzi, Anatole

2015-12-01

Implementation lessons: (1) implementation of an effective quality improvement and patient safety program in a rural hospital setting requires collaboration between hospital leadership, Ministry of Health and other stakeholders. (2) Building Quality Improvement (QI) capacity to develop engaged QI teams supported by mentoring can improve quality and patient safety. Copyright © 2015 Elsevier Inc. All rights reserved.

A practical radial basis function equalizer.

PubMed

Lee, J; Beach, C; Tepedelenlioglu, N

1999-01-01

A radial basis function (RBF) equalizer design process has been developed in which the number of basis function centers used is substantially fewer than conventionally required. The reduction of centers is accomplished in two-steps. First an algorithm is used to select a reduced set of centers that lie close to the decision boundary. Then the centers in this reduced set are grouped, and an average position is chosen to represent each group. Channel order and delay, which are determining factors in setting the initial number of centers, are estimated from regression analysis. In simulation studies, an RBF equalizer with more than 2000-to-1 reduction in centers performed as well as the RBF equalizer without reduction in centers, and better than a conventional linear equalizer.

Setting Up Decision-Making Tools toward a Quality-Oriented Participatory Maize Breeding Program

PubMed Central

Alves, Mara L.; Brites, Cláudia; Paulo, Manuel; Carbas, Bruna; Belo, Maria; Mendes-Moreira, Pedro M. R.; Brites, Carla; Bronze, Maria do Rosário; Gunjača, Jerko; Šatović, Zlatko; Vaz Patto, Maria C.

2017-01-01

Previous studies have reported promising differences in the quality of kernels from farmers' maize populations collected in a Portuguese region known to produce maize-based bread. However, several limitations have been identified in the previous characterizations of those populations, such as a limited set of quality traits accessed and a missing accurate agronomic performance evaluation. The objectives of this study were to perform a more detailed quality characterization of Portuguese farmers' maize populations; to estimate their agronomic performance in a broader range of environments; and to integrate quality, agronomic, and molecular data in the setting up of decision-making tools for the establishment of a quality-oriented participatory maize breeding program. Sixteen farmers' maize populations, together with 10 other maize populations chosen for comparison purposes, were multiplied in a common-garden experiment for quality evaluation. Flour obtained from each population was used to study kernel composition (protein, fat, fiber), flour's pasting behavior, and bioactive compound levels (carotenoids, tocopherols, phenolic compounds). These maize populations were evaluated for grain yield and ear weight in nine locations across Portugal; the populations' adaptability and stability were evaluated using additive main effects and multiplication interaction (AMMI) model analysis. The phenotypic characterization of each population was complemented with a molecular characterization, in which 30 individuals per population were genotyped with 20 microsatellites. Almost all farmers' populations were clustered into the same quality-group characterized by high levels of protein and fiber, low levels of carotenoids, volatile aldehydes, α- and δ-tocopherols, and breakdown viscosity. Within this quality-group, variability on particular quality traits (color and some bioactive compounds) could still be found. Regarding the agronomic performance, farmers' maize populations

Quality Disparities in Child Care for At-Risk Children: Comparing Head Start and Non-Head Start Settings

PubMed Central

Hillemeier, Marianne M.; Morgan, Paul L.; Farkas, George; Maczuga, Steven A.

2012-01-01

The study objectives are to describe child care type and quality experienced by developmentally at-risk children, examine quality differences between Head Start and non-Head Start settings, and identify factors associated with receiving higher-quality child care. Data are analyzed from the Early Childhood Longitudinal Survey, Birth Cohort, a prospective study of a nationally representative sample of US children born in 2001. The sample consisted of 7,500 children who were assessed at 48 months of age. The outcome of interest is child care quality, measured by the Early Childhood Environmental Rating Scale (center care) and the Family Day Care Rating Scale (family day care). Results of descriptive and multivariate regression analyses are presented. Less than one-third of poor children were in Head Start. Child care quality was higher in Head Start centers than other centers, particularly among poor children (4.75 vs. 4.28, p < 0.001), Hispanics (4.90 vs. 4.45, p < 0.001), and whites (4.89 vs. 4.51, p < 0.001). African Americans experienced the lowest quality care in both Head Start and non-Head Start centers. Quality disadvantage was associated with Head Start family care settings, especially for low birthweight children (2.04 in Head Start vs. 3.58 in non-Head Start, p < 0.001). Lower family day care quality was associated with less maternal education and African American and Hispanic ethnicity. Center-based Head Start provides higher quality child care for at-risk children, and expansion of these services will likely facilitate school readiness in these populations. Quality disadvantages in Head Start family day care settings are worrisome and warrant investigation. PMID:22392601

A quality management systems approach for CD4 testing in resource-poor settings.

PubMed

Westerman, Larry E; Kohatsu, Luciana; Ortiz, Astrid; McClain, Bernice; Kaplan, Jonathan; Spira, Thomas; Marston, Barbara; Jani, Ilesh V; Nkengasong, John; Parsons, Linda M

2010-10-01

Quality assurance (QA) is a systematic process to monitor and improve clinical laboratory practices. The fundamental components of a laboratory QA program include providing a functional and safe laboratory environment, trained and competent personnel, maintained equipment, adequate supplies and reagents, testing of appropriate specimens, internal monitoring of quality, accurate reporting, and external quality assessments. These components are necessary to provide accurate and precise CD4 T-cell counts, an essential test to evaluate start of and monitor effectiveness of antiretroviral therapy for HIV-infected patients. In recent years, CD4 testing has expanded dramatically in resource-limited settings. Information on a CD4 QA program as described in this article will provide guidelines not only for clinical laboratory staff but also for managers of programs responsible for supporting CD4 testing. All agencies involved in implementing CD4 testing must understand the needs of the laboratory and provide advocacy, guidance, and financial support to established CD4 testing sites and programs. This article describes and explains the procedures that must be put in place to provide reliable CD4 determinations in a variety of settings.

Development of a core set of quality indicators for paediatric primary care practices in Europe, COSI-PPC-EU.

PubMed

Ewald, Dominik A; Huss, Gottfried; Auras, Silke; Caceres, Juan Ruiz-Canela; Hadjipanayis, Adamos; Geraedts, Max

2018-06-01

Paediatric ambulatory healthcare systems in Europe are, because of historical reasons, diverse and show strikingly different outcomes. All across Europe, the benchmarking of structures, processes and outcomes could reveal opportunities for improving Paediatric Primary Care (PPC). The aim of this study was to develop a set of Quality Indicators (QIs) to assess and monitor PPC in Europe. In a three-step process, we used the available external evidence and European expert consensus in a modified RAND/UCLA Appropriateness Method (RAM) to develop an indicator set. (1) A broad literature and online research of published QI and guidelines yielded an inventory of 1516 QI. (2) A collaborative panel of paediatric senior experts from the European Academy of Paediatrics (EAP) and the European Confederation of Primary Care Paediatricians (ECPCP) from 15 European countries participated in a first consensus process to reduce the initial indicator inventory by eliminating not PPC-focused indicators and duplicates. (3) In a second consensus process, the panel rated the QI regarding validity and feasibility. The final QI set "COSI-PPC-EU" consists of 42 indicators in five categories of PPC: (A) health promotion/prevention/screening (13 QI), (B) acute care (9 QI), (C) chronic care (8 QI), (D) practice management (3 QI) and (E) patient safety (9 QI). COSI-PPC-EU represents a consented set of a limited number of valid quality indicators for the application in paediatric primary care in different healthcare systems throughout Europe. What is Known: • Paediatric ambulatory healthcare systems in Europe are diverse and show strikingly different outcomes. • There are known gaps in quality performance measures of paediatric primary care in Europe. Pre-existing sets of quality indicators are predominantly limited to national populations, specific diseases and hospital care. What is New: • A set of 42 quality indicators for primary paediatric care in Europe was developed in a multi

Development of a Quality of Meals and Meal Service Set of Indicators for Residential Facilities for Elderly.

PubMed

Van Damme, N; Buijck, B; Van Hecke, A; Verhaeghe, S; Goossens, E; Beeckman, D

2016-01-01

To develop a content validated set of indicators to evaluate the quality of meals and meal service in residential facilities for elderly. Inadequate food intake is an important risk factor for malnutrition in residential facilities for elderly. Through better meeting the needs and preferences of residents and optimization of meals and meal service, residents' food intake can improve. No indicators were available which could help to guide strategies to improve the quality of meals and meal service. The indicator set was developed according to the Indicator Development Manual of the Dutch Institute for Health Care Improvement (CBO). The working group consisted of three nurse researchers and one expert in gastrology and had expertise in elderly care, malnutrition, indicator development, and food quality. A preliminary list of potential indicators was compiled using the literature and the working group's expertise. Criteria necessary to measure the indicator in practice were developed for each potential indicator. In a double Delphi procedure, the list of potential indicators and respective criteria were analyzed for content validity, using a multidisciplinary expert panel of 11 experts in elderly meal care. A preliminary list of 20 quality indicators, including 45 criteria, was submitted to the expert panel in a double Delphi procedure. After the second Delphi round, 13 indicators and 25 criteria were accepted as having content validity. The content validity index (CVI) ranged from 0.83 to 1. The indicator set consisted of six structural, four result, and three outcome indicators covering the quality domains food, service and choice, as well as nutritional screening. The criteria measure diverse aspects of meal care which are part of the responsibility of kitchen staff and health care professionals. The 'quality of meals and meal service' set of indicators is a resource to map meal quality in residential facilities for elderly. As soon as feasibility tests in practice

Environmental setting of the upper Illinois River basin and implications for water quality

USGS Publications Warehouse

Arnold, Terri L.; Sullivan, Daniel J.; Harris, Mitchell A.; Fitzpatrick, Faith A.; Scudder, Barbara C.; Ruhl, Peter M.; Hanchar, Dorothea W.; Stewart, Jana S.

1999-01-01

The upper Illinois River Basin (UIRB) is the 10,949 square mile drainage area upstream from Ottawa, Illinois, on the Illinois River. The UIRB is one of 13 studies that began in 1996 as part of the U.S. Geological Survey?s National Water- Quality Assessment program. A compilation of environmental data from Federal, State, and local agencies provides a description of the environmental setting of the UIRB. Environmental data include natural factors such as bedrock geology, physiography and surficial geology, soils, vegetation, climate, and ecoregions; and human factors such as land use, urbanization trends, and population change. Characterization of the environmental setting is useful for understanding the physical, chemical, and biological characteristics of surface and ground water in the UIRB and the possible implications of that environmental setting for water quality. Some of the possible implications identified include depletion of dissolved oxygen because of high concentrations of organic matter in wastewater, increased flooding because of suburbanization, elevated arsenic concentrations in ground water because of weathering of shale bedrock, and decreasing ground-water levels because of heavy pumping of water from the bedrock aquifers.

The Minimum Data Set Prevalence of Restraint Quality Indicator: Does It Reflect Differences in Care?

ERIC Educational Resources Information Center

Schnelle, John F.; Bates-Jensen, Barbara M.; Levy-Storms, Lene; Grbic, Valena; Yoshii, June; Cadogan, Mary; Simmons, Sandra F.

2004-01-01

Purpose: This study investigated whether the use of restraining devices and related measures of care quality are different in nursing homes that score in the upper and lower quartiles on the Minimum Data Set (MDS) "prevalence of restraint" quality indicator, which assesses daily use of restraining devices when residents are out of bed. Design and…

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 48 Federal Acquisition Regulations System 1 2011-10-01 2011-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American Act applies and the acquisition cannot be set aside for small...

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 48 Federal Acquisition Regulations System 1 2013-10-01 2013-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American Act applies and the acquisition cannot be set aside for small...

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 48 Federal Acquisition Regulations System 1 2014-10-01 2014-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American statute applies and the acquisition cannot be set aside for...

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 48 Federal Acquisition Regulations System 1 2012-10-01 2012-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American Act applies and the acquisition cannot be set aside for small...

48 CFR 25.504-4 - Group award basis.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 48 Federal Acquisition Regulations System 1 2010-10-01 2010-10-01 false Group award basis. 25.504... SOCIOECONOMIC PROGRAMS FOREIGN ACQUISITION Evaluating Foreign Offers-Supply Contracts 25.504-4 Group award basis... a group basis. Assume the Buy American Act applies and the acquisition cannot be set aside for small...

Benchmark quality total atomization energies of small polyatomic molecules

NASA Astrophysics Data System (ADS)

Martin, Jan M. L.; Taylor, Peter R.

1997-05-01

Successive coupled-cluster [CCSD(T)] calculations in basis sets of spdf, spdfg, and spdfgh quality, combined with separate Schwartz-type extrapolations A+B/(l+1/2)α of the self-consistent field (SCF) and correlation energies, permit the calculations of molecular total atomization energies (TAEs) with a mean absolute error of as low as 0.12 kcal/mol. For the largest molecule treated, C2H4, we find ∑D0=532.0 kcal/mol, in perfect agreement with experiment. The aug-cc-pV5Z basis set recovers on average about 99% of the valence correlation contribution to the TAE, and essentially the entire SCF contribution.

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

NASA Astrophysics Data System (ADS)

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.

Benchmarking the Quality of Education [Executive Summary

ERIC Educational Resources Information Center

Scheerens, Jaap, Ed.; Hendriks, Maria, Ed.

2004-01-01

The ultimate purpose of education indicators can be described as providing a basis for monitoring the quality of education. Even though the current indicator sets have become quite comprehensive, and there are clear signs of their use in policy-debates, there are still some important aspects in which their impact on educational policy and…

Evaluating quality of patient care communication in integrated care settings: a mixed method approach.

PubMed

Gulmans, J; Vollenbroek-Hutten, M M R; Van Gemert-Pijnen, J E W C; Van Harten, W H

2007-10-01

Owing to the involvement of multiple professionals from various institutions, integrated care settings are prone to suboptimal patient care communication. To assure continuity, communication gaps should be identified for targeted improvement initiatives. However, available assessment methods are often one-sided evaluations not appropriate for integrated care settings. We developed an evaluation approach that takes into account the multiple communication links and evaluation perspectives inherent to these settings. In this study, we describe this approach, using the integrated care setting of Cerebral Palsy as illustration. The approach follows a three-step mixed design in which the results of each step are used to mark out the subsequent step's focus. The first step patient questionnaire aims to identify quality gaps experienced by patients, comparing their expectancies and experiences with respect to patient-professional and inter-professional communication. Resulting gaps form the input of in-depth interviews with a subset of patients to evaluate underlying factors of ineffective communication. Resulting factors form the input of the final step's focus group meetings with professionals to corroborate and complete the findings. By combining methods, the presented approach aims to minimize limitations inherent to the application of single methods. The comprehensiveness of the approach enables its applicability in various integrated care settings. Its sequential design allows for in-depth evaluation of relevant quality gaps. Further research is needed to evaluate the approach's feasibility in practice. In our subsequent study, we present the results of the approach in the integrated care setting of children with Cerebral Palsy in three Dutch care regions.

The Development of a Taxonomy of Desired Personal Qualities for IT Project Team Members and Its Use in an Educational Setting

ERIC Educational Resources Information Center

Jewels, Tony; Ford, Marilyn

2006-01-01

Although much literature exists on desired qualities of team leaders of IT projects and even desired components of the team, there is a paucity of literature on the desired personal qualities of individuals working within team settings. This research set out to empirically investigate the personal qualities which students believe would be…

Guiding Principles for Providing High-Quality Education in Juvenile Justice Secure Care Settings

ERIC Educational Resources Information Center

US Department of Education, 2014

2014-01-01

Providing high-quality education in juvenile justice secure care settings presents unique challenges for the administrators, teachers, and staff who are responsible for the education, rehabilitation, and welfare of youths committed to their care. The United States departments of Education (ED) and Justice (DOJ) recognize that while these…

Think Quality! The Deming Approach Does Work in Libraries.

ERIC Educational Resources Information Center

Mackey, Terry; Mackey, Kitty

1992-01-01

Presents W. Edwards Deming's Total Quality Management method and advocates its adoption in libraries. The 14 points that form the basis of Deming's philosophy are discussed in the context of the library setting. A flow chart of the reference process and user survey questions are included. (MES)

Service Quality: A Main Determinant Factor for Health Information System Success in Low-resource Settings.

PubMed

Tilahun, Binyam; Fritz, Fleur

2015-01-01

With the increasing implementation of different health information systems in developing countries, there is a growing need to measure the main determinants of their success. The results of this evaluation study on the determinants of HIS success in five low resource setting hospitals show that service quality is the main determinant factor for information system success in those kind of settings.

Effect of leucine-to-methionine substitutions on the diffraction quality of histone chaperone SET/TAF-Ibeta/INHAT crystals.

PubMed

Senda, Miki; Muto, Shinsuke; Horikoshi, Masami; Senda, Toshiya

2008-10-01

One of the most frequent problems in crystallization is poor quality of the crystals. In order to overcome this obstacle several methods have been utilized, including amino-acid substitutions of the target protein. Here, an example is presented of crystal-quality improvement by leucine-to-methionine substitutions. A variant protein with three amino-acid substitutions enabled improvement of the crystal quality of the histone chaperone SET/TAF-Ibeta/INHAT when combined with optimization of the cryoconditions. This procedure improved the resolution of the SET/TAF-Ibeta/INHAT crystals from around 5.5 to 2.3 A without changing the crystallization conditions.

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

NASA Astrophysics Data System (ADS)

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.

Benchmark calculations with correlated molecular wavefunctions. XIII. Potential energy curves for He2, Ne2 and Ar2 using correlation consistent basis sets through augmented sextuple zeta

NASA Astrophysics Data System (ADS)

van Mourik, Tanja

1999-02-01

The potential energy curves of the rare gas dimers He2, Ne2, and Ar2 have been computed using correlation consistent basis sets ranging from singly augmented aug-cc-pVDZ sets through triply augmented t-aug-cc-pV6Z sets, with the augmented sextuple basis sets being reported herein. Several methods for including electron correlation were investigated, namely Moller-Plesset perturbation theory (MP2, MP3 and MP4) and coupled cluster theory [CCSD and CCSD(T)]. For He2CCSD(T)/d-aug-cc-pV6Z calculations yield a well depth of 7.35cm-1 (10.58K), with an estimated complete basis set (CBS) limit of 7.40cm-1 (10.65K). The latter is smaller than the 'exact' well depth (Aziz, R. A., Janzen, A. R., and Moldover, M. R., 1995, Phys. Rev. Lett., 74, 1586) by about 0.2cm-1 (0.35K). The Ne well depth, computed with the CCSD(T)/d-aug-cc-pV6Z method, is 28.31cm-1 and the estimated CBS limit is 28.4cm-1, approximately 1cm-1 smaller than the empirical potential of Aziz, R. A., and Slaman, M., J., 1989, Chem. Phys., 130, 187. Inclusion of core and core-valence correlation effects has a negligible effect on the Ne well depth, decreasing it by only 0.04cm-1. For Ar2, CCSD(T)/ d-aug-cc-pV6Z calculations yield a well depth of 96.2cm-1. The corresponding HFDID potential of Aziz, R. A., 1993, J. chem. Phys., 99, 4518 predicts of D of 99.7cm-1. Inclusion of core and core-valence effects in Ar increases the well depth and decreases the discrepancy by approximately 1cm-1.

Health-related quality of life of irritable bowel syndrome patients in different cultural settings.

PubMed

Faresjö, Ashild; Anastasiou, Foteini; Lionis, Christos; Johansson, Saga; Wallander, Mari-Ann; Faresjö, Tomas

2006-03-27

Persons with Irritable bowel syndrome (IBS) are seriously affected in their everyday life. The effect across different cultural settings of IBS on their quality of life has been little studied. The aim was to compare health-related quality of life (HRQOL) of individuals suffering from IBS in two different cultural settings; Crete, Greece and Linköping, Sweden. This study is a sex and age-matched case-control study, with n = 30 Cretan IBS cases and n = 90 Swedish IBS cases and a Swedish control group (n = 300) randomly selected from the general population. Health-related quality of life, measured by SF-36 and demographics, life style indicators and co-morbidity, was measured. Cretan IBS cases reported lower HRQOL on most dimensions of SF-36 in comparison to the Swedish IBS cases. Significant differences were found for the dimensions mental health (p < 0.0001) and general health (p = 0.05) even after adjustments for educational level and co-morbidity. Women from Crete with IBS scored especially low on the dimensions general health (p = 0.009) and mental health (p < 0.0001) in comparison with Swedish women with IBS. The IBS cases, from both sites, reported significantly lower scores on all HRQOL dimensions in comparison with the Swedish control group. The results from this study tentatively support that the claim that similar individuals having the same disease, e.g. IBS, but living in different cultural environments could perceive their disease differently and that the disease might affect their everyday life and quality of life in a different way. The Cretan population, and especially women, are more seriously affected mentally by their disease than Swedish IBS cases. Coping with IBS in everyday life might be more problematic in the Cretan environment than in the Swedish setting.

Health-related quality of life of irritable bowel syndrome patients in different cultural settings

PubMed Central

Faresjö, Åshild; Anastasiou, Foteini; Lionis, Christos; Johansson, Saga; Wallander, Mari-Ann; Faresjö, Tomas

2006-01-01

Background Persons with Irritable bowel syndrome (IBS) are seriously affected in their everyday life. The effect across different cultural settings of IBS on their quality of life has been little studied. The aim was to compare health-related quality of life (HRQOL) of individuals suffering from IBS in two different cultural settings; Crete, Greece and Linköping, Sweden. Methods This study is a sex and age-matched case-control study, with n = 30 Cretan IBS cases and n = 90 Swedish IBS cases and a Swedish control group (n = 300) randomly selected from the general population. Health-related quality of life, measured by SF-36 and demographics, life style indicators and co-morbidity, was measured. Results Cretan IBS cases reported lower HRQOL on most dimensions of SF-36 in comparison to the Swedish IBS cases. Significant differences were found for the dimensions mental health (p < 0.0001) and general health (p = 0.05) even after adjustments for educational level and co-morbidity. Women from Crete with IBS scored especially low on the dimensions general health (p = 0.009) and mental health (p < 0.0001) in comparison with Swedish women with IBS. The IBS cases, from both sites, reported significantly lower scores on all HRQOL dimensions in comparison with the Swedish control group. Conclusion The results from this study tentatively support that the claim that similar individuals having the same disease, e.g. IBS, but living in different cultural environments could perceive their disease differently and that the disease might affect their everyday life and quality of life in a different way. The Cretan population, and especially women, are more seriously affected mentally by their disease than Swedish IBS cases. Coping with IBS in everyday life might be more problematic in the Cretan environment than in the Swedish setting. PMID:16566821

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

NASA Astrophysics Data System (ADS)

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

2007-12-01

chemical transport model, PMCAMx. Atmospheric Environment 41, 2594-2611. Carter, W.P.L., 2000. Programs and Files Implementing the SAPRC-99 Mechanism and its Associates Emissions Processing Procedures for Models-3 and Other Regional Models. January 31, 2000. http://pah.cert.ucr.edu/~carter/SAPRC99.htm. Environ, 2006. User's guide to the comprehensive air quality model with extensions (CAMx). Version 4.30. Report prepared by ENVIRON International Corporation, Novato, CA. Lane, T.E.; Donahue, N. M.; Pandis, S. N. 2007. Simulating Secondary Organic Aerosol Formation using the Votality Basis-Set Approach in a Chemical Transport Model, in preperation. CAM (Comision Ambiental Metropolitana) 2006: Inventario de Emisiones 2004 de la Zona Metropolitana del Valle de Mexico, Mexico. 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.

Quality measures in applications of image restoration.

PubMed

Kriete, A; Naim, M; Schafer, L

2001-01-01

We describe a new method for the estimation of image quality in image restoration applications. We demonstrate this technique on a simulated data set of fluorescent beads, in comparison with restoration by three different deconvolution methods. Both the number of iterations and a regularisation factor are varied to enforce changes in the resulting image quality. First, the data sets are directly compared by an accuracy measure. These values serve to validate the image quality descriptor, which is developed on the basis of optical information theory. This most general measure takes into account the spectral energies and the noise, weighted in a logarithmic fashion. It is demonstrated that this method is particularly helpful as a user-oriented method to control the output of iterative image restorations and to eliminate the guesswork in choosing a suitable number of iterations.

Relationship between soybean yield/quality and soil quality in a major soybean-producing area based on a 2D-QSAR model

NASA Astrophysics Data System (ADS)

Gao, Ming; Li, Shiwei

2017-05-01

Based on experimental data of the soybean yield and quality from 30 sampling points, a quantitative structure-activity relationship model (2D-QSAR) was established using the soil quality (elements, pH, organic matter content and cation exchange capacity) as independent variables and soybean yield or quality as the dependent variable, with SPSS software. During the modeling, the full data set (30 and 14 compounds) was divided into a training set (24 and 11 compounds) for model generation and a test set (6 and 3 compounds) for model validation. The R2 values of the resulting models and data were 0.826 and 0.808 for soybean yield and quality, respectively, and all regression coefficients were significant (P < 0.05). The correlation coefficient R2pred of observed values and predicted values of the soybean yield and soybean quality in the test set were 0.961 and 0.956, respectively, indicating that the models had a good predictive ability. Moreover, the Mo, Se, K, N and organic matter contents and the cation exchange capacity of soil had a positive effect on soybean production, and the B, Mo, Se, K and N contents and cation exchange coefficient had a positive effect on soybean quality. The results are instructive for enhancing soils to improve the yield and quality of soybean, and this method can also be used to study other crops or regions, providing a theoretical basis to improving the yield and quality of crops.

Multisource Feedback in the Ambulatory Setting

PubMed Central

Warm, Eric J.; Schauer, Daniel; Revis, Brian; Boex, James R.

2010-01-01

Background The Accreditation Council for Graduate Medical Education has mandated multisource feedback (MSF) in the ambulatory setting for internal medicine residents. Few published reports demonstrate actual MSF results for a residency class, and fewer still include clinical quality measures and knowledge-based testing performance in the data set. Methods Residents participating in a year-long group practice experience called the “long-block” received MSF that included self, peer, staff, attending physician, and patient evaluations, as well as concomitant clinical quality data and knowledge-based testing scores. Residents were given a rank for each data point compared with peers in the class, and these data were reviewed with the chief resident and program director over the course of the long-block. Results Multisource feedback identified residents who performed well on most measures compared with their peers (10%), residents who performed poorly on most measures compared with their peers (10%), and residents who performed well on some measures and poorly on others (80%). Each high-, intermediate-, and low-performing resident had a least one aspect of the MSF that was significantly lower than the other, and this served as the basis of formative feedback during the long-block. Conclusion Use of multi-source feedback in the ambulatory setting can identify high-, intermediate-, and low-performing residents and suggest specific formative feedback for each. More research needs to be done on the effect of such feedback, as well as the relationships between each of the components in the MSF data set. PMID:21975632

ISO9000 and the quality management system in the digital hospital.

PubMed

Liu, Yalan; Yao, Bin; Zhang, Zigang

2002-01-01

ISO9000 quality management system (ISO9000QMS) emphasize on the customer-oriented, managers' leadership and all staff's joining, adopt the process method and system management, spread the taking facts as a basis to make decision and improve consistently, and establish win-win relation with the suppliers. So, the digital hospital can adopt the ISO9000QMS. In order to establish the ISO9000QMS, the digital hospital should: (1) Design integrally, including analyzing the operation procedure, clarifying the job duties, setting up the spreading team and setting the quality policy and objectives: (2) Learning the ISO9000 quality standards; (3) Drawing up the documents, including the quality manual, program files and operation guiding files; (4) Training according the documents; (5) Executing the quality standard, including the service quality auditing, quality record auditing and quality system auditing; (6) Improving continually. With the establishment of ISO900QMS, the digital hospital can appraise more accurately, analyze quality matters statistically and avoid the interference of artificial factors.

Electronic Structure and Bonding in Transition Metal Inorganic and Organometallic Complexes: New Basis Sets, Linear Semibridging Carbonyls and Thiocarbonyls, and Oxidative Addition of Molecular Hydrogen to Square - Iridium Complexes.

NASA Astrophysics Data System (ADS)

Sargent, Andrew Landman

Approximate molecular orbital and ab initio quantum chemical techniques are used to investigate the electronic structure, bonding and reactivity of several transition metal inorganic and organometallic complexes. Modest-sized basis sets are developed for the second-row transition metal atoms and are designed for use in geometry optimizations of inorganic and organometallic complexes incorporating these atoms. The basis sets produce optimized equilibrium geometries which are slightly better than those produced with standard 3-21G basis sets, and which are significantly better than those produced with effective core potential basis sets. Linear semibridging carbonyl ligands in heterobimetallic complexes which contain a coordinatively unsaturated late transition metal center are found to accept electron density from, rather than donate electron density to, these centers. Only when the secondary metal center is a coordinatively unsaturated early transition metal center does the semibridging ligand donate electron density to this center. Large holes in the d shell around the metal center are more prominent and prevalent in early than in late transition metal centers, and the importance of filling in these holes outweighs the importance of mitigating the charge imbalance due to the dative metal-metal interaction. Semibridging thiocarbonyl ligands are more effective donors of electron density than the carbonyl ligands since the occupied donor orbitals of pi symmetry are higher in energy. The stereoselectivity of H_2 addition to d^8 square-planar transition metal complexes is controlled by the interactions between the ligands in the plane of addition and the concentrations of electronic charge around the metal center as the complex evolves from a four-coordinate to a six-coordinate species. Electron -withdrawing ligands help stabilize the five-coordinate species while strong electron donor ligands contribute only to the destabilizing repulsive interactions. The relative

42 CFR 457.700 - Basis, scope, and applicability.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Strategic Planning, Reporting, and Evaluation § 457.700 Basis, scope, and applicability. (a) Statutory basis... strategic planning, reports, and program budgets; and (2) Section 2108 of the Act, which sets forth... strategic planning, monitoring, reporting and evaluation under title XXI. (c) Applicability. The...

42 CFR 457.700 - Basis, scope, and applicability.

Code of Federal Regulations, 2011 CFR

2011-10-01

... Strategic Planning, Reporting, and Evaluation § 457.700 Basis, scope, and applicability. (a) Statutory basis... strategic planning, reports, and program budgets; and (2) Section 2108 of the Act, which sets forth... strategic planning, monitoring, reporting and evaluation under title XXI. (c) Applicability. The...

A new approach to the identification of Landscape Quality Objectives (LQOs) as a set of indicators.

PubMed

Sowińska-Świerkosz, Barbara Natalia; Chmielewski, Tadeusz J

2016-12-15

The objective of the paper is threefold: (1) to introduce Landscape Quality Objectives (LQOs) as a set of indicators; (2) to present a method of linking social and expert opinion in the process of the formulation of landscape indicators; and (3) to present a methodological framework for the identification of LQOs. The implementation of these goals adopted a six-stage procedure based on the use of landscape units: (1) GIS analysis; (2) classification; (3) social survey; (4) expert value judgement; (5) quality assessment; and (6) guidelines formulation. The essence of the research was the presentation of features that determine landscape quality according to public opinion as a set of indicators. The results showed that 80 such indicators were identified, of both a qualitative (49) and a quantitative character (31). Among the analysed units, 60% (18 objects) featured socially expected (and confirmed by experts) levels of landscape quality, and 20% (6 objects) required overall quality improvement in terms of both public and expert opinion. The adopted procedure provides a new tool for integrating social responsibility into environmental management. The advantage of the presented method is the possibility of its application in the territories of various European countries. It is flexible enough to be based on cartographic studies, landscape research methods, and environmental quality standards existing in a given country. Copyright © 2016 Elsevier Ltd. All rights reserved.

Economic communication model set

NASA Astrophysics Data System (ADS)

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.

Leisure activities, friendships, and quality of life of persons with intellectual disability: foster homes vs community residential settings.

PubMed

Duvdevany, Ilana; Arar, Efrat

2004-12-01

Living in the community does not, in itself, guarantee social integration and inclusion for persons with intellectual disability. Friendships and leisure participation can indicate the beginning of such a process and their impact on quality of life. The present study investigated the quality of life, friendships and leisure activities of persons with intellectual disability who live in community settings or in foster families. Three hypotheses were examined: 1. Persons with intellectual disability who live in foster families have more friends than do those who live in community residential settings. 2. Persons with intellectual disability who live in community residential settings participate in more leisure activities than those who live in foster families. 3. The more friendships and leisure activities in which one is involved, the higher the quality of one's life. The sample consisted of 85 adults with intellectual disability, ranging in age from 18 to 55 years. Forty-five live in community residential settings and 40 live in foster families in Israel. Five questionnaires were used: 1) a demographic questionnaire; 2) Quality of Life Questionnaire, 1990); 3) the Revised UCLA Loneliness Scale; 4) Social Relationships List; and 5) Leisure Activities List. The main findings show no significant differences between the two groups in the number of friendships or feelings of loneliness. Foster residents were more involved and more independent in their leisure activities than were those who live in community residences. An association between friendships, leisure activities and quality of life was partly confirmed. The need for intervention programs and leisure education programs is discussed.

Field data analysis of boar semen quality.

PubMed

Broekhuijse, M L W J; Feitsma, H; Gadella, B M

2011-09-01

This contribution provides an overview of approaches to correlate sow fertility data with boar semen quality characteristics. Large data sets of fertility data and ejaculate data are more suitable to analyse effects of semen quality characteristics on field fertility. Variation in fertility in sows is large. The effect of semen factors is relatively small and therefore impossible to find in smaller data sets. Large data sets allow for statistical corrections on both sow- and boar-related parameters. Remaining sow fertility variation can then be assigned to semen quality parameters, which is of huge interest to AI (artificial insemination) companies. Previous studies of Varkens KI Nederland to find the contribution to field fertility of (i) the number of sperm cells in an insemination dose, (ii) the sperm motility and morphological defects and (iii) the age of semen at the moment of insemination are discussed in context of the possibility to apply such knowledge to select boars on the basis of their sperm parameters for AI purposes. © 2011 Blackwell Verlag GmbH.

An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H₂O) m, m=2-6, 8, 11, 16 and 17

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miliordos, Evangelos; Xantheas, Sotiris S.

2015-06-21

We report MP2 and CCSD(T) binding energies with basis sets up to pentuple zeta quality for the m = 2-6, 8 clusters. Or best CCSD(T)/CBS estimates are -4.99 kcal/mol (dimer), -15.77 kcal/mol (trimer), -27.39 kcal/mol (tetramer), -35.9 ± 0.3 kcal/mol (pentamer), -46.2 ± 0.3 kcal/mol (prism hexamer), -45.9 ± 0.3 kcal/mol (cage hexamer), -45.4 ± 0.3 kcal/mol (book hexamer), -44.3 ± 0.3 kcal/mol (ring hexamer), -73.0 ± 0.5 kcal/mol (D 2d octamer) and -72.9 ± 0.5 kcal/mol (S4 octamer). We have found that the percentage of both the uncorrected (dimer) and BSSE-corrected (dimer CP e) binding energies recovered with respectmore » to the CBS limit falls into a narrow range for each basis set for all clusters and in addition this range was found to decrease upon increasing the basis set. Relatively accurate estimates (within < 0.5%) of the CBS limits can be obtained when using the “ 2/3, 1/3” (for the AVDZ set) or the “½ , ½” (for the AVTZ, AVQZ and AV5Z sets) mixing ratio between dimer e and dimer CPe. Based on those findings we propose an accurate and efficient computational protocol that can be used to estimate accurate binding energies of clusters at the MP2 (for up to 100 molecules) and CCSD(T) (for up to 30 molecules) levels of theory. This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multi program national laboratory operated for DOE by Battelle. This research also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. AC02-05CH11231.« less

47 CFR 4.1 - Scope, basis and purpose.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 47 Telecommunication 1 2012-10-01 2012-10-01 false Scope, basis and purpose. 4.1 Section 4.1 Telecommunication FEDERAL COMMUNICATIONS COMMISSION GENERAL DISRUPTIONS TO COMMUNICATIONS General § 4.1 Scope, basis and purpose. In this part, the Federal Communications Commission is setting forth requirements...

47 CFR 4.1 - Scope, basis and purpose.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 47 Telecommunication 1 2010-10-01 2010-10-01 false Scope, basis and purpose. 4.1 Section 4.1 Telecommunication FEDERAL COMMUNICATIONS COMMISSION GENERAL DISRUPTIONS TO COMMUNICATIONS General § 4.1 Scope, basis and purpose. In this part, the Federal Communications Commission is setting forth requirements...

Conducting Field Research in a Primary School Setting: Methodological Considerations for Maximizing Response Rates, Data Quality and Quantity

ERIC Educational Resources Information Center

Trapp, Georgina; Giles-Corti, Billie; Martin, Karen; Timperio, Anna; Villanueva, Karen

2012-01-01

Background: Schools are an ideal setting in which to involve children in research. Yet for investigators wishing to work in these settings, there are few method papers providing insights into working efficiently in this setting. Objective: The aim of this paper is to describe the five strategies used to increase response rates, data quality and…

American pain society recommendations for improving the quality of acute and cancer pain management: American Pain Society Quality of Care Task Force.

PubMed

Gordon, Debra B; Dahl, June L; Miaskowski, Christine; McCarberg, Bill; Todd, Knox H; Paice, Judith A; Lipman, Arthur G; Bookbinder, Marilyn; Sanders, Steve H; Turk, Dennis C; Carr, Daniel B

2005-07-25

The American Pain Society (APS) set out to revise and expand its 1995 Quality Improvement Guidelines for the Treatment of Acute Pain and Cancer Pain and to facilitate improvements in the quality of pain management in all care settings. Eleven multidisciplinary members of the APS with expertise in quality improvement or measurement participated in the update. Five experts from organizations that focus on health care quality reviewed the final recommendations. MEDLINE and Cumulative Index to Nursing and Allied Health Literature databases were searched (1994-2004) to identify articles on pain quality measurement and quality improvement published after the development of the 1995 guidelines. The APS task force revised and expanded recommendations on the basis of the systematic review of published studies. The more than 3000 members of the APS were invited to provide input, and the 5 experts provided additional comments. The task force synthesized reviewers' comments into the final set of recommendations. The recommendations specify that all care settings formulate structured, multilevel systems approaches (sensitive to the type of pain, population served, and setting of care) that ensure prompt recognition and treatment of pain, involvement of patients and families in the pain management plan, improved treatment patterns, regular reassessment and adjustment of the pain management plan as needed, and measurement of processes and outcomes of pain management. Efforts to improve the quality of pain management must move beyond assessment and communication of pain to implementation and evaluation of improvements in pain treatment that are timely, safe, evidence based, and multimodal.

Importance of Leadership Style towards Quality of Care Measures in Healthcare Settings: A Systematic Review.

PubMed

Sfantou, Danae F; Laliotis, Aggelos; Patelarou, Athina E; Sifaki-Pistolla, Dimitra; Matalliotakis, Michail; Patelarou, Evridiki

2017-10-14

Effective leadership of healthcare professionals is critical for strengthening quality and integration of care. This study aimed to assess whether there exist an association between different leadership styles and healthcare quality measures. The search was performed in the Medline (National Library of Medicine, PubMed interface) and EMBASE databases for the time period 2004-2015. The research question that guided this review was posed as: "Is there any relationship between leadership style in healthcare settings and quality of care?" Eighteen articles were found relevant to our research question. Leadership styles were found to be strongly correlated with quality care and associated measures. Leadership was considered a core element for a well-coordinated and integrated provision of care, both from the patients and healthcare professionals.

Indicators for the automated analysis of drug prescribing quality.

PubMed

Coste, J; Séné, B; Milstein, C; Bouée, S; Venot, A

1998-01-01

Irrational and inconsistent drug prescription has considerable impact on morbidity, mortality, health service utilization, and community burden. However, few studies have addressed the methodology of processing the information contained in these drug orders used to study the quality of drug prescriptions and prescriber behavior. We present a comprehensive set of quantitative indicators for the quality of drug prescriptions which can be derived from a drug order. These indicators were constructed using explicit a priori criteria which were previously validated on the basis of scientific data. Automatic computation is straightforward, using a relational database system, such that large sets of prescriptions can be processed with minimal human effort. We illustrate the feasibility and value of this approach by using a large set of 23,000 prescriptions for several diseases, selected from a nationally representative prescriptions database. Our study may result in direct and wide applications in the epidemiology of medical practice and in quality control procedures.

Comparison of localized basis and plane-wave basis for density-functional calculations of organic molecules on metals

NASA Astrophysics Data System (ADS)

Lee, Kyuho; Yu, Jaejun; Morikawa, Yoshitada

2007-01-01

Localized pseudoatomic orbitals (PAOs) are mainly optimized and tested for the strong chemical bonds within molecules and solids with their proven accuracy and efficiency, but are prone to significant basis set superposition error (BSSE) for weakly interacting systems. Here we test the accuracy of PAO basis in comparison with the BSSE-free plane-wave basis for the physisorption of pentacene molecule on Au (001) by calculating the binding energy, adsorption height, and energy level alignment. We show that both the large cutoff radius for localized PAOs and the counter-poise correction for BSSE are necessary to obtain well-converged physical properties. Thereby obtained results are as accurate as the plane-wave basis results. The comparison with experiment is given as well.

Decomposing cross-country differences in quality adjusted life expectancy: the impact of value sets.

PubMed

Heijink, Richard; van Baal, Pieter; Oppe, Mark; Koolman, Xander; Westert, Gert

2011-06-23

The validity, reliability and cross-country comparability of summary measures of population health (SMPH) have been persistently debated. In this debate, the measurement and valuation of nonfatal health outcomes have been defined as key issues. Our goal was to quantify and decompose international differences in health expectancy based on health-related quality of life (HRQoL). We focused on the impact of value set choice on cross-country variation. We calculated Quality Adjusted Life Expectancy (QALE) at age 20 for 15 countries in which EQ-5D population surveys had been conducted. We applied the Sullivan approach to combine the EQ-5D based HRQoL data with life tables from the Human Mortality Database. Mean HRQoL by country-gender-age was estimated using a parametric model. We used nonparametric bootstrap techniques to compute confidence intervals. QALE was then compared across the six country-specific time trade-off value sets that were available. Finally, three counterfactual estimates were generated in order to assess the contribution of mortality, health states and health-state values to cross-country differences in QALE. QALE at age 20 ranged from 33 years in Armenia to almost 61 years in Japan, using the UK value set. The value sets of the other five countries generated different estimates, up to seven years higher. The relative impact of choosing a different value set differed across country-gender strata between 2% and 20%. In 50% of the country-gender strata the ranking changed by two or more positions across value sets. The decomposition demonstrated a varying impact of health states, health-state values, and mortality on QALE differences across countries. The choice of the value set in SMPH may seriously affect cross-country comparisons of health expectancy, even across populations of similar levels of wealth and education. In our opinion, it is essential to get more insight into the drivers of differences in health-state values across populations. This

Priority setting in practice: participants opinions on vertical and horizontal priority setting for reallocation.

PubMed

Waldau, Susanne; Lindholm, Lars; Wiechel, Anna Helena

2010-08-01

In the Västerbotten County Council in Sweden a priority setting process was undertaken to reallocate existing resources for funding of new methods and activities. Resources were created by limiting low priority services. A procedure for priority setting was constructed and fully tested by engaging the entire organisation. The procedure included priority setting within and between departments and political decision making. Participants' views and experiences were collected as a basis for future improvement of the process. Results indicate that participants appreciated the overall approach and methodology and wished to engage in their improvement. Among the improvement proposals is prolongation of the process in order to improve the knowledge base quality. The procedure for identification of new items for funding also needs to be revised. The priority setting process was considered an overall success because it fulfilled its political goals. Factors considered crucial for success are a wish among managers for an economic strategy that addresses existing internal resource allocation; process management characterized by goal orientation and clear leadership; an elaborate communications strategy integrated early in the process and its management; political unity in support of the procedure, and a strong political commitment throughout the process. Generalizability has already been demonstrated by several health care organisations that performed processes founded on this working model. Copyright 2010 Elsevier Ireland Ltd. All rights reserved.

[Nutrition in older persons. Basis for functionality and quality of life].

PubMed

Bauer, J M

2011-08-01

With increasing age alterations of metabolism, appetite regulation, and body composition have been observed. As a consequence the risk of malnutrition is much higher in older than in younger persons. Though the highest prevalence rates have been described for the hospital and rehabilitation setting, most older persons with overt malnutrition are found in the community. Here persons with chronic comorbidity and low functionality show the highest risk. Routine screening for malnutrition is therefore indicated in older persons. For the successful treatment of malnutrition it is important to consider also medical and social etiologic factors before starting nutritional therapy. With regard to the preservation of muscle mass and muscle strength, adequate protein intake deserves careful consideration. Besides the implementation of regular snacks between meals, temporary application of oral supplements which are high in energy and protein is indicated. Especially during and after hospital stays, the beneficial interaction between nutrition and exercise has to be considered with regard to functionality and quality of life in older persons.

Fast Electron Correlation Methods for Molecular Clusters without Basis Set Superposition Errors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kamiya, Muneaki; Hirata, So; Valiev, Marat

2008-02-19

Two critical extensions to our fast, accurate, and easy-to-implement binary or ternary interaction method for weakly-interacting molecular clusters [Hirata et al. Mol. Phys. 103, 2255 (2005)] have been proposed, implemented, and applied to water hexamers, hydrogen fluoride chains and rings, and neutral and zwitterionic glycine–water clusters with an excellent result for an initial performance assessment. Our original method included up to two- or three-body Coulomb, exchange, and correlation energies exactly and higher-order Coulomb energies in the dipole–dipole approximation. In this work, the dipole moments are replaced by atom-centered point charges determined so that they reproduce the electrostatic potentials of themore » cluster subunits as closely as possible and also self-consistently with one another in the cluster environment. They have been shown to lead to dramatic improvement in the description of short-range electrostatic potentials not only of large, charge-separated subunits like zwitterionic glycine but also of small subunits. Furthermore, basis set superposition errors (BSSE) known to plague direct evaluation of weak interactions have been eliminated by com-bining the Valiron–Mayer function counterpoise (VMFC) correction with our binary or ternary interaction method in an economical fashion (quadratic scaling n2 with respect to the number of subunits n when n is small and linear scaling when n is large). A new variant of VMFC has also been proposed in which three-body and all higher-order Coulomb effects on BSSE are estimated approximately. The BSSE-corrected ternary interaction method with atom-centered point charges reproduces the VMFC-corrected results of conventional electron correlation calculations within 0.1 kcal/mol. The proposed method is significantly more accurate and also efficient than conventional correlation methods uncorrected of BSSE.« less

Understanding the barriers to setting up a healthcare quality improvement process in resource-limited settings: a situational analysis at the Medical Department of Kamuzu Central Hospital in Lilongwe, Malawi.

PubMed

Agyeman-Duah, Josephine Nana Afrakoma; Theurer, Antje; Munthali, Charles; Alide, Noor; Neuhann, Florian

2014-01-02

Knowledge regarding the best approaches to improving the quality of healthcare and their implementation is lacking in many resource-limited settings. The Medical Department of Kamuzu Central Hospital in Malawi set out to improve the quality of care provided to its patients and establish itself as a recognized centre in teaching, operations research and supervision of district hospitals. Efforts in the past to achieve these objectives were short-lived, and largely unsuccessful. Against this background, a situational analysis was performed to aid the Medical Department to define and prioritize its quality improvement activities. A mix of quantitative and qualitative methods was applied using checklists for observed practice, review of registers, key informant interviews and structured patient interviews. The mixed methods comprised triangulation by including the perspectives of the clients, healthcare providers from within and outside the department, and the field researcher's perspectives by means of document review and participatory observation. Human resource shortages, staff attitudes and shortage of equipment were identified as major constraints to patient care, and the running of the Medical Department. Processes, including documentation in registers and files and communication within and across cadres of staff were also found to be insufficient and thus undermining the effort of staff and management in establishing a sustained high quality culture. Depending on their past experience and knowledge, the stakeholder interviewees revealed different perspectives and expectations of quality healthcare and the intended quality improvement process. Establishing a quality improvement process in resource-limited settings is an enormous task, considering the host of challenges that these facilities face. The steps towards changing the status quo for improved quality care require critical self-assessment, the willingness to change as well as determined commitment and

Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods.

PubMed

Andrade, Xavier; Aspuru-Guzik, Alán

2013-10-08

We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data parallelism available in the DFT approach; this is applied to the different procedures required for a real-space DFT calculation. We present results for current-generation GPUs from AMD and Nvidia, which show that our scheme, implemented in the free code Octopus, can reach a sustained performance of up to 90 GFlops for a single GPU, representing a significant speed-up when compared to the CPU version of the code. Moreover, for some systems, our implementation can outperform a GPU Gaussian basis set code, showing that the real-space approach is a competitive alternative for DFT simulations on GPUs.

Novel Primer Sets for Next Generation Sequencing-Based Analyses of Water Quality

PubMed Central

Lee, Elvina; Khurana, Maninder S.; Whiteley, Andrew S.; Monis, Paul T.; Bath, Andrew; Gordon, Cameron; Ryan, Una M.; Paparini, Andrea

2017-01-01

Next generation sequencing (NGS) has rapidly become an invaluable tool for the detection, identification and relative quantification of environmental microorganisms. Here, we demonstrate two new 16S rDNA primer sets, which are compatible with NGS approaches and are primarily for use in water quality studies. Compared to 16S rRNA gene based universal primers, in silico and experimental analyses demonstrated that the new primers showed increased specificity for the Cyanobacteria and Proteobacteria phyla, allowing increased sensitivity for the detection, identification and relative quantification of toxic bloom-forming microalgae, microbial water quality bioindicators and common pathogens. Significantly, Cyanobacterial and Proteobacterial sequences accounted for ca. 95% of all sequences obtained within NGS runs (when compared to ca. 50% with standard universal NGS primers), providing higher sensitivity and greater phylogenetic resolution of key water quality microbial groups. The increased selectivity of the new primers allow the parallel sequencing of more samples through reduced sequence retrieval levels required to detect target groups, potentially reducing NGS costs by 50% but still guaranteeing optimal coverage and species discrimination. PMID:28118368

Confidence Bounds and Power for the Reliability of Observational Measures on the Quality of a Social Setting

ERIC Educational Resources Information Center

Shin, Yongyun; Raudenbush, Stephen W.

2012-01-01

Social scientists are frequently interested in assessing the qualities of social settings such as classrooms, schools, neighborhoods, or day care centers. The most common procedure requires observers to rate social interactions within these settings on multiple items and then to combine the item responses to obtain a summary measure of setting…

Teams versus Bureaucracies: Personnel Policy, Wage-Setting, and Teacher Quality in Traditional Public, Charter, and Private Schools

ERIC Educational Resources Information Center

Podgursky, Michael

2006-01-01

This paper examines reasons why personnel policy and wage setting differ between traditional public, private, and charter schools and the effects of these policies on academic measures of teacher quality. Survey and administrative data suggest that the regulatory freedom, small size of wage-setting units, and a competitive market environment make…

Quality evaluation of value sets from cancer study common data elements using the UMLS semantic groups

PubMed Central

Solbrig, Harold R; Chute, Christopher G

2012-01-01

Objective The objective of this study is to develop an approach to evaluate the quality of terminological annotations on the value set (ie, enumerated value domain) components of the common data elements (CDEs) in the context of clinical research using both unified medical language system (UMLS) semantic types and groups. Materials and methods The CDEs of the National Cancer Institute (NCI) Cancer Data Standards Repository, the NCI Thesaurus (NCIt) concepts and the UMLS semantic network were integrated using a semantic web-based framework for a SPARQL-enabled evaluation. First, the set of CDE-permissible values with corresponding meanings in external controlled terminologies were isolated. The corresponding value meanings were then evaluated against their NCI- or UMLS-generated semantic network mapping to determine whether all of the meanings fell within the same semantic group. Results Of the enumerated CDEs in the Cancer Data Standards Repository, 3093 (26.2%) had elements drawn from more than one UMLS semantic group. A random sample (n=100) of this set of elements indicated that 17% of them were likely to have been misclassified. Discussion The use of existing semantic web tools can support a high-throughput mechanism for evaluating the quality of large CDE collections. This study demonstrates that the involvement of multiple semantic groups in an enumerated value domain of a CDE is an effective anchor to trigger an auditing point for quality evaluation activities. Conclusion This approach produces a useful quality assurance mechanism for a clinical study CDE repository. PMID:22511016

A Question of Community: Quality of Life and Integration in "Small Residential Units" and Other Residential Settings.

ERIC Educational Resources Information Center

Lutfiyya, Zana Marie; And Others

This report examines the quality of life for individuals with mental retardation who live in a range of residential service settings in New York, and explores issues related to the provision of housing and appropriate supports. Five settings were studied: (1) an intentional Christian community where three individuals with mental retardation live…

Water-quality assessment of part of the Upper Mississippi River basin, Minnesota and Wisconsin, environmental setting and study design

USGS Publications Warehouse

Stark, J.R.; Andrews, W.J.; Fallon, J.D.; Fong, A.L.; Goldstein, R.M.; Hanson, P.E.; Kroening, S.E.; Lee, K.E.

1996-01-01

Environmental stratification consists of dividing the study unit into subareas with homogeneous characteristics to assess natural and anthropogenic factors affecting water quality. The assessment of water quality in streams and in aquifers is based on the sampling design that compares water quality within homogeneous subareas defined by subbasins or aquifer boundaries. The study unit is stratified at four levels for the surface-water component: glacial deposit composition, surficial geology, general land use and land cover, and secondary land use. Ground-water studies emphasize shallow ground water where quality is most likely influenced by overlying land use and land cover. Stratification for ground-water sampling is superimposed on the distribution of shallow aquifers. For each aquifer and surface-water basin this stratification forms the basis for the proposed sampling design used in the Upper Mississippi River Basin National Water-Quality Assessment.

A software quality model and metrics for risk assessment

NASA Technical Reports Server (NTRS)

Hyatt, L.; Rosenberg, L.

1996-01-01

A software quality model and its associated attributes are defined and used as the model for the basis for a discussion on risk. Specific quality goals and attributes are selected based on their importance to a software development project and their ability to be quantified. Risks that can be determined by the model's metrics are identified. A core set of metrics relating to the software development process and its products is defined. Measurements for each metric and their usability and applicability are discussed.

[A set of quality and safety indicators for hospitals of the "Agencia Valenciana de Salud"].

PubMed

Nebot-Marzal, C M; Mira-Solves, J J; Guilabert-Mora, M; Pérez-Jover, V; Pablo-Comeche, D; Quirós-Morató, T; Cuesta Peredo, D

2014-01-01

To prepare a set of quality and safety indicators for Hospitals of the «Agencia Valenciana de Salud». The qualitative technique Metaplan® was applied in order to gather proposals on sustainability and nursing. The catalogue of the «Spanish Society of Quality in Healthcare» was adopted as a starting point for clinical indicators. Using the Delphi technique, 207 professionals were invited to participate in the selecting the most reliable and feasible indicators. Lastly, the resulting proposal was validated with the managers of 12 hospitals, taking into account the variability, objectivity, feasibility, reliability and sensitivity, of the indicators. Participation rates varied between 66.67% and 80.71%. Of the 159 initial indicators, 68 were prioritized and selected (21 economic or management indicators, 22 nursing indicators, and 25 clinical or hospital indicators). Three of them were common to all three categories and two did not match the specified criteria during the validation phase, thus obtaining a final catalogue of 63 indicators. A set of quality and safety indicators for Hospitals was prepared. They are currently being monitored using the hospital information systems. Copyright © 2013 SECA. Published by Elsevier Espana. All rights reserved.

Importance of Leadership Style towards Quality of Care Measures in Healthcare Settings: A Systematic Review

PubMed Central

Sfantou, Danae F.; Patelarou, Athina E.; Sifaki- Pistolla, Dimitra; Patelarou, Evridiki

2017-01-01

Effective leadership of healthcare professionals is critical for strengthening quality and integration of care. This study aimed to assess whether there exist an association between different leadership styles and healthcare quality measures. The search was performed in the Medline (National Library of Medicine, PubMed interface) and EMBASE databases for the time period 2004–2015. The research question that guided this review was posed as: “Is there any relationship between leadership style in healthcare settings and quality of care?” Eighteen articles were found relevant to our research question. Leadership styles were found to be strongly correlated with quality care and associated measures. Leadership was considered a core element for a well-coordinated and integrated provision of care, both from the patients and healthcare professionals. PMID:29036901

Self-assessment procedure using fuzzy sets

NASA Astrophysics Data System (ADS)

Mimi, Fotini

2000-10-01

Self-Assessment processes, initiated by a company itself and carried out by its own people, are considered to be the starting point for a regular strategic or operative planning process to ensure a continuous quality improvement. Their importance has increased by the growing relevance and acceptance of international quality awards such as the Malcolm Baldrige National Quality Award, the European Quality Award and the Deming Prize. Especially award winners use the instrument of a systematic and regular Self-Assessment and not only because they have to verify their quality and business results for at least three years. The Total Quality Model of the European Foundation for Quality Management (EFQM), used for the European Quality Award, is the basis for Self-Assessment in Europe. This paper presents a self-assessment supporting method based on a methodology of fuzzy control systems providing an effective means of converting the linguistic approximation into an automatic control strategy. In particular, the elements of the Quality Model mentioned above are interpreted as linguistic variables. The LR-type of a fuzzy interval is used for their representation. The input data has a qualitative character based on empirical investigation and expert knowledge and therefore the base- variables are ordinal scaled. The aggregation process takes place on the basis of a hierarchical structure. Finally, in order to render the use of the method more practical a software system on PC basis is developed and implemented.

The Minimum Data Set Depression Quality Indicator: Does It Reflect Differences in Care Processes?

ERIC Educational Resources Information Center

Simmons, S.F.; Cadogan, M.P.; Cabrera, G.R.; Al-Samarrai, N.R.; Jorge, J.S.; Levy-Storms, L.; Osterweil, D.; Schnelle, J.F.

2004-01-01

Purpose. The objective of this work was to determine if nursing homes that score differently on prevalence of depression, according to the Minimum Data Set (MDS) quality indicator, also provide different processes of care related to depression. Design and Methods. A cross-sectional study with 396 long-term residents in 14 skilled nursing…

Research on Standard and Automatic Judgment of Press-fit Curve of Locomotive Wheel-set Based on AAR Standard

NASA Astrophysics Data System (ADS)

Lu, Jun; Xiao, Jun; Gao, Dong Jun; Zong, Shu Yu; Li, Zhu

2018-03-01

In the production of the Association of American Railroads (AAR) locomotive wheel-set, the press-fit curve is the most important basis for the reliability of wheel-set assembly. In the past, Most of production enterprises mainly use artificial detection methods to determine the quality of assembly. There are cases of miscarriage of justice appear. For this reason, the research on the standard is carried out. And the automatic judgment of press-fit curve is analysed and designed, so as to provide guidance for the locomotive wheel-set production based on AAR standard.

42 CFR § 512.1 - Basis and scope.

Code of Federal Regulations, 2010 CFR

2017-10-01

...) HEALTH CARE INFRASTRUCTURE AND MODEL PROGRAMS EPISODE PAYMENT MODEL General Provisions § 512.1 Basis and scope. (a) Basis. This part implements the test of episode payment models under section 1115A of the Act... sets forth the following: (1) The participants in each episode payment model. (2) The episodes being...

Using climate models to estimate the quality of global observational data sets.

PubMed

Massonnet, François; Bellprat, Omar; Guemas, Virginie; Doblas-Reyes, Francisco J

2016-10-28

Observational estimates of the climate system are essential to monitoring and understanding ongoing climate change and to assessing the quality of climate models used to produce near- and long-term climate information. This study poses the dual and unconventional question: Can climate models be used to assess the quality of observational references? We show that this question not only rests on solid theoretical grounds but also offers insightful applications in practice. By comparing four observational products of sea surface temperature with a large multimodel climate forecast ensemble, we find compelling evidence that models systematically score better against the most recent, advanced, but also most independent product. These results call for generalized procedures of model-observation comparison and provide guidance for a more objective observational data set selection. Copyright © 2016, American Association for the Advancement of Science.

Establishing and Delivering Quality Radiation Therapy in Resource-Constrained Settings: The Story of Botswana.

PubMed

Efstathiou, Jason A; Heunis, Magda; Karumekayi, Talkmore; Makufa, Remigio; Bvochora-Nsingo, Memory; Gierga, David P; Suneja, Gita; Grover, Surbhi; Kasese, Joseph; Mmalane, Mompati; Moffat, Howard; von Paleske, Alexander; Makhema, Joseph; Dryden-Peterson, Scott

2016-01-01

There is a global cancer crisis, and it is disproportionately affecting resource-constrained settings, especially in low- and middle-income countries (LMICs). Radiotherapy is a critical and cost-effective component of a comprehensive cancer control plan that offers the potential for cure, control, and palliation of disease in greater than 50% of patients with cancer. Globally, LMICs do not have adequate access to quality radiation therapy and this gap is particularly pronounced in sub-Saharan Africa. Although there are numerous challenges in implementing a radiation therapy program in a low-resource setting, providing more equitable global access to radiotherapy is a responsibility and investment worth prioritizing. We outline a systems approach and a series of key questions to direct strategy toward establishing quality radiation services in LMICs, and highlight the story of private-public investment in Botswana from the late 1990s to the present. After assessing the need and defining the value of radiation, we explore core investments required, barriers that need to be overcome, and assets that can be leveraged to establish a radiation program. Considerations addressed include infrastructure; machine choice; quality assurance and patient safety; acquisition, development, and retention of human capital; governmental engagement; public-private partnerships; international collaborations; and the need to critically evaluate the program to foster further growth and sustainability. © 2015 by American Society of Clinical Oncology.

Systematization, condensed description, and prediction of sets of anion exchange extraction constants on the basis of their statistical treatment by computer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mezhov, E.A.; Reimarov, G.A.; Rubisov, V.N.

1987-05-01

On the basis of a statistical treatment of the entire set of published data on anion exchange extraction constants, the authors have refined and expanded the scale of the hydration parameters for the anions ..delta..G/sub hydr/ (the effective free energies of hydration for the anions). The authors have estimated the parameters ..delta..G for 93 anions and the coefficients % for 94 series of extraction systems, which are distinguished within each series only by the nature of the exchanging anions. The series are distinguished from one another by the nature of the cation extraction agent and the diluent.

A numerical fragment basis approach to SCF calculations.

NASA Astrophysics Data System (ADS)

Hinde, Robert J.

1997-11-01

The counterpoise method is often used to correct for basis set superposition error in calculations of the electronic structure of bimolecular systems. One drawback of this approach is the need to specify a ``reference state'' for the system; for reactive systems, the choice of an unambiguous reference state may be difficult. An example is the reaction F^- + HCl arrow HF + Cl^-. Two obvious reference states for this reaction are F^- + HCl and HF + Cl^-; however, different counterpoise-corrected interaction energies are obtained using these two reference states. We outline a method for performing SCF calculations which employs numerical basis functions; this method attempts to eliminate basis set superposition errors in an a priori fashion. We test the proposed method on two one-dimensional, three-center systems and discuss the possibility of extending our approach to include electron correlation effects.

Accurate bond energies of hydrocarbons from complete basis set extrapolated multi-reference singles and doubles configuration interaction.

PubMed

Oyeyemi, Victor B; Pavone, Michele; Carter, Emily A

2011-12-09

Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical underpinnings of reactions, such as bond dissociation energies (BDEs). The accurate prediction of these particular properties (BDEs) are challenging for ab initio methods based on perturbative corrections or coupled cluster expansions of the single-determinant Hartree-Fock wave function: the processes of bond breaking and forming are inherently multi-configurational and require an accurate description of non-dynamical electron correlation. To this end, we present a systematic ab initio approach for computing BDEs that is based on three components: 1) multi-reference single and double excitation configuration interaction (MRSDCI) for the electronic energies; 2) a two-parameter scheme for extrapolating MRSDCI energies to the complete basis set limit; and 3) DFT-B3LYP calculations of minimum-energy structures and vibrational frequencies to account for zero point energy and thermal corrections. We validated our methodology against a set of reliable experimental BDE values of CC and CH bonds of hydrocarbons. The goal of chemical accuracy is achieved, on average, without applying any empirical corrections to the MRSDCI electronic energies. We then use this composite scheme to make predictions of BDEs in a large number of hydrocarbon molecules for which there are no experimental data, so as to provide needed thermochemical estimates for fuel molecules. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Quality mind-set overcomes barriers to success.

PubMed

Anderson, C A; Daigh, R D

1991-02-01

To remove hindrances to fiscal strength, a healthcare facility needs a long-term, organization-wide strategy. Total quality management (TQM) can offer such a solution, but it requires a revised management philosophy. Under TQM, a hospital must adopt a workable definition of quality; develop a customer orientation; form organizational teams to study and revise work processes; involve all employees in quality efforts; and strive for continuous improvements.

Hyperpolarizability of H 2O revisited: accurate estimate of the basis set limit and the size of electron correlation effects

NASA Astrophysics Data System (ADS)

Maroulis, George

1998-06-01

A large (18s 13p 8d 5f / 12s 7p 3d 2f) basis set consisting of 256 uncontracted gaussian-type functions is expected to yield values near the Hartree-Fock limit for the static hyperpolarizability of H 2O: βzxx=-9.40, βzyy=-1.35, βzzz=-7.71 and β¯=-11.07 for βαβγ ( e3a03Eh-2) and γxxxx=569, γyyyy=1422, γzzzz=907, γxxyy=338, γyyzz=389, γzzxx=287 and γ¯=985 for γαβγδ ( e4a04Eh-3) at the experimental equilibrium geometry (with z as the C 2 axis, molecule on the xz plane). The respective electron correlation corrections obtained with the single, double and perturbatively linked triple excitations coupled-cluster method and a [9s 6p 6d 3f / 6s 4p 2d 1f] basis set are βzxx=-0.45, βzyy=-4.19, βzzz=-6.09, β¯=-6.44 and γxxxx=267, γyyyy=1228, γzzzz=574, γxxyy=295, γyyzz=322, γzzxx=152, γ¯=721 . For the static limit we propose β¯=-17.5±0.3 e3a03Eh-2 and γ¯=(171±6)×10 1e4a04Eh-3, in near agreement with the experimental findings of β¯=-19.2±0.9 e3a03Eh-2 and γ¯=1800±150 e4a04Eh-3 deduced from EFISH measurements at 1064 nm by Kaatz et al. [P. Kaatz, E.A. Donley, D.P. Shelton, J. Chem. Phys. 108 (1998) 849].

ISO 9000 Quality Management System

NASA Astrophysics Data System (ADS)

Hadjicostas, Evsevios

The ISO 9000 series describes a quality management system applicable to any organization. In this chapter we present the requirements of the standard in a way that is as close as possible to the needs of analytical laboratories. The sequence of the requirements follows that in the ISO 9001:2008 standard. In addition, the guidelines for performance improvement set out in the ISO 9004 are reviewed. Both standards should be used as a reference as well as the basis for further elaboration.

Forecasting daily source air quality using multivariate statistical analysis and radial basis function networks.

PubMed

Sun, Gang; Hoff, Steven J; Zelle, Brian C; Nelson, Minda A

2008-12-01

It is vital to forecast gas and particle matter concentrations and emission rates (GPCER) from livestock production facilities to assess the impact of airborne pollutants on human health, ecological environment, and global warming. Modeling source air quality is a complex process because of abundant nonlinear interactions between GPCER and other factors. The objective of this study was to introduce statistical methods and radial basis function (RBF) neural network to predict daily source air quality in Iowa swine deep-pit finishing buildings. The results show that four variables (outdoor and indoor temperature, animal units, and ventilation rates) were identified as relative important model inputs using statistical methods. It can be further demonstrated that only two factors, the environment factor and the animal factor, were capable of explaining more than 94% of the total variability after performing principal component analysis. The introduction of fewer uncorrelated variables to the neural network would result in the reduction of the model structure complexity, minimize computation cost, and eliminate model overfitting problems. The obtained results of RBF network prediction were in good agreement with the actual measurements, with values of the correlation coefficient between 0.741 and 0.995 and very low values of systemic performance indexes for all the models. The good results indicated the RBF network could be trained to model these highly nonlinear relationships. Thus, the RBF neural network technology combined with multivariate statistical methods is a promising tool for air pollutant emissions modeling.

Accurate potential energy surface for the 1(2)A' state of NH(2): scaling of external correlation versus extrapolation to the complete basis set limit.

PubMed

Li, Y Q; Varandas, A J C

2010-09-16

An accurate single-sheeted double many-body expansion potential energy surface is reported for the title system which is suitable for dynamics and kinetics studies of the reactions of N(2D) + H2(X1Sigmag+) NH(a1Delta) + H(2S) and their isotopomeric variants. It is obtained by fitting ab initio energies calculated at the multireference configuration interaction level with the aug-cc-pVQZ basis set, after slightly correcting semiempirically the dynamical correlation using the double many-body expansion-scaled external correlation method. The function so obtained is compared in detail with a potential energy surface of the same family obtained by extrapolating the calculated raw energies to the complete basis set limit. The topographical features of the novel global potential energy surface are examined in detail and found to be in general good agreement with those calculated directly from the raw ab initio energies, as well as previous calculations available in the literature. The novel function has been built so as to become degenerate at linear geometries with the ground-state potential energy surface of A'' symmetry reported by our group, where both form a Renner-Teller pair.

Relations of Water Quality to Agricultural Chemical Use and Environmental Setting at Various Scales - Results from Selected Studies of the National Water-Quality Assessment Program

USGS Publications Warehouse

,

2008-01-01

In 1991, the U.S. Geological Survey (USGS) began studies of 51 major river basins and aquifers across the United States as part of the National Water-Quality Assessment (NAWQA) Program to provide scientifically sound information for managing the Nation's water resources. The major goals of the NAWQA Program are to assess the status and long-term trends of the Nation's surface- and ground-water quality and to understand the natural and human factors that affect it (Gilliom and others, 1995). In 2001, the NAWQA Program began a second decade of intensive water-quality assessments. The 42 study units for this second decade were selected to represent a wide range of important hydrologic environments and potential contaminant sources. These NAWQA studies continue to address the goals of the first decade of the assessments to determine how water-quality conditions are changing over time. In addition to local- and regional-scale studies, NAWQA began to analyze and synthesize water-quality status and trends at the principal aquifer and major river-basin scales. This fact sheet summarizes results from four NAWQA studies that relate water quality to agricultural chemical use and environmental setting at these various scales: * Comparison of ground-water quality in northern and southern High Plains agricultural settings (principal aquifer scale); * Distribution patterns of pesticides and degradates in rain (local scale); * Occurrence of pesticides in shallow ground water underlying four agricultural areas (local and regional scales); and * Trends in nutrients and sediment over time in the Missouri River and its tributaries (major river-basin scale).

Quality of Care and Job Satisfaction in the European Home Care Setting: Research Protocol

PubMed Central

van der Roest, Henriëtte; van Hout, Hein; Declercq, Anja

2016-01-01

Introduction: Since the European population is ageing, a growing number of elderly will need home care. Consequently, high quality home care for the elderly remains an important challenge. Job satisfaction among care professionals is regarded as an important aspect of the quality of home care. Aim: This paper describes a research protocol to identify elements that have an impact on job satisfaction among care professionals and on quality of care for older people in the home care setting of six European countries. Methods: Data on elements at the macro-level (policy), meso-level (care organisations) and micro-level (clients) are of importance in determining job satisfaction and quality of care. Macro-level indicators will be identified in a previously published literature review. At meso- and micro-level, data will be collected by means of two questionnaires utilsed with both care organisations and care professionals, and by means of interRAI Home Care assessments of clients. The client assessments will be used to calculate quality of care indicators. Subsequently, data will be analysed by means of linear and stepwise multiple regression analyses, correlations and multilevel techniques. Conclusions and Discussion: These results can guide health care policy makers in their decision making process in order to increase the quality of home care in their organisation, in their country or in Europe. PMID:28435423

Water-quality assessment of the lower Illinois River Basin; environmental setting

USGS Publications Warehouse

Warner, Kelly L.

1998-01-01

The lower Illinois River Basin (LIRB) encompasses 18,000 square miles of central and western Illinois. Historical and recent information from Federal, State, and local agencies describing the physiography, population, land use, soils, climate, geology, streamflow, habitat, ground water, water use, and aquatic biology is summarized to describe the environmental setting of the LIRB. The LIRB is in the Till Plains Section of the Central Lowland physiographic province. The basin is characterized by flat topography, which is dissected by the Illinois River. The drainage pattern of the LIRB has been shaped by many bedrock and glacial geologic processes. Erosion prior to and during Pleistocene time created wide and deep bedrock valleys. The thickest deposits and most major aquifers are in buried bedrock valleys. The Wisconsinan glaciation, which bisects the northern half of the LIRB, affects the distribution and characteristics of glacial deposits in the basin. Agriculture is the largest land use and forested land is the second largest land use in the LIRB. The major urban areas are near Peoria, Springfield, Decatur, and Bloomington-Normal. Soil type and distribution affect the amount of soil erosion, which results in sedimentation of lakes and reservoirs in the basin. Rates of soil erosion of up to 2 percent per year of farmland soil have been measured. Many of the 300 reservoirs, lakes, and wetlands are disappearing because of sedimentation resulting from agriculture activities, levee building, and urbanization. Sedimentation and the destruction of habitat appreciably affect the ecosystem. The Illinois River is a large river-floodplain ecosystem where biological productivity is enhanced by annual flood pulses that advance and retreat over the flood plain and temporarily expand backwater and flood-plain lakes. Ground-water discharge to streams affects the flow and water quality of the streams. The water budget of several subbasins show variability in ground

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

NASA Astrophysics Data System (ADS)

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.

Variations in fresh fruit and vegetable quality by store type, urban-rural setting and neighbourhood deprivation in Scotland.

PubMed

Cummins, Steven; Smith, Dianna M; Taylor, Mathew; Dawson, John; Marshall, David; Sparks, Leigh; Anderson, Annie S

2009-11-01

Neighbourhood differences in access to fresh fruit and vegetables may explain social inequalities in diet. Investigations have focused on variations in cost and availability as barriers to the purchase and consumption of fresh produce; investigations of quality have been neglected. Here we investigate whether produce quality systematically varies by food store type, rural-urban location and neighbourhood deprivation in a selection of communities across Scotland. Cross-sectional survey of twelve fresh fruit and vegetable items in 288 food stores in ten communities across Scotland. Communities were selected to reflect a range of urban-rural settings and a food retail census was conducted in each location. The quality of twelve fruit and vegetable items within each food store was evaluated. Data from the Scottish Executive were used to characterise each small area by deprivation and urban-rural classification. Scotland. Quality of fruit and vegetables within the surveyed stores was high. Medium-sized stores, stores in small town and rural areas, and stores in more affluent areas tended to have the highest-quality fresh fruit and vegetables. Stores where food is secondary, stores in urban settings and stores in more deprived areas tended have the lowest-quality fresh produce. Although differences in quality were not always statistically significant, patterns were consistent for the majority of fruit and vegetable items. The study provides evidence that variations in food quality may plausibly be a micro-environmental mediating variable in food purchase and consumption and help partially explain neighbourhood differences in food consumption patterns.

An algorithm for calculating exam quality as a basis for performance-based allocation of funds at medical schools.

PubMed

Kirschstein, Timo; Wolters, Alexander; Lenz, Jan-Hendrik; Fröhlich, Susanne; Hakenberg, Oliver; Kundt, Günther; Darmüntzel, Martin; Hecker, Michael; Altiner, Attila; Müller-Hilke, Brigitte

2016-01-01

The amendment of the Medical Licensing Act (ÄAppO) in Germany in 2002 led to the introduction of graded assessments in the clinical part of medical studies. This, in turn, lent new weight to the importance of written tests, even though the minimum requirements for exam quality are sometimes difficult to reach. Introducing exam quality as a criterion for the award of performance-based allocation of funds is expected to steer the attention of faculty members towards more quality and perpetuate higher standards. However, at present there is a lack of suitable algorithms for calculating exam quality. In the spring of 2014, the students' dean commissioned the "core group" for curricular improvement at the University Medical Center in Rostock to revise the criteria for the allocation of performance-based funds for teaching. In a first approach, we developed an algorithm that was based on the results of the most common type of exam in medical education, multiple choice tests. It included item difficulty and discrimination, reliability as well as the distribution of grades achieved. This algorithm quantitatively describes exam quality of multiple choice exams. However, it can also be applied to exams involving short assay questions and the OSCE. It thus allows for the quantitation of exam quality in the various subjects and - in analogy to impact factors and third party grants - a ranking among faculty. Our algorithm can be applied to all test formats in which item difficulty, the discriminatory power of the individual items, reliability of the exam and the distribution of grades are measured. Even though the content validity of an exam is not considered here, we believe that our algorithm is suitable as a general basis for performance-based allocation of funds.

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

PubMed

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.

Religiousness affects mental health, pain and quality of life in older people in an outpatient rehabilitation setting.

PubMed

Lucchetti, Giancarlo; Lucchetti, Alessandra Granero; Badan-Neto, Antonio M; Peres, Patricia T; Peres, Mario F P; Moreira-Almeida, Alexander; Gomes, Cláudio; Koenig, Harold G

2011-03-01

To evaluate the relationship between religiousness and mental health, hospitalization, pain, disability and quality of life in older adults from an outpatient rehabilitation setting in Sao Paulo, Brazil. Cross-sectional study. A total of 110 patients aged 60 years or older were interviewed during attendance at an outpatient rehabilitation service. Researchers administered a standardized questionnaire that assessed socio-demographic data, religiousness, self-reported quality of life, anxiety, physical activity limitation, depression, pain and cognition. Predictors were included in each model analysis, and a backward conditional method was used for variable selection using logistic regression (categorical outcomes) or linear regression (continuous outcomes). Thirty-one patients (28.2%) fulfilled criteria for significant depressive symptoms, 27 (24.5%) for anxiety, and 10 (9.6%) for cognitive impairment. Pain was present in 89 (80.7%) patients. Limited depressive symptoms (as assessed by the Geriatric Depression Scale), and greater self-reported quality of life were related to greater self-reported religiousness, as were scores on the Mini-Mental State Examination (less cognitive impairment), and lower ratings of pain. Religiousness is related to significantly less depressive symptoms, better quality of life, less cognitive impairment, and less perceived pain. Clinicians should consider taking a spiritual history and ensuring that spiritual needs are addressed among older patients in rehabilitation settings.

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

PubMed Central

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

Authentication of vegetable oils on the basis of their physico-chemical properties with the aid of chemometrics.

PubMed

Zhang, Guowen; Ni, Yongnian; Churchill, Jane; Kokot, Serge

2006-09-15

In food production, reliable analytical methods for confirmation of purity or degree of spoilage are required by growers, food quality assessors, processors, and consumers. Seven parameters of physico-chemical properties, such as acid number, colority, density, refractive index, moisture and volatility, saponification value and peroxide value, were measured for quality and adulterated soybean, as well as quality and rancid rapeseed oils. Chemometrics methods were then applied for qualitative and quantitative discrimination and prediction of the oils by methods such exploratory principal component analysis (PCA), partial least squares (PLS), radial basis function-artificial neural networks (RBF-ANN), and multi-criteria decision making methods (MCDM), PROMETHEE and GAIA. In general, the soybean and rapeseed oils were discriminated by PCA, and the two spoilt oils behaved differently with the rancid rapeseed samples exhibiting more object scatter on the PC-scores plot, than the adulterated soybean oil. For the PLS and RBF-ANN prediction methods, suitable training models were devised, which were able to predict satisfactorily the category of the four different oil samples in the verification set. Rank ordering with the use of MCDM models indicated that the oil types can be discriminated on the PROMETHEE II scale. For the first time, it was demonstrated how ranking of oil objects with the use of PROMETHEE and GAIA could be utilized as a versatile indicator of quality performance of products on the basis of a standard selected by the stakeholder. In principle, this approach provides a very flexible method for assessment of product quality directly from the measured data.

Making Quality Health Websites a National Public Health Priority: Toward Quality Standards.

PubMed

Devine, Theresa; Broderick, Jordan; Harris, Linda M; Wu, Huijuan; Hilfiker, Sandra Williams

2016-08-02

more out of 6 reliability criteria. For objective HC/HIT-8.2, a total of 42 out of 100 (42.0%) websites followed 10 or more out of 19 established usability principles. On the basis of these baseline data points, ODPHP set targets for the year 2020 that meet the minimal statistical significance-increasing objective HC/HIT-8.1 data point to 70.5% and objective HC/HIT-8.2 data point to 55.7%. This research is a critical first step in evaluating the quality of Web-based health information. The criteria proposed by ODPHP provide methods to assess website quality for professionals designing, developing, and managing health-related websites. The criteria, baseline data, and targets are valuable tools for driving quality improvement.

Teaching Quality across School Settings

ERIC Educational Resources Information Center

Cohen, Julie; Brown, Michelle

2016-01-01

Districts are increasingly making personnel decisions based on teachers' impact on student-achievement gains and classroom observations. In some schools, however, a teacher's practices and their students' achievement may reflect not just individual but collaborative efforts. In other settings, teachers' instruction benefits less from the insights…

Peer pressure and public reporting within healthcare setting: improving accountability and health care quality in hospitals.

PubMed

Specchia, Maria Lucia; Veneziano, Maria Assunta; Cadeddu, Chiara; Ferriero, Anna Maria; Capizzi, Silvio; Ricciardi, Walter

2012-01-01

In the last few years, the need of public reporting of health outcomes has acquired a great importance. The public release of performance results could be a tool for improving health care quality and many attempts have been made in order to introduce public reporting programs within the health care context at different levels. It would be necessary to promote the introduction of a standardized set of outcome and performance measures in order to improve quality of health care services and to make health care providers aware of the importance of transparency and accountability.

Acute sensory responses of nonsmokers at very low environmental tobacco smoke concentrations in controlled laboratory settings.

PubMed

Junker, M H; Danuser, B; Monn, C; Koller, T

2001-10-01

The objective of this study was to provide a basis for effectively protecting nonsmokers from acute sensory impacts and for preventing deterioration of indoor air quality caused by environmental tobacco smoke (ETS) emissions. With an olfactory experiment we determined odor detection thresholds (OT) of sidestream ETS (sETS), and with a full-body exposure experiment we investigated sensory symptoms at very low sETS exposure concentrations. OT concentrations for sETS are three and more orders of magnitude lower than ETS concentrations measured in field settings and correspond to a fresh air dilution volume of > 19,000 m(3) per cigarette, over 100 times more than had previously been suggested for acceptable indoor air conditions. Eye and nasal irritations were observed at one order of magnitude lower sETS concentrations than previously reported, corresponding to a fresh air dilution volume of > 3,000 m(3) per cigarette. These findings have great practical implications for defining indoor air quality standards in indoor compartments where ETS emissions occur. Our study strongly supports the implementation and control of smoking policies such as segregating smoking areas from areas where smoking is not permitted or instituting smoking bans in public buildings.

A Study on Gröbner Basis with Inexact Input

NASA Astrophysics Data System (ADS)

Nagasaka, Kosaku

Gröbner basis is one of the most important tools in recent symbolic algebraic computations. However, computing a Gröbner basis for the given polynomial ideal is not easy and it is not numerically stable if polynomials have inexact coefficients. In this paper, we study what we should get for computing a Gröbner basis with inexact coefficients and introduce a naive method to compute a Gröbner basis by reduced row echelon form, for the ideal generated by the given polynomial set having a priori errors on their coefficients.

Meeting report: applied biopharmaceutics and quality by design for dissolution/release specification setting: product quality for patient benefit.

PubMed

Selen, Arzu; Cruañes, Maria T; Müllertz, Anette; Dickinson, Paul A; Cook, Jack A; Polli, James E; Kesisoglou, Filippos; Crison, John; Johnson, Kevin C; Muirhead, Gordon T; Schofield, Timothy; Tsong, Yi

2010-09-01

A biopharmaceutics and Quality by Design (QbD) conference was held on June 10-12, 2009 in Rockville, Maryland, USA to provide a forum and identify approaches for enhancing product quality for patient benefit. Presentations concerned the current biopharmaceutical toolbox (i.e., in vitro, in silico, pre-clinical, in vivo, and statistical approaches), as well as case studies, and reflections on new paradigms. Plenary and breakout session discussions evaluated the current state and envisioned a future state that more effectively integrates QbD and biopharmaceutics. Breakout groups discussed the following four topics: Integrating Biopharmaceutical Assessment into the QbD Paradigm, Predictive Statistical Tools, Predictive Mechanistic Tools, and Predictive Analytical Tools. Nine priority areas, further described in this report, were identified for advancing integration of biopharmaceutics and support a more fundamentally based, integrated approach to setting product dissolution/release acceptance criteria. Collaboration among a broad range of disciplines and fostering a knowledge sharing environment that places the patient's needs as the focus of drug development, consistent with science- and risk-based spirit of QbD, were identified as key components of the path forward.

Clinical leadership: using observations of care to focus risk management and quality improvement activities in the clinical setting.

PubMed

Ferguson, Lorraine; Calvert, Judy; Davie, Marilyn; Fallon, Mark; Fred, Nada; Gersbach, Vicki; Sinclair, Lynn

2007-04-01

In an era when patient safety and quality of care are a daily concern for health care professionals, it is important for nurse managers and other clinical leaders to have a repertoire of skills and interventions that can be used to motivate and engage clinical teams in risk assessment and continuous quality improvement at the level of patient care delivery. This paper describes how a cohort of clinical leaders who were undertaking a leadership development program used a relatively simple, patient-focused intervention called the 'observation of care' to help focus the clinical team's attention on areas for improvement within the clinical setting. The main quality and safety themes arising out of the observations that were undertaken by the Clinical Leaders (CLs) were related to the environment, occupational health and safety, communication and team function, clinical practice and patient care. The observations of care also provided the CLs with many opportunities to acknowledge and celebrate exemplary practice as it was observed as a means of enhancing the development of a quality and safety culture within the clinical setting. The 'observation of care' intervention can be used by Clinical Leader's to engage and motivate clinical teams to focus on continuously improving the safety and quality of their own work environment and the care delivered to patients within that environment.

The Quality of Rare Disease Registries: Evaluation and Characterization.

PubMed

Coi, Alessio; Santoro, Michele; Villaverde-Hueso, Ana; Lipucci Di Paola, Michele; Gainotti, Sabina; Taruscio, Domenica; Posada de la Paz, Manuel; Bianchi, Fabrizio

2016-01-01

The focus on the quality of the procedures for data collection, storing, and analysis in the definition and implementation of a rare disease registry (RDR) is the basis for developing a valid and long-term sustainable tool. The aim of this study was to provide useful information for characterizing a quality profile for RDRs using an analytical approach applied to RDRs participating in the European Platform for Rare Disease Registries 2011-2014 (EPIRARE) survey. An indicator of quality was defined by choosing a small set of quality-related variables derived from the survey. The random forest method was used to identify the variables best defining a quality profile for RDRs. Fisher's exact test was employed to assess the association with the indicator of quality, and the Cochran-Armitage test was used to check the presence of a linear trend along different levels of quality. The set of variables found to characterize high-quality RDRs focused on ethical and legal issues, governance, communication of activities and results, established procedures to regulate access to data and security, and established plans to ensure long-term sustainability. The quality of RDRs is usually associated with a good oversight and governance mechanism and with durable funding. The results suggest that RDRs would benefit from support in management, information technology, epidemiology, and statistics. © 2016 S. Karger AG, Basel.

Rank-order-selective neurons form a temporal basis set for the generation of motor sequences.

PubMed

Salinas, Emilio

2009-04-08

Many behaviors are composed of a series of elementary motor actions that must occur in a specific order, but the neuronal mechanisms by which such motor sequences are generated are poorly understood. In particular, if a sequence consists of a few motor actions, a primate can learn to replicate it from memory after practicing it for just a few trials. How do the motor and premotor areas of the brain assemble motor sequences so fast? The network model presented here reveals part of the solution to this problem. The model is based on experiments showing that, during the performance of motor sequences, some cortical neurons are always activated at specific times, regardless of which motor action is being executed. In the model, a population of such rank-order-selective (ROS) cells drives a layer of downstream motor neurons so that these generate specific movements at different times in different sequences. A key ingredient of the model is that the amplitude of the ROS responses must be modulated by sequence identity. Because of this modulation, which is consistent with experimental reports, the network is able not only to produce multiple sequences accurately but also to learn a new sequence with minimal changes in connectivity. The ROS neurons modulated by sequence identity thus serve as a basis set for constructing arbitrary sequences of motor responses downstream. The underlying mechanism is analogous to the mechanism described in parietal areas for generating coordinate transformations in the spatial domain.

RANK-ORDER-SELECTIVE NEURONS FORM A TEMPORAL BASIS SET FOR THE GENERATION OF MOTOR SEQUENCES

PubMed Central

Salinas, Emilio

2009-01-01

Many behaviors are composed of a series of elementary motor actions that must occur in a specific order, but the neuronal mechanisms by which such motor sequences are generated are poorly understood. In particular, if a sequence consists of a few motor actions, a primate can learn to replicate it from memory after practicing it for just a few trials. How do the motor and premotor areas of the brain assemble motor sequences so fast? The network model presented here reveals part of the solution to this problem. The model is based on experiments showing that, during the performance of motor sequences, some cortical neurons are always activated at specific times, regardless of which motor action is being executed. In the model, a population of such rank-order-selective (ROS) cells drives a layer of downstream motor neurons so that these generate specific movements at different times in different sequences. A key ingredient of the model is that the amplitude of the ROS responses must be modulated by sequence identity. Because of this modulation, which is consistent with experimental reports, the network is able not only to produce multiple sequences accurately but also to learn a new sequence with minimal changes in connectivity. The ROS neurons modulated by sequence identity thus serve as a basis set for constructing arbitrary sequences of motor responses downstream. The underlying mechanism is analogous to the mechanism described in parietal areas for generating coordinate transformations in the spatial domain. PMID:19357265

First Dutch Consensus of Pain Quality Indicators for Pain Treatment Facilities.

PubMed

de Meij, Nelleke; van Grotel, Marloes; Patijn, Jacob; van der Weijden, Trudy; van Kleef, Maarten

2016-01-01

There is a general consensus about the need to define and improve the quality of pain treatment facilities. Although guidelines and recommendations to improve the quality of pain practice management have been launched, provision of appropriate pain treatment is inconsistent and the quality of facilities varies widely. The aim of the study was to develop an expert-agreed list of quality indicators applicable to pain treatment facilities. The list was also intended to be used as the basis for a set of criteria for registered status of pain treatment facilities. The University Pain Center Maastricht at the Department of Anesthesiology and Pain Management of the Maastricht University Medical Center conducted a 3-round Delphi study in collaboration with the Board of the Pain Section of the Dutch Society of Anesthesiologists (NVA). Twenty-five quality indicators were selected as relevant to 2 types of pain treatment facilities, pain clinics and pain centers. The final expert-agreed list consisted of 22 quality indicators covering 7 quality domains: supervision, availability of care, staffing level and patient load, quality policy, multidisciplinarity, regionalization, and research and education. This set of quality indicators may facilitate organizational evaluation and improve insight into service quality from the perspectives of patients, pain specialists, and other healthcare professionals. Recommendations for improvements to the current set of quality indicators are made. In 2014 the process of registering pain treatment facilities in the Netherlands started; facilities can register as a pain clinic or pain center. © 2015 World Institute of Pain.

Characterizations of a Quality Certified Athletic Trainer

PubMed Central

Raab, Scot; Wolfe, Brent D.; Gould, Trenton E.; Piland, Scott G.

2011-01-01

Context: Didactic proficiency does not ensure clinical aptitude. Quality athletic health care requires clinical knowledge and affective traits. Objective: To develop a grounded theory explaining the constructs of a quality certified athletic trainer (AT). Design: Delphi study. Setting: Interviews in conference rooms or business offices and by telephone. Patients or Other Participants: Thirteen ATs (men = 8, women = 5) stratified across the largest employment settings (high school, college, clinical) in the 4 largest districts of the National Athletic Trainers' Association (2, 3, 4, 9). Data Collection and Analysis: Open-ended interview questions were audio recorded, transcribed, and reviewed before condensing. Two member checks ensured trustworthiness. Open coding reduced text to descriptive adjectives. Results: We grouped adjectives into 5 constructs (care, communication, commitment, integrity, knowledge) and grouped these constructs into 2 higher-order constructs (affective traits, effective traits). Conclusions: According to participants, ATs who demonstrate the ability to care, show commitment and integrity, value professional knowledge, and communicate effectively with others can be identified as quality ATs. These abilities facilitate the creation of positive relationships. These relationships allow the quality AT to interact with patients and other health care professionals on a knowledgeable basis that ultimately improves health care delivery. Our resulting theory supported the examination of characteristics not traditionally assessed in an athletic training education program. If researchers can show that these characteristics develop ATs into quality ATs (eg, those who work better with others, relate meaningfully with patients, and improve the standard of health care), they must be cultivated in the educational setting. PMID:22488194

Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set

NASA Astrophysics Data System (ADS)

Bennie, Simon J.; Stella, Martina; Miller, Thomas F.; Manby, Frederick R.

2015-07-01

Methods where an accurate wavefunction is embedded in a density-functional description of the surrounding environment have recently been simplified through the use of a projection operator to ensure orthogonality of orbital subspaces. Projector embedding already offers significant performance gains over conventional post-Hartree-Fock methods by reducing the number of correlated occupied orbitals. However, in our first applications of the method, we used the atomic-orbital basis for the full system, even for the correlated wavefunction calculation in a small, active subsystem. Here, we further develop our method for truncating the atomic-orbital basis to include only functions within or close to the active subsystem. The number of atomic orbitals in a calculation on a fixed active subsystem becomes asymptotically independent of the size of the environment, producing the required O ( N 0 ) scaling of cost of the calculation in the active subsystem, and accuracy is controlled by a single parameter. The applicability of this approach is demonstrated for the embedded many-body expansion of binding energies of water hexamers and calculation of reaction barriers of SN2 substitution of fluorine by chlorine in α-fluoroalkanes.

[Quality assurance in interventional cardiology].

PubMed

Gülker, H

2009-10-01

Quality assurance in clinical studies aiming at approval of pharmaceutical products is submitted to strict rules, controls and auditing regulations. Comparative instruments to ensure quality in diagnostic and therapeutic procedures are not available in interventional cardiology, likewise in other fields of cardiovascular medicine. Quality assurance simply consists of "quality registers" with basic data not externally controlled. Based on the experiences of clinical studies and their long history of standardization it is assumed that these data may be severely flawed thus being inappropriate to set standards for diagnostic and therapeutic strategies. The precondition for quality assurance are quality data. In invasive coronary angiography and intervention medical indications, the decision making process interventional versus surgical revascularization, technical performance and after - care are essential aspects affecting quality of diagnostics and therapy. Quality data are externally controlled data. To collect quality data an appropriate infrastructure is a necessary precondition which is not existent. For an appropriate infrastructure investments have to be done both to build up as well as to sustain the necessary preconditions. As long as there are no infrastructure and no investments there will be no "quality data". There exist simply registers of data which are not proved to be a basis for significant assurance and enhancement in quality in interventional coronary cardiology. Georg Thieme Verlag KG Stuttgart, New York.

Physician leadership and quality improvement in the acute child and adolescent psychiatric care setting.

PubMed

Malloy, Erin; Butt, Shiraz; Sorter, Michael

2010-01-01

Inpatient child and adolescent psychiatry leadership roles are often multifaceted, necessitating strong clinical knowledge and skills, organizational and leadership abilities, and in the academic setting the desire and skill in teaching and research. Early career psychiatrists who do possess these attributes may find themselves unprepared for such challenges as dealing with complex administrative and economic issues, accreditation, legal matters, and multitasking. This article offers a primer addressing these basic issues and in managing change through quality improvement processes.

Developing a basis for moral thinking

NASA Astrophysics Data System (ADS)

Cowell, Barbara

1995-01-01

Writing from the standpoint of mother and teacher, the author asks from where we can start to find a basis of moral education. She rejects simply exchanging one basis for another. We need to agree upon principles which would enable us to judge what constitutes a right basis, rather than concentrating on the content of particular beliefs. She identifies four qualities that children need to be equipped with in order to act reasonably in situations where moral choice is required: recognition of the validity of others as equals; requisite emotional insight; factual knowledge; and a capacity to make, and act upon, principles formulated by using the above equipment. These "high-level" principles should take precedence over any creed — sacred or secular; to make this shift has become crucial on a national and international level. The general preconditions and practical possibilities for the implementation of moral education are then specified. Finally, the author questions why so few researchers and teachers are working on this basis — concluding that what hinders us is our tendency to see morality as derived from authority, instead of being "a form of thought in its own right'.

42 CFR 493.1 - Basis and scope.

Code of Federal Regulations, 2010 CFR

2010-10-01

... AND CERTIFICATION LABORATORY REQUIREMENTS General Provisions § 493.1 Basis and scope. This part sets forth the conditions that all laboratories must meet to be certified to perform testing on human specimens under the Clinical Laboratory Improvement Amendments of 1988 (CLIA). It implements sections 1861...

42 CFR 493.1 - Basis and scope.

Code of Federal Regulations, 2011 CFR

2011-10-01

... AND CERTIFICATION LABORATORY REQUIREMENTS General Provisions § 493.1 Basis and scope. This part sets forth the conditions that all laboratories must meet to be certified to perform testing on human specimens under the Clinical Laboratory Improvement Amendments of 1988 (CLIA). It implements sections 1861...

Demystifying Data: Designing and Implementing Data-Driven Systems and Practices for Continuous Quality Improvement

ERIC Educational Resources Information Center

Krugly, Andrew; Stein, Amanda; Centeno, Maribel G.

2014-01-01

Data-based decision making should be the driving force in any early care and education setting. Data usage compels early childhood practitioners and leaders to make decisions on the basis of more than just professional instinct. This article explores why early childhood schools should be using data for continuous quality improvement at various…

Cue quality and criterion setting in recognition memory.

PubMed

Kent, Christopher; Lamberts, Koen; Patton, Richard

2018-02-02

Previous studies on how people set and modify decision criteria in old-new recognition tasks (in which they have to decide whether or not a stimulus was seen in a study phase) have almost exclusively focused on properties of the study items, such as presentation frequency or study list length. In contrast, in the three studies reported here, we manipulated the quality of the test cues in a scene-recognition task, either by degrading through Gaussian blurring (Experiment 1) or by limiting presentation duration (Experiment 2 and 3). In Experiments 1 and 2, degradation of the test cue led to worse old-new discrimination. Most importantly, however, participants were more liberal in their responses to degraded cues (i.e., more likely to call the cue "old"), demonstrating strong within-list, item-by-item, criterion shifts. This liberal response bias toward degraded stimuli came at the cost of increasing the false alarm rate while maintaining a constant hit rate. Experiment 3 replicated Experiment 2 with additional stimulus types (words and faces) but did not provide accuracy feedback to participants. The criterion shifts in Experiment 3 were smaller in magnitude than Experiments 1 and 2 and varied in consistency across stimulus type, suggesting, in line with previous studies, that feedback is important for participants to shift their criteria.

A Portable Computer System for Auditing Quality of Ambulatory Care

PubMed Central

McCoy, J. Michael; Dunn, Earl V.; Borgiel, Alexander E.

1987-01-01

Prior efforts to effectively and efficiently audit quality of ambulatory care based on comprehensive process criteria have been limited largely by the complexity and cost of data abstraction and management. Over the years, several demonstration projects have generated large sets of process criteria and mapping systems for evaluating quality of care, but these paper-based approaches have been impractical to implement on a routine basis. Recognizing that portable microcomputers could solve many of the technical problems in abstracting data from medical records, we built upon previously described criteria and developed a microcomputer-based abstracting system that facilitates reliable and cost-effective data abstraction.

Authorization basis requirements comparison report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brantley, W.M.

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 documentsmore » 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.« less

Quality and correlates of medical record documentation in the ambulatory care setting

PubMed Central

Soto, Carlos M; Kleinman, Kenneth P; Simon, Steven R

2002-01-01

Background Documentation in the medical record facilitates the diagnosis and treatment of patients. Few studies have assessed the quality of outpatient medical record documentation, and to the authors' knowledge, none has conclusively determined the correlates of chart documentation. We therefore undertook the present study to measure the rates of documentation of quality of care measures in an outpatient primary care practice setting that utilizes an electronic medical record. Methods We reviewed electronic medical records from 834 patients receiving care from 167 physicians (117 internists and 50 pediatricians) at 14 sites of a multi-specialty medical group in Massachusetts. We abstracted information for five measures of medical record documentation quality: smoking history, medications, drug allergies, compliance with screening guidelines, and immunizations. From other sources we determined physicians' specialty, gender, year of medical school graduation, and self-reported time spent teaching and in patient care. Results Among internists, unadjusted rates of documentation were 96.2% for immunizations, 91.6% for medications, 88% for compliance with screening guidelines, 61.6% for drug allergies, 37.8% for smoking history. Among pediatricians, rates were 100% for immunizations, 84.8% for medications, 90.8% for compliance with screening guidelines, 50.4% for drug allergies, and 20.4% for smoking history. While certain physician and patient characteristics correlated with some measures of documentation quality, documentation varied depending on the measure. For example, female internists were more likely than male internists to document smoking history (odds ratio [OR], 1.90; 95% confidence interval [CI], 1.27 – 2.83) but were less likely to document drug allergies (OR, 0.51; 95% CI, 0.35 – 0.75). Conclusions Medical record documentation varied depending on the measure, with room for improvement in most domains. A variety of characteristics correlated with

Making Quality Health Websites a National Public Health Priority: Toward Quality Standards

PubMed Central

2016-01-01

of 100 (58.0%) websites met 3 or more out of 6 reliability criteria. For objective HC/HIT-8.2, a total of 42 out of 100 (42.0%) websites followed 10 or more out of 19 established usability principles. On the basis of these baseline data points, ODPHP set targets for the year 2020 that meet the minimal statistical significance—increasing objective HC/HIT-8.1 data point to 70.5% and objective HC/HIT-8.2 data point to 55.7%. Conclusions This research is a critical first step in evaluating the quality of Web-based health information. The criteria proposed by ODPHP provide methods to assess website quality for professionals designing, developing, and managing health-related websites. The criteria, baseline data, and targets are valuable tools for driving quality improvement. PMID:27485512

40 CFR 35.162 - Basis for allotment.

Code of Federal Regulations, 2010 CFR

2010-07-01

... STATE AND LOCAL ASSISTANCE Environmental Program Grants Water Pollution Control (section 106) § 35.162 Basis for allotment. (a) Allotments. Each fiscal year funds appropriated for Water Pollution Control... for States under the Water Pollution Control grant program will be set aside for allotment to eligible...

Good validity of the international spinal cord injury quality of life basic data set.

PubMed

Post, M W M; Adriaansen, J J E; Charlifue, S; Biering-Sørensen, F; van Asbeck, F W A

2016-04-01

Cross-sectional validation study. To examine the construct and concurrent validity of the International Spinal Cord Injury (SCI) Quality of Life (QoL) Basic Data Set. Dutch community. People 28-65 years of age, who obtained their SCI between 18 and 35 years of age, were at least 10 years post SCI and were wheelchair users in daily life. MEASURE(S): The International SCI QoL Basic Data Set consists of three single items on satisfaction with life as a whole, physical health and psychological health (0=complete dissatisfaction; 10=complete satisfaction). Reference measures were the Mental Health Inventory-5 and three items of the World Health Organization Quality of Life measure. Data of 261 participants were available. Mean time after SCI was 24.1 years (s.d. 9.1); 90.4% had a traumatic SCI, 81.5% a motor complete SCI and 40% had tetraplegia. Mean age was 47.9 years (s.d. 8.8) and 73.2% were male. Mean scores were 6.9 (s.d. 1.9) for general QoL, 5.8 (s.d. 2.2) for physical health and 7.1 (s.d. 1.9) for psychological health. No floor or ceiling effects were found. Strong inter-correlations (0.48-0.71) were found between the items, and Cronbach's alpha of the scale was good (0.81). Correlations with the reference measures showed the strongest correlations between the WHOQOL general satisfaction item and general QoL (0.64), the WHOQOL health and daily activities items and physical health (0.69 and 0.60) and the Mental Health Inventory-5 and psychological health (0.70). This first validity study of the International SCI QoL Basic Data Set shows that it appears valid for persons with SCI.

A minimization method on the basis of embedding the feasible set and the epigraph

NASA Astrophysics Data System (ADS)

Zabotin, I. Ya; Shulgina, O. N.; Yarullin, R. S.

2016-11-01

We propose a conditional minimization method of the convex nonsmooth function which belongs to the class of cutting-plane methods. During constructing iteration points a feasible set and an epigraph of the objective function are approximated by the polyhedral sets. In this connection, auxiliary problems of constructing iteration points are linear programming problems. In optimization process there is some opportunity of updating sets which approximate the epigraph. These updates are performed by periodically dropping of cutting planes which form embedding sets. Convergence of the proposed method is proved, some realizations of the method are discussed.

Basis for paraxial surface-plasmon-polariton packets

NASA Astrophysics Data System (ADS)

Martinez-Herrero, Rosario; Manjavacas, Alejandro

2016-12-01

We present a theoretical framework for the study of surface-plasmon polariton (SPP) packets propagating along a lossy metal-dielectric interface within the paraxial approximation. Using a rigorous formulation based on the plane-wave spectrum formalism, we introduce a set of modes that constitute a complete basis set for the solutions of Maxwell's equations for a metal-dielectric interface in the paraxial approximation. The use of this set of modes allows us to fully analyze the evolution of the transversal structure of SPP packets beyond the single plane-wave approximation. As a paradigmatic example, we analyze the case of a Gaussian SPP mode, for which, exploiting the analogy with paraxial optical beams, we introduce a set of parameters that characterize its propagation.

Doubly stochastic radial basis function methods

NASA Astrophysics Data System (ADS)

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).

Evaluation of the vibration-rotation-tunneling dynamics at the basis set superposition error corrected global minimum geometry of the ammonia dimer

NASA Astrophysics Data System (ADS)

Muguet, Francis F.; Robinson, G. Wilse; Bassez-Muguet, M. Palmyre

1995-03-01

With the help of a new scheme to correct for the basis set superposition error (BSSE), we find that an eclipsed nonlinear geometry becomes energetically favored over the eclipsed linear hydrogen-bonded geometry. From a normal mode analysis of the potential energy surface (PES) in the vicinity of the nonlinear geometry, we suggest that several dynamical interchange pathways must be taken into account. The minimal molecular symmetry group to be considered should be the double group of G36, but still larger multiple groups may be required. An interpretation of experimental vibration-rotation-tunneling (VRT) data in terms of the G144 group, which implies monomer inversions, may not be the only alternative. It appears that group theoretical considerations alone are insufficient for understanding the complex VRT dynamics of the ammonia dimer.

42 CFR 438.400 - Statutory basis and definitions.

Code of Federal Regulations, 2010 CFR

2010-10-01

.... (Possible subjects for grievances include, but are not limited to, the quality of care or services provided... 438.400 Public Health CENTERS FOR MEDICARE & MEDICAID SERVICES, DEPARTMENT OF HEALTH AND HUMAN SERVICES (CONTINUED) MEDICAL ASSISTANCE PROGRAMS MANAGED CARE Grievance System § 438.400 Statutory basis...

The Biological Basis of Learning and Individuality.

ERIC Educational Resources Information Center

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)

Quality of life after postconflict displacement in Ethiopia: comparing placement in a community setting with that in shelters.

PubMed

Araya, Mesfin; Chotai, Jayanti; Komproe, Ivan H; de Jong, Joop T V M

2011-07-01

The resilience of post-war displaced persons is not only influenced partly by the nature of premigration trauma, but also by postmigration psychosocial circumstances and living conditions. A lengthy civil war leading to Eritrea separating from Ethiopia and becoming an independent state in 1991 resulted in many displaced persons. A random sample of 749 displaced women living in the shelters in the Ethiopian capital Addis Ababa was compared with a random sample of 110 displaced women living in the community setting of Debre Zeit, 50 km away from Addis Ababa, regarding their quality of life, mental distress, sociodemographics, living conditions, perceived social support, and coping strategies, 6 years after displacement. Subjects from Debre Zeit reported significantly higher quality of life and better living conditions. However, mental distress did not differ significantly between the groups. Also, Debre Zeit subjects contained a higher proportion born in Ethiopia, a higher proportion married, reported higher traumatic life events, employed more task-oriented coping, and perceived higher social support. Factors that accounted for the difference in quality of life between the shelters and Debre Zeit groups in three of the four quality of life domains of WHOQOL-BREF (physical health, psychological, environment), included protection from insects/rodents and other living conditions. However, to account for the difference in the fourth domain (social relationships), psychosocial factors also contributed significantly. Placement and rehabilitation in a community setting seems better than in the shelters. If this possibility is not available, measures to improve specific living conditions in the shelters are likely to lead to a considerable increase in quality of life.

Low-Quality Housing Is Associated With Increased Risk of Malaria Infection: A National Population-Based Study From the Low Transmission Setting of Swaziland

PubMed Central

Dlamini, Nomcebo; Ntshalintshali, Nyasatu; Pindolia, Deepa; Allen, Regan; Nhlabathi, Nomcebo; Novotny, Joseph; Kang Dufour, Mi-Suk; Midekisa, Alemayehu; Gosling, Roly; LeMenach, Arnaud; Cohen, Justin; Dorsey, Grant; Greenhouse, Bryan; Kunene, Simon

2017-01-01

Abstract Background. Low-quality housing may confer risk of malaria infection, but evidence in low transmission settings is limited. Methods. To examine the relationship between individual level housing quality and locally acquired infection in children and adults, a population-based cross-sectional analysis was performed using existing surveillance data from the low transmission setting of Swaziland. From 2012 to 2015, cases were identified through standard diagnostics in health facilities and by loop-mediated isothermal amplification in active surveillance, with uninfected subjects being household members and neighbors. Housing was visually assessed in a home visit and then classified as low, high, or medium quality, based on housing components being traditional, modern, or both, respectively. Results. Overall, 11426 individuals were included in the study: 10960 uninfected and 466 infected (301 symptomatic and 165 asymptomatic). Six percent resided in low-quality houses, 26% in medium-quality houses, and 68% in high-quality houses. In adjusted models, low- and medium-quality construction was associated with increased risk of malaria compared with high-quality construction (adjusted odds ratio [AOR], 2.11 and 95% confidence interval [CI], 1.26–3.53 for low vs high; AOR, 1.56 and 95% CI, 1.15–2.11 for medium vs high). The relationship was independent of vector control, which also conferred a protective effect (AOR, 0.67; 95% CI, .50–.90) for sleeping under an insecticide-treated bed net or a sprayed structure compared with neither. Conclusions. Our study adds to the limited literature on housing quality and malaria risk from low transmission settings. Housing improvements may offer an attractive and sustainable additional strategy to support countries in malaria elimination. PMID:28580365

THE SCIENTIFIC BASIS OF NOAA'S AIR QUALITY FORECASTING PROGRAM

EPA Science Inventory

For many years, the National Oceanic and Atmospheric Administration (NOAA) has conducted atmospheric research, including chemical and physical measurements, process studies, and the development and evaluation of experimental meteorological and photochemical air quality models. ...

Quality assessment of the Harmonized Landsat and Sentinel-2 (HLS) data set

NASA Astrophysics Data System (ADS)

Masek, J. G.; Claverie, M.; Ju, J.; Vermote, E.

2017-12-01

The Harmonized Landsat and Sentinel-2 (HLS) project is a NASA initiative aiming to produce a compatible surface reflectance (SR) data set from a virtual constellation consisting of the US Landsat-8 and the European Sentinel-2 satellites. The creation of such a long-term surface reflectance data record requires the development and implementation of Quality assessment (QA) methods to evaluate the quality of the product. QA is built as an integral part of the HLS production chain. The QA includes three components: (i) the comparison of the HLS data with MODIS data, (ii) an analysis of the geometric accuracy of the Landsat-8 OLI and Sentinel-2 MSI Level-1 products, and (iii) an evaluation of the temporal consistency of the HLS products.The methodology of the cross-comparison of the HLS product with MODIS products was introduced by Claverie et al. (2015, RSE, vol. 169). It consists in comparing HLS SR (L30 products for Landsat-8 and S30 products for Sentinel-2) with MODIS SR (MOD09CMG), after adjustment of sun-view geometry and bandpass differences. The overall uncertainties and biases between MODIS and HLS SR do not exceed, depending on the band (excluding blue bands), 9% and 3%, respectively. No significant spatial or temporal patterns were identified. The most important source of uncertainty comes from the cloud detection omission on the MSI data.The HLS and Level-1 products geometric accuracy was assessed and improved using the automated registration and orthorectification package, AROP (Gao et al., 2009, SPIE JARS, vol. 3). The use of AROP reduces the geometric co-registration error in Level-1 products by about 40% and 60% during HLS processing of OLI and MSI, respectively. The final CE-90 are 6.2 m and 18.8 m, for HLS MSI (computed with 10m pixels) and OLI (30 m pixels), respectively.Finally, the time series (TS) smoothness of the data set was analyzed by computing the time series noise (Vermote et al., 2009, TGRS, vol. 47). We showed that major issue is related

Reinforcement Learning with Orthonormal Basis Adaptation Based on Activity-Oriented Index Allocation

NASA Astrophysics Data System (ADS)

Satoh, Hideki

An orthonormal basis adaptation method for function approximation was developed and applied to reinforcement learning with multi-dimensional continuous state space. First, a basis used for linear function approximation of a control function is set to an orthonormal basis. Next, basis elements with small activities are replaced with other candidate elements as learning progresses. As this replacement is repeated, the number of basis elements with large activities increases. Example chaos control problems for multiple logistic maps were solved, demonstrating that the method for adapting an orthonormal basis can modify a basis while holding the orthonormality in accordance with changes in the environment to improve the performance of reinforcement learning and to eliminate the adverse effects of redundant noisy states.

Design and Establishment of Quality Model of Fundamental Geographic Information Database

NASA Astrophysics Data System (ADS)

Ma, W.; Zhang, J.; Zhao, Y.; Zhang, P.; Dang, Y.; Zhao, T.

2018-04-01

In order to make the quality evaluation for the Fundamental Geographic Information Databases(FGIDB) more comprehensive, objective and accurate, this paper studies and establishes a quality model of FGIDB, which formed by the standardization of database construction and quality control, the conformity of data set quality and the functionality of database management system, and also designs the overall principles, contents and methods of the quality evaluation for FGIDB, providing the basis and reference for carry out quality control and quality evaluation for FGIDB. This paper designs the quality elements, evaluation items and properties of the Fundamental Geographic Information Database gradually based on the quality model framework. Connected organically, these quality elements and evaluation items constitute the quality model of the Fundamental Geographic Information Database. This model is the foundation for the quality demand stipulation and quality evaluation of the Fundamental Geographic Information Database, and is of great significance on the quality assurance in the design and development stage, the demand formulation in the testing evaluation stage, and the standard system construction for quality evaluation technology of the Fundamental Geographic Information Database.

Water quality guidelines for the Great Barrier Reef World Heritage Area: a basis for development and preliminary values.

PubMed

Moss, Andrew; Brodie, Jon; Furnas, Miles

2005-01-01

The Australian and New Zealand Guidelines for Fresh and Marine Water Quality (ANZECC Guidelines) provide default national guideline values for a wide range of indicators of relevance to the protection of the ecological condition of natural waters. However, the ANZECC Guidelines also place a strong emphasis on the need to develop more locally relevant guidelines. Using a structured framework, this paper explores indicators and regional data sets that can be used to develop more locally relevant guidelines for the Great Barrier Reef World Heritage Area (GBRWHA). The paper focuses on the water quality impacts of adjacent catchments on the GBRWHA with the key stressors addressed being nutrients, sediments and agricultural chemicals. Indicators relevant to these stressors are discussed including both physico-chemical pressure indicators and biological condition indicators. Where adequate data sets are available, guideline values are proposed. Generally, data were much more readily available for physico-chemical pressure indicators than for biological condition indicators. Specifically, guideline values are proposed for the major nutrients nitrogen (N) and phosphorus (P) and for chlorophyll-a. More limited guidelines are proposed for sediment related indicators. For most agricultural chemicals, the ANZECC Guidelines are likely to remain the default of choice for some time but it is noted that there is data in the literature that could be used to develop more locally relevant guidelines.

The Effectiveness of Coursework and Onsite Coaching at Improving the Quality of Care in Infant-Toddler Settings

ERIC Educational Resources Information Center

Moreno, Amanda J.; Green, Sheridan; Koehn, Jo

2015-01-01

Research Findings: This study evaluated the effectiveness of 2 professional development interventions aimed at improving the quality of care provided by caregivers in ordinary infant-toddler child care settings, both center- and home-based. In all, 183 participants in a community college course on infant-toddler theory and practice, an in-service…

Air Quality uFIND: User-oriented Tool Set for Air Quality Data Discovery and Access

NASA Astrophysics Data System (ADS)

Hoijarvi, K.; Robinson, E. M.; Husar, R. B.; Falke, S. R.; Schultz, M. G.; Keating, T. J.

2012-12-01

Historically, there have been major impediments to seamless and effective data usage encountered by both data providers and users. Over the last five years, the international Air Quality (AQ) Community has worked through forums such as the Group on Earth Observations AQ Community of Practice, the ESIP AQ Working Group, and the Task Force on Hemispheric Transport of Air Pollution to converge on data format standards (e.g., netCDF), data access standards (e.g., Open Geospatial Consortium Web Coverage Services), metadata standards (e.g., ISO 19115), as well as other conventions (e.g., CF Naming Convention) in order to build an Air Quality Data Network. The centerpiece of the AQ Data Network is the web service-based tool set: user-oriented Filtering and Identification of Networked Data. The purpose of uFIND is to provide rich and powerful facilities for the user to: a) discover and choose a desired dataset by navigation through the multi-dimensional metadata space using faceted search, b) seamlessly access and browse datasets, and c) use uFINDs facilities as a web service for mashups with other AQ applications and portals. In a user-centric information system such as uFIND, the user experience is improved by metadata that includes the general fields for discovery as well as community-specific metadata to narrow the search beyond space, time and generic keyword searches. However, even with the community-specific additions, the ISO 19115 records were formed in compliance with the standard, so that other standards-based search interface could leverage this additional information. To identify the fields necessary for metadata discovery we started with the ISO 19115 Core Metadata fields and fields that were needed for a Catalog Service for the Web (CSW) Record. This fulfilled two goals - one to create valid ISO 19115 records and the other to be able to retrieve the records through a Catalog Service for the Web query. Beyond the required set of fields, the AQ Community added

Quality specifications and standard-setting for stoma care patients.

PubMed

Primer, M A

1995-12-01

Quality specifications can be used as an information resource by purchasers of health care. The nature of service provision and nursing care can be positively influenced by the formalisation of standards and quality specifications. Auditing is essential in the ongoing evaluation of a quality system.

Scheduling quality of precise form sets which consist of tasks of circular type in GRID systems

NASA Astrophysics Data System (ADS)

Saak, A. E.; Kureichik, V. V.; Kravchenko, Y. A.

2018-05-01

Users’ demand in computer power and rise of technology favour the arrival of Grid systems. The quality of Grid systems’ performance depends on computer and time resources scheduling. Grid systems with a centralized structure of the scheduling system and user’s task are modeled by resource quadrant and re-source rectangle accordingly. A Non-Euclidean heuristic measure, which takes into consideration both the area and the form of an occupied resource region, is used to estimate scheduling quality of heuristic algorithms. The authors use sets, which are induced by the elements of square squaring, as an example of studying the adapt-ability of a level polynomial algorithm with an excess and the one with minimal deviation.

45 CFR 402.30 - Basis of awards.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 45 Public Welfare 2 2010-10-01 2010-10-01 false Basis of awards. 402.30 Section 402.30 Public Welfare Regulations Relating to Public Welfare OFFICE OF REFUGEE RESETTLEMENT, ADMINISTRATION FOR CHILDREN... award constitutes the authority to draw and expend funds for the purposes set forth in the Act and this...

Setting by Ability--Or Is It? A Quantitative Study of Determinants of Set Placement in English Secondary Schools

ERIC Educational Resources Information Center

Muijs, Daniel; Dunne, Mairead

2010-01-01

Background: Grouping students into classes by ability on a subject-by-subject basis, also known as setting, is a common practice in many educational systems. An important issue is therefore the way in which setting decisions are made. While educators and policy-makers favouring setting claim that ability or achievement is the sole criterion used,…

Basis for selecting soft wheat for end-use quality

USDA-ARS?s Scientific Manuscript database

Within the United States, end-use quality of soft wheat (Triticum aestivum L.) is determined by several genetically controlled components: milling yield, flour particle size, and baking characteristics related to flour water absorption caused by glutenin macropolymer, non-starch polysaccharides, and...

The basis function approach for modeling autocorrelation in ecological data

USGS Publications Warehouse

Hefley, Trevor J.; Broms, Kristin M.; Brost, Brian M.; Buderman, Frances E.; Kay, Shannon L.; Scharf, Henry; Tipton, John; Williams, Perry J.; Hooten, Mevin B.

2017-01-01

Analyzing ecological data often requires modeling the autocorrelation created by spatial and temporal processes. Many seemingly disparate statistical methods used to account for autocorrelation can be expressed as regression models that include basis functions. Basis functions also enable ecologists to modify a wide range of existing ecological models in order to account for autocorrelation, which can improve inference and predictive accuracy. Furthermore, understanding the properties of basis functions is essential for evaluating the fit of spatial or time-series models, detecting a hidden form of collinearity, and analyzing large data sets. We present important concepts and properties related to basis functions and illustrate several tools and techniques ecologists can use when modeling autocorrelation in ecological data.

[Quality assurance in oncology: experiences of an ISO certification].

PubMed

Szentirmay, Zoltán; Cseh, Lujza; Ottó, Szabolcs; Kásler, Miklós

2002-01-01

The ISO 9001 quality assurance of the National Institute of Oncology has been achieved successfully. We give an account of the brief history and the structure of the assurance system of the Institute, the process of setting our goals, and also the experience gained from drafting ISO 9001 handbook and flowcharts. Apart from the bureaucratic nature of quality assurance, it is a good opportunity for us to investigate our everyday work, put it into orderly manner and work more reliably. Experience has shown that the introduction of a quality assurance system increases the level of patient care, the documentation helps the Institute or some of its departments, or even individuals prevent law suits, and serves as a sound basis for proposing promotion, salary increases and bonuses, or even honors.

Low-Quality Housing Is Associated With Increased Risk of Malaria Infection: A National Population-Based Study From the Low Transmission Setting of Swaziland.

PubMed

Dlamini, Nomcebo; Hsiang, Michelle S; Ntshalintshali, Nyasatu; Pindolia, Deepa; Allen, Regan; Nhlabathi, Nomcebo; Novotny, Joseph; Kang Dufour, Mi-Suk; Midekisa, Alemayehu; Gosling, Roly; LeMenach, Arnaud; Cohen, Justin; Dorsey, Grant; Greenhouse, Bryan; Kunene, Simon

2017-01-01

Low-quality housing may confer risk of malaria infection, but evidence in low transmission settings is limited. To examine the relationship between individual level housing quality and locally acquired infection in children and adults, a population-based cross-sectional analysis was performed using existing surveillance data from the low transmission setting of Swaziland. From 2012 to 2015, cases were identified through standard diagnostics in health facilities and by loop-mediated isothermal amplification in active surveillance, with uninfected subjects being household members and neighbors. Housing was visually assessed in a home visit and then classified as low, high, or medium quality, based on housing components being traditional, modern, or both, respectively. Overall, 11426 individuals were included in the study: 10960 uninfected and 466 infected (301 symptomatic and 165 asymptomatic). Six percent resided in low-quality houses, 26% in medium-quality houses, and 68% in high-quality houses. In adjusted models, low- and medium-quality construction was associated with increased risk of malaria compared with high-quality construction (adjusted odds ratio [AOR], 2.11 and 95% confidence interval [CI], 1.26-3.53 for low vs high; AOR, 1.56 and 95% CI, 1.15-2.11 for medium vs high). The relationship was independent of vector control, which also conferred a protective effect (AOR, 0.67; 95% CI, .50-.90) for sleeping under an insecticide-treated bed net or a sprayed structure compared with neither. Our study adds to the limited literature on housing quality and malaria risk from low transmission settings. Housing improvements may offer an attractive and sustainable additional strategy to support countries in malaria elimination. © The Author 2017. Published by Oxford University Press on behalf of Infectious Diseases Society of America.

A framework for performance and data quality assessment of Radio Frequency IDentification (RFID) systems in health care settings.

PubMed

van der Togt, Remko; Bakker, Piet J M; Jaspers, Monique W M

2011-04-01

RFID offers great opportunities to health care. Nevertheless, prior experiences also show that RFID systems have not been designed and tested in response to the particular needs of health care settings and might introduce new risks. The aim of this study is to present a framework that can be used to assess the performance of RFID systems particularly in health care settings. We developed a framework describing a systematic approach that can be used for assessing the feasibility of using an RFID technology in a particular healthcare setting; more specific for testing the impact of environmental factors on the quality of RFID generated data and vice versa. This framework is based on our own experiences with an RFID pilot implementation in an academic hospital in The Netherlands and a literature review concerning RFID test methods and current insights of RFID implementations in healthcare. The implementation of an RFID system within the blood transfusion chain inside a hospital setting was used as a show case to explain the different phases of the framework. The framework consists of nine phases, including an implementation development plan, RFID and medical equipment interference tests, data accuracy- and data completeness tests to be run in laboratory, simulated field and real field settings. The potential risks that RFID technologies may bring to the healthcare setting should be thoroughly evaluated before they are introduced into a vital environment. The RFID performance assessment framework that we present can act as a reference model to start an RFID development, engineering, implementation and testing plan and more specific, to assess the potential risks of interference and to test the quality of the RFID generated data potentially influenced by physical objects in specific health care environments. Copyright © 2010 Elsevier Inc. All rights reserved.

The Cost of Quality--Its Application to Libraries.

ERIC Educational Resources Information Center

Franklin, Brinley

1994-01-01

Examines the conceptual basis for the cost of quality and its application to libraries. The framework for analysis of this conceptual basis includes definitions of the cost of quality; a brief historical review of the cost of quality; and the application of quality cost to libraries, including an explanation of how quality costs respond to quality…

A Design Basis for Spacecraft Cabin Trace Contaminant Control

NASA Technical Reports Server (NTRS)

Perry, Jay L.

2009-01-01

Successful trace chemical contamination control is one of the components necessary for achieving good cabin atmospheric quality. While employing seemingly simple process technologies, sizing the active contamination control equipment must employ a reliable design basis for the trace chemical load in the cabin atmosphere. A simplified design basis that draws on experience gained from the International Space Station program is presented. The trace chemical contamination control design load refines generation source magnitudes and includes key chemical functional groups representing both engineering and toxicology challenges.

The potential contribution of the Queensland wet tropics region natural resource plan to river improvement and water quality.

PubMed

McDonald, G; Weston, N; Dorrington, B

2003-01-01

This paper reports on work in progress on the new Wet Tropics Regional Natural Resource Management Plan and its potential to deliver river management and water quality outcomes. The plan is being prepared in accordance with the guidelines of the Nation Action Plan for Salinity and Water Quality/Natural Heritage Trust (NAP/NHT2). In particular the paper discusses the technical basis for priorities, target setting and implementation and the most effective instruments for achieving river improvement and water quality outcomes in the region.

Characterizations of a quality certified athletic trainer.

PubMed

Raab, Scot; Wolfe, Brent D; Gould, Trenton E; Piland, Scott G

2011-01-01

Didactic proficiency does not ensure clinical aptitude. Quality athletic health care requires clinical knowledge and affective traits. To develop a grounded theory explaining the constructs of a quality certified athletic trainer (AT). Delphi study. Interviews in conference rooms or business offices and by telephone. Thirteen ATs (men = 8, women = 5) stratified across the largest employment settings (high school, college, clinical) in the 4 largest districts of the National Athletic Trainers? Association (2, 3, 4, 9). Open-ended interview questions were audio recorded, transcribed, and reviewed before condensing. Two member checks ensured trustworthiness. Open coding reduced text to descriptive adjectives. We grouped adjectives into 5 constructs (care, communication, commitment, integrity, knowledge) and grouped these constructs into 2 higher-order constructs (affective traits, effective traits). According to participants, ATs who demonstrate the ability to care, show commitment and integrity, value professional knowledge, and communicate effectively with others can be identified as quality ATs. These abilities facilitate the creation of positive relationships. These relationships allow the quality AT to interact with patients and other health care professionals on a knowledgeable basis that ultimately improves health care delivery. Our resulting theory supported the examination of characteristics not traditionally assessed in an athletic training education program. If researchers can show that these characteristics develop ATs into quality ATs (eg, those who work better with others, relate meaningfully with patients, and improve the standard of health care), they must be cultivated in the educational setting.

42 CFR 421.300 - Basis, applicability, and scope.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 42 Public Health 3 2011-10-01 2011-10-01 false Basis, applicability, and scope. 421.300 Section 421.300 Public Health CENTERS FOR MEDICARE & MEDICAID SERVICES, DEPARTMENT OF HEALTH AND HUMAN... organizational conflicts of interest. (5) Prescribes responsibilities. (6) Sets forth limitations on contractor...

Diffusion Forecasting Model with Basis Functions from QR-Decomposition

NASA Astrophysics Data System (ADS)

Harlim, John; Yang, Haizhao

2018-06-01

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.

Diffusion Forecasting Model with Basis Functions from QR-Decomposition

NASA Astrophysics Data System (ADS)

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.

Radiation Oncology Quality and Safety Considerations in Low-Resource Settings: A Medical Physics Perspective.

PubMed

Van Dyk, Jacob; Meghzifene, Ahmed

2017-04-01

The past few years have seen a significant growth of interest in the global radiation therapy (RT) crisis. Various organizations have quantified the need and are providing aid in support of addressing the shortfalls existing in many low-to-middle income countries. With the tremendous demand for new facilities, equipment, and personnel, it is very important to recognize the quality and safety challenges and to address them directly. An examination of publications on quality and safety in RT indicates a consistency in a number of the recommendations; however, these authoritative reports were generally based on input from high-resourced contexts. Here, we review these recommendations with a special emphasis on issues that are significant in low-to-middle income countries. Although multidimensional, training, and staffing are top priorities, any support provided to lower-resourced settings must address the numerous facets associated with quality and safety indicators. Strong partnerships between high income and other countries will enhance the development of safe and resource-appropriate strategies for advancing the radiation treatment process. The real challenge is the engagement of a strong spirit of cooperation, collaboration, and communication among the multiple organizations in support of reducing the cancer divide and improving the provision of safe and effective RT. Copyright © 2017 Elsevier Inc. All rights reserved.

Validation of a global scale to assess the quality of interprofessional teamwork in mental health settings.

PubMed

Tomizawa, Ryoko; Yamano, Mayumi; Osako, Mitue; Hirabayashi, Naotugu; Oshima, Nobuo; Sigeta, Masahiro; Reeves, Scott

2017-12-01

Few scales currently exist to assess the quality of interprofessional teamwork through team members' perceptions of working together in mental health settings. The purpose of this study was to revise and validate an interprofessional scale to assess the quality of teamwork in inpatient psychiatric units and to use it multi-nationally. A literature review was undertaken to identify evaluative teamwork tools and develop an additional 12 items to ensure a broad global focus. Focus group discussions considered adaptation to different care systems using subjective judgements from 11 participants in a pre-test of items. Data quality, construct validity, reproducibility, and internal consistency were investigated in the survey using an international comparative design. Exploratory factor analysis yielded five factors with 21 items: 'patient/community centred care', 'collaborative communication', 'interprofessional conflict', 'role clarification', and 'environment'. High overall internal consistency, reproducibility, adequate face validity, and reasonable construct validity were shown in the USA and Japan. The revised Collaborative Practice Assessment Tool (CPAT) is a valid measure to assess the quality of interprofessional teamwork in psychiatry and identifies the best strategies to improve team performance. Furthermore, the revised scale will generate more rigorous evidence for collaborative practice in psychiatry internationally.

Measuring the quality of haemophilia care across different settings: a set of performance indicators derived from demographics data.

PubMed

Iorio, A; Stonebraker, J S; Brooker, M; Soucie, J M

2017-01-01

Haemophilia is a rare disease for which quality of care varies around the world. We propose data-driven indicators as surrogate measures for the provision of haemophilia care across countries and over time. The guiding criteria for selection of possible indicators were ease of calculation and direct applicability to a wide range of countries with basic data collection capacities. General population epidemiological data and haemophilia A population data from the World Federation of Hemophilia (WFH) Annual Global Survey (AGS) for the years 2013 and 2010 in a sample of 10 countries were used for this pilot exercise. Three indicators were identified: (i) the percentage difference between the observed and the expected haemophilia A incidence, which would be close to null when all of the people with haemophilia A (PWHA) theoretically expected in a country would be known and reported to the AGS; (ii) the percentage of the total number of PWHA with severe disease; and (iii) the ratio of adults to children among PWHA standardized to the ratio of adults to children for males in the general population, which would be close to one if the survival of PWHA is equal to that of the general population. Country-specific values have been calculated for the 10 countries. We have identified and evaluated three promising indicators of quality of care in haemophilia. Further evaluation on a wider set of data from the AGS will be needed to confirm their value and further explore their measurement properties. © 2016 John Wiley & Sons Ltd.

Measuring the quality of haemophilia care across different settings: a set of performance indicators derived from demographics data

PubMed Central

IORIO, A.; STONEBRAKER, J. S.; BROOKER, M.; SOUCIE, J. M.

2017-01-01

Background Haemophilia is a rare disease for which quality of care varies around the world. We propose data-driven indicators as surrogate measures for the provision of haemophilia care across countries and over time. Materials and methods The guiding criteria for selection of possible indicators were ease of calculation and direct applicability to a wide range of countries with basic data collection capacities. General population epidemiological data and haemophilia A population data from the World Federation of Hemophilia (WFH) Annual Global Survey (AGS) for the years 2013 and 2010 in a sample of 10 countries were used for this pilot exercise. Results Three indicators were identified: (i) the percentage difference between the observed and the expected haemophilia A incidence, which would be close to null when all of the people with haemophilia A (PWHA) theoretically expected in a country would be known and reported to the AGS; (ii) the percentage of the total number of PWHA with severe disease; and (iii) the ratio of adults to children among PWHA standardized to the ratio of adults to children for males in the general population, which would be close to one if the survival of PWHA is equal to that of the general population. Country-specific values have been calculated for the 10 countries. Conclusions We have identified and evaluated three promising indicators of quality of care in haemophilia. Further evaluation on a wider set of data from the AGS will be needed to confirm their value and further explore their measurement properties. PMID:27928881

Quality management and accreditation in a mixed research and clinical hair testing analytical laboratory setting-a review.

PubMed

Fulga, Netta

2013-06-01

Quality management and accreditation in the analytical laboratory setting are developing rapidly and becoming the standard worldwide. Quality management refers to all the activities used by organizations to ensure product or service consistency. Accreditation is a formal recognition by an authoritative regulatory body that a laboratory is competent to perform examinations and report results. The Motherisk Drug Testing Laboratory is licensed to operate at the Hospital for Sick Children in Toronto, Ontario. The laboratory performs toxicology tests of hair and meconium samples for research and clinical purposes. Most of the samples are involved in a chain of custody cases. Establishing a quality management system and achieving accreditation became mandatory by legislation for all Ontario clinical laboratories since 2003. The Ontario Laboratory Accreditation program is based on International Organization for Standardization 15189-Medical laboratories-Particular requirements for quality and competence, an international standard that has been adopted as a national standard in Canada. The implementation of a quality management system involves management commitment, planning and staff education, documentation of the system, validation of processes, and assessment against the requirements. The maintenance of a quality management system requires control and monitoring of the entire laboratory path of workflow. The process of transformation of a research/clinical laboratory into an accredited laboratory, and the benefits of maintaining an effective quality management system, are presented in this article.

Water Quality Assessment in the Harbin Reach of the Songhuajiang River (China) Based on a Fuzzy Rough Set and an Attribute Recognition Theoretical Model

PubMed Central

An, Yan; Zou, Zhihong; Li, Ranran

2014-01-01

A large number of parameters are acquired during practical water quality monitoring. If all the parameters are used in water quality assessment, the computational complexity will definitely increase. In order to reduce the input space dimensions, a fuzzy rough set was introduced to perform attribute reduction. Then, an attribute recognition theoretical model and entropy method were combined to assess water quality in the Harbin reach of the Songhuajiang River in China. A dataset consisting of ten parameters was collected from January to October in 2012. Fuzzy rough set was applied to reduce the ten parameters to four parameters: BOD5, NH3-N, TP, and F. coli (Reduct A). Considering that DO is a usual parameter in water quality assessment, another reduct, including DO, BOD5, NH3-N, TP, TN, F, and F. coli (Reduct B), was obtained. The assessment results of Reduct B show a good consistency with those of Reduct A, and this means that DO is not always necessary to assess water quality. The results with attribute reduction are not exactly the same as those without attribute reduction, which can be attributed to the α value decided by subjective experience. The assessment results gained by the fuzzy rough set obviously reduce computational complexity, and are acceptable and reliable. The model proposed in this paper enhances the water quality assessment system. PMID:24675643

Quality of Type II Diabetes Care in Primary Health Care Centers in Kuwait: Employment of a Diabetes Quality Indicator Set (DQIS).

PubMed

Badawi, Dalia; Saleh, Shadi; Natafgi, Nabil; Mourad, Yara; Behbehani, Kazem

2015-01-01

Diabetes Mellitus is one of the major public health challenges, affecting more than 347 million adults worldwide. The impact of diabetes necessitates assessing the quality of care received by people with diabetes, especially in countries with a significant diabetes burden such as Kuwait. This paper aimed at piloting an approach for measuring Type II diabetes care performance through the use of a diabetes quality indicator set (DQIS) in primary health care. The DQIS for Kuwait was adapted from that developed by the National Diabetes Quality Improvement Alliance and the International Diabetes Federation. Five key care domains/measures were employed: (1) Blood glucose level measurement, (2) Cholesterol level measurement, (3) Blood pressure measurement, (4) Kidney function testing and (5) Smoking status check. The sample included the four major primary health care centers with the highest case load in Kuwait City, 4,241 patients in 2012 and 3,211 in 2010. Findings revealed the applicability and utility of employing performance indicators for diabetes care in Kuwait. Furthermore, findings revealed that many of the primary health care centers have achieved noteworthy improvement in diabetes care between 2010 and 2012, with the exception of smoking status check. The DQIS can help policymakers identify performance gaps and investigate key system roadblocks related to diabetes care in Kuwait.

The Emotional and Moral Basis of Rationality

ERIC Educational Resources Information Center

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…

New Basis Functions for the Electromagnetic Solution of Arbitrarily-shaped, Three Dimensional Conducting Bodies using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2008-01-01

In this work, we present a new set of basis functions, defined over a pair of planar triangular patches, for the solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped surfaces using the method of moments solution procedure. The basis functions are constant over the function subdomain and resemble pulse functions for one and two dimensional problems. Further, another set of basis functions, point-wise orthogonal to the first set, is also defined over the same function space. The primary objective of developing these basis functions is to utilize them for the electromagnetic solution involving conducting, dielectric, and composite bodies. However, in the present work, only the conducting body solution is presented and compared with other data.

Basis convergence of range-separated density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Franck, Odile, E-mail: odile.franck@etu.upmc.fr; Mussard, Bastien, E-mail: bastien.mussard@upmc.fr; CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris

2015-02-21

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. Wemore » study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N{sub 2}, and H{sub 2}O) with cardinal number X of the Dunning basis sets cc − p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.« less

Basis convergence of range-separated density-functional theory.

PubMed

Franck, Odile; Mussard, Bastien; Luppi, Eleonora; Toulouse, Julien

2015-02-21

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N2, and H2O) with cardinal number X of the Dunning basis sets cc - p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.

The basis function approach for modeling autocorrelation in ecological data.

PubMed

Hefley, Trevor J; Broms, Kristin M; Brost, Brian M; Buderman, Frances E; Kay, Shannon L; Scharf, Henry R; Tipton, John R; Williams, Perry J; Hooten, Mevin B

2017-03-01

Analyzing ecological data often requires modeling the autocorrelation created by spatial and temporal processes. Many seemingly disparate statistical methods used to account for autocorrelation can be expressed as regression models that include basis functions. Basis functions also enable ecologists to modify a wide range of existing ecological models in order to account for autocorrelation, which can improve inference and predictive accuracy. Furthermore, understanding the properties of basis functions is essential for evaluating the fit of spatial or time-series models, detecting a hidden form of collinearity, and analyzing large data sets. We present important concepts and properties related to basis functions and illustrate several tools and techniques ecologists can use when modeling autocorrelation in ecological data. © 2016 by the Ecological Society of America.

Quality of care for frail older persons in a homecare setting: what is it and how can it be measured?

PubMed

Cohen-Mansfield, Jiska; Sela, Adi Hannah; Iecovich, Esther; Golander, Hava

2017-11-02

As more older persons opt to age in place, there is a growing trend to hire migrant workers as live-in caregivers to care for them. This raises the need to examine the quality of care they receive within this unique care setting. The objective of this pilot study was to establish the components of quality of care as provided by migrant live-in caregivers. We interviewed a convenience sample of older persons cared for by migrant live-in caregivers and their relatives. When relatives reported that older persons could not be interviewed due to advanced dementia, only relatives were interviewed. Overall, 72 older persons and 117 relatives were interviewed. We used the Quality of Care Questionnaire (QuCQ) developed for this study to examine the main components of quality of care in this population. Factor analysis using older persons' data revealed two factors. In the first factor, "caretaking," items concerning provision of prompt care exhibited the highest loadings. Items measuring interpersonal aspects of the care dynamic had the highest loadings in the second factor, thus labeled "relationship." The factor analysis based on relatives' data yielded similarities and differences with the one based on older persons' data. Yet, there were significant correlations between relative and older persons' responses when using the older persons' factor structure. According to older persons and relatives, quality of care depends on the extent to which older persons' care-related needs, as well as social ones, are addressed. Appropriate evaluation of quality of care in the live-in setting is important for its improvement.

Another Look at College Student's Ratings of Course Quality: Data from Penn State Student Surveys in Three Settings

ERIC Educational Resources Information Center

Willits, Fern; Brennan, Mark

2017-01-01

This study assessed the relationships of student attributes, course characteristics and course outcomes to college students' ratings of course quality in three types of settings. The analysis utilised data from online surveys of samples of college students conducted in 2011 and 2012 at the Pennsylvania State University. Included in the analysis…

Water-quality assessment of the Albermarle-Pamlico drainage basin, North Carolina and Virginia; environmental setting and water-quality issues

USGS Publications Warehouse

McMahon, Gerard; Lloyd, Orville B.

1995-01-01

The Albemarle-Pamlico drainage study unit is one of 60 units of the U.S. Geological Survey's National Water-Quality Assessment Program, and includes the large river basins which drain into the Albemarle and Pamlico Sounds-the Chowan, Roanoke, Tar-Pamlico, and Neuse River Basins. The study unit includes about 28,000 square miles and has an interrelated set of environmental characteristics which strongly influence water quality. The chemical and physical nature of these characteristics are the dominant controls on baseline water quality in the study area. About 50 percent of the study area is forested, slightly more than 30 percent is agricultural, about 15 percent is wetlands, and less than 5 percent is developed. Three million people live in the study area, and activities related to agriculture and development have caused increased concentrations of constituents such as nutrients, pesticides, and suspended sediment. About two-thirds of the 36 to 52 inches of precipitation in the area reenters the atmosphere by evapotranspiration. About one-third of the remaining precipitation reaches streams by overland runoff; the remainder recharges the water table aquifer, where much of the water eventually discharges to streams as ground water. Thus, ground-water quality has a substantial influence on surface-water quality, particularly during dry weather. In 1990, about 152,900 tons of elemental nitrogen and 10,500 tons of elemental phosphorus either were applied to crops as fertilizer or fixed by biological processes, and in 1987, about 43,500 tons of nitrogen and 12,200 tons of phosphorus were produced as animal wastes. In addition, about 1,300 tons of selected herbicides and 400 tons of selected insecticides were applied to crops in 1990. Some 249 permitted point sources discharged 410 million gallons per day, containing an annual load of 5,800 tons of nitrogen and 1,800 tons of phosphorus, to the study area in 1990. Data from 1970-79 indicate that mean annual suspended

Substandard Antimalarials Available in Afghanistan: A Case for Assessing the Quality of Drugs in Resource Poor Settings

PubMed Central

Lalani, Mirza; Kaur, Harparkash; Mohammed, Nader; Mailk, Naiela; van Wyk, Albert; Jan, Sakhi; Kakar, Rishtya Meena; Mojadidi, Mohammed Khalid; Leslie, Toby

2015-01-01

Good-quality antimalarials are crucial for the effective treatment and control of malaria. A total of 7,740 individual and packaged tablets, ampoules, and syrups were obtained from 60 randomly selected public (N = 35) and private outlets (N = 25) in Afghanistan. Of these, 134 samples were screened using the Global Pharma Health Fund (GPHF) MiniLab® in Kabul with 33/126 (26%) samples failing the MiniLab® disintegration test. The quality of a subsample (N = 37) of cholorquine, quinine, and sulfadoxine/pyrimethamine tablets was assessed by in vitro dissolution testing following U.S. Pharmacopeia (USP) monographs at a bioanalytical laboratory in London, United Kingdom. Overall, 12/32 (32%) samples of sulfadoxine/pyrimethamine and quinine were found not to comply with the USP tolerance limits. Substandard antimalarials were available in Afghanistan demonstrating that continuous monitoring of drug quality is warranted. However, in Afghanistan as in many low-income countries, capacity to determine and monitor drug quality using methods such as dissolution testing needs to be established to empower national authorities to take appropriate action in setting up legislation and regulation. PMID:25897070

Investigation of Two Models to Set and Evaluate Quality Targets for HbA1c: Biological Variation and Sigma-metrics

PubMed Central

Weykamp, Cas; John, Garry; Gillery, Philippe; English, Emma; Ji, Linong; Lenters-Westra, Erna; Little, Randie R.; Roglic, Gojka; Sacks, David B.; Takei, Izumi

2016-01-01

Background A major objective of the IFCC Task Force on implementation of HbA1c standardization is to develop a model to define quality targets for HbA1c. Methods Two generic models, the Biological Variation and Sigma-metrics model, are investigated. Variables in the models were selected for HbA1c and data of EQA/PT programs were used to evaluate the suitability of the models to set and evaluate quality targets within and between laboratories. Results In the biological variation model 48% of individual laboratories and none of the 26 instrument groups met the minimum performance criterion. In the Sigma-metrics model, with a total allowable error (TAE) set at 5 mmol/mol (0.46% NGSP) 77% of the individual laboratories and 12 of 26 instrument groups met the 2 sigma criterion. Conclusion The Biological Variation and Sigma-metrics model were demonstrated to be suitable for setting and evaluating quality targets within and between laboratories. The Sigma-metrics model is more flexible as both the TAE and the risk of failure can be adjusted to requirements related to e.g. use for diagnosis/monitoring or requirements of (inter)national authorities. With the aim of reaching international consensus on advice regarding quality targets for HbA1c, the Task Force suggests the Sigma-metrics model as the model of choice with default values of 5 mmol/mol (0.46%) for TAE, and risk levels of 2 and 4 sigma for routine laboratories and laboratories performing clinical trials, respectively. These goals should serve as a starting point for discussion with international stakeholders in the field of diabetes. PMID:25737535

Exploring evidence of positive selection reveals genetic basis of meat quality traits in Berkshire pigs through whole genome sequencing.

PubMed

Jeong, Hyeonsoo; Song, Ki-Duk; Seo, Minseok; Caetano-Anollés, Kelsey; Kim, Jaemin; Kwak, Woori; Oh, Jae-Don; Kim, EuiSoo; Jeong, Dong Kee; Cho, Seoae; Kim, Heebal; Lee, Hak-Kyo

2015-08-20

Natural and artificial selection following domestication has led to the existence of more than a hundred pig breeds, as well as incredible variation in phenotypic traits. Berkshire pigs are regarded as having superior meat quality compared to other breeds. As the meat production industry seeks selective breeding approaches to improve profitable traits such as meat quality, information about genetic determinants of these traits is in high demand. However, most of the studies have been performed using trained sensory panel analysis without investigating the underlying genetic factors. Here we investigate the relationship between genomic composition and this phenotypic trait by scanning for signatures of positive selection in whole-genome sequencing data. We generated genomes of 10 Berkshire pigs at a total of 100.6 coverage depth, using the Illumina Hiseq2000 platform. Along with the genomes of 11 Landrace and 13 Yorkshire pigs, we identified genomic variants of 18.9 million SNVs and 3.4 million Indels in the mapped regions. We identified several associated genes related to lipid metabolism, intramuscular fatty acid deposition, and muscle fiber type which attribute to pork quality (TG, FABP1, AKIRIN2, GLP2R, TGFBR3, JPH3, ICAM2, and ERN1) by applying between population statistical tests (XP-EHH and XP-CLR). A statistical enrichment test was also conducted to detect breed specific genetic variation. In addition, de novo short sequence read assembly strategy identified several candidate genes (SLC25A14, IGF1, PI4KA, CACNA1A) as also contributing to lipid metabolism. Results revealed several candidate genes involved in Berkshire meat quality; most of these genes are involved in lipid metabolism and intramuscular fat deposition. These results can provide a basis for future research on the genomic characteristics of Berkshire pigs.

Diverse, high-quality test set for the validation of protein-ligand docking performance.

PubMed

Hartshorn, Michael J; Verdonk, Marcel L; Chessari, Gianni; Brewerton, Suzanne C; Mooij, Wijnand T M; Mortenson, Paul N; Murray, Christopher W

2007-02-22

A procedure for analyzing and classifying publicly available crystal structures has been developed. It has been used to identify high-resolution protein-ligand complexes that can be assessed by reconstructing the electron density for the ligand using the deposited structure factors. The complexes have been clustered according to the protein sequences, and clusters have been discarded if they do not represent proteins thought to be of direct interest to the pharmaceutical or agrochemical industry. Rules have been used to exclude complexes containing non-drug-like ligands. One complex from each cluster has been selected where a structure of sufficient quality was available. The final Astex diverse set contains 85 diverse, relevant protein-ligand complexes, which have been prepared in a format suitable for docking and are to be made freely available to the entire research community (http://www.ccdc.cam.ac.uk). The performance of the docking program GOLD against the new set is assessed using a variety of protocols. Relatively unbiased protocols give success rates of approximately 80% for redocking into native structures, but it is possible to get success rates of over 90% with some protocols.

Identifying positive deviants in healthcare quality and safety: a mixed methods study.

PubMed

O'Hara, Jane K; Grasic, Katja; Gutacker, Nils; Street, Andrew; Foy, Robbie; Thompson, Carl; Wright, John; Lawton, Rebecca

2018-01-01

Objective Solutions to quality and safety problems exist within healthcare organisations, but to maximise the learning from these positive deviants, we first need to identify them. This study explores using routinely collected, publicly available data in England to identify positively deviant services in one region of the country. Design A mixed methods study undertaken July 2014 to February 2015, employing expert discussion, consensus and statistical modelling to identify indicators of quality and safety, establish a set of criteria to inform decisions about which indicators were robust and useful measures, and whether these could be used to identify positive deviants. Setting Yorkshire and Humber, England. Participants None - analysis based on routinely collected, administrative English hospital data. Main outcome measures We identified 49 indicators of quality and safety from acute care settings across eight data sources. Twenty-six indicators did not allow comparison of quality at the sub-hospital level. Of the 23 remaining indicators, 12 met all criteria and were possible candidates for identifying positive deviants. Results Four indicators (readmission and patient reported outcomes for hip and knee surgery) offered indicators of the same service. These were selected by an expert group as the basis for statistical modelling, which supported identification of one service in Yorkshire and Humber showing a 50% positive deviation from the national average. Conclusion Relatively few indicators of quality and safety relate to a service level, making meaningful comparisons and local improvement based on the measures difficult. It was possible, however, to identify a set of indicators that provided robust measurement of the quality and safety of services providing hip and knee surgery.

New Basis Functions for the Electromagnetic Solution of Arbitrarily-shaped, Three Dimensional Conducting Bodies Using Method of Moments

NASA Technical Reports Server (NTRS)

Mackenzie, Anne I.; Baginski, Michael E.; Rao, Sadasiva M.

2007-01-01

In this work, we present a new set of basis functions, de ned over a pair of planar triangular patches, for the solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped surfaces using the method of moments solution procedure. The basis functions are constant over the function subdomain and resemble pulse functions for one and two dimensional problems. Further, another set of basis functions, point-wise orthogonal to the first set, is also de ned over the same function space. The primary objective of developing these basis functions is to utilize them for the electromagnetic solution involving conducting, dielectric, and composite bodies. However, in the present work, only the conducting body solution is presented and compared with other data.

Setting standards at the forefront of delivery system reform: aligning care coordination quality measures for multiple chronic conditions.

PubMed

DuGoff, Eva H; Dy, Sydney; Giovannetti, Erin R; Leff, Bruce; Boyd, Cynthia M

2013-01-01

The primary study objective is to assess how three major health reform care coordination initiatives (Accountable Care Organizations, Independence at Home, and Community-Based Care Transitions) measure concepts critical to care coordination for people with multiple chronic conditions. We find that there are major differences in quality measurement across these three large and politically important programs. Quality measures currently used or proposed for these new health reform-related programs addressing care coordination primarily capture continuity of care. Other key areas of care coordination, such as care transitions, patient-centeredness, and cross-cutting care across multiple conditions are infrequently addressed. The lack of a comprehensive and consistent measure set for care coordination will pose challenges for healthcare providers and policy makers who seek, respectively, to provide and reward well-coordinated care. In addition, this heterogeneity in measuring care coordination quality will generate new information, but will inhibit comparisons between these care coordination programs. © 2013 National Association for Healthcare Quality.

Can a Simple Dietary Index Derived from a Sub-Set of Questionnaire Items Assess Diet Quality in a Sample of Australian Adults?

PubMed Central

Trapp, Georgina S. A.; Knuiman, Matthew; Hooper, Paula; Ambrosini, Gina L.

2018-01-01

Large, longitudinal surveys often lack consistent dietary data, limiting the use of existing tools and methods that are available to measure diet quality. This study describes a method that was used to develop a simple index for ranking individuals according to their diet quality in a longitudinal study. The RESIDential Environments (RESIDE) project (2004–2011) collected dietary data in varying detail, across four time points. The most detailed dietary data were collected using a 24-item questionnaire at the final time point (n = 555; age ≥ 25 years). At preceding time points, sub-sets of the 24 items were collected. A RESIDE dietary guideline index (RDGI) that was based on the 24-items was developed to assess diet quality in relation to the Australian Dietary Guidelines. The RDGI scores were regressed on the longitudinal sub-sets of six and nine questionnaire items at T4, from which two simple index scores (S-RDGI1 and S-RDGI2) were predicted. The S-RDGI1 and S-RDGI2 showed reasonable agreement with the RDGI (Spearman’s rho = 0.78 and 0.84; gross misclassification = 1.8%; correct classification = 64.9% and 69.7%; and, Cohen’s weighted kappa = 0.58 and 0.64, respectively). For all of the indices, higher diet quality was associated with being female, undertaking moderate to high amounts of physical activity, not smoking, and self-reported health. The S-RDGI1 and S-RDGI2 explained 62% and 73% of the variation in RDGI scores, demonstrating that a large proportion of the variability in diet quality scores can be captured using a relatively small sub-set of questionnaire items. The methods described in this study can be applied elsewhere, in situations where limited dietary data are available, to generate a sample-specific score for ranking individuals according to diet quality. PMID:29652828

Can a Simple Dietary Index Derived from a Sub-Set of Questionnaire Items Assess Diet Quality in a Sample of Australian Adults?

PubMed

Bivoltsis, Alexia; Trapp, Georgina S A; Knuiman, Matthew; Hooper, Paula; Ambrosini, Gina L

2018-04-13

Large, longitudinal surveys often lack consistent dietary data, limiting the use of existing tools and methods that are available to measure diet quality. This study describes a method that was used to develop a simple index for ranking individuals according to their diet quality in a longitudinal study. The RESIDential Environments (RESIDE) project (2004-2011) collected dietary data in varying detail, across four time points. The most detailed dietary data were collected using a 24-item questionnaire at the final time point ( n = 555; age ≥ 25 years). At preceding time points, sub-sets of the 24 items were collected. A RESIDE dietary guideline index (RDGI) that was based on the 24-items was developed to assess diet quality in relation to the Australian Dietary Guidelines. The RDGI scores were regressed on the longitudinal sub-sets of six and nine questionnaire items at T4, from which two simple index scores (S-RDGI1 and S-RDGI2) were predicted. The S-RDGI1 and S-RDGI2 showed reasonable agreement with the RDGI (Spearman's rho = 0.78 and 0.84; gross misclassification = 1.8%; correct classification = 64.9% and 69.7%; and, Cohen's weighted kappa = 0.58 and 0.64, respectively). For all of the indices, higher diet quality was associated with being female, undertaking moderate to high amounts of physical activity, not smoking, and self-reported health. The S-RDGI1 and S-RDGI2 explained 62% and 73% of the variation in RDGI scores, demonstrating that a large proportion of the variability in diet quality scores can be captured using a relatively small sub-set of questionnaire items. The methods described in this study can be applied elsewhere, in situations where limited dietary data are available, to generate a sample-specific score for ranking individuals according to diet quality.

Correction of energy-dependent systematic errors in dual-energy X-ray CT using a basis material coefficients transformation method

NASA Astrophysics Data System (ADS)

Goh, K. L.; Liew, S. C.; Hasegawa, B. H.

1997-12-01

Computer simulation results from our previous studies showed that energy dependent systematic errors exist in the values of attenuation coefficient synthesized using the basis material decomposition technique with acrylic and aluminum as the basis materials, especially when a high atomic number element (e.g., iodine from radiographic contrast media) was present in the body. The errors were reduced when a basis set was chosen from materials mimicking those found in the phantom. In the present study, we employed a basis material coefficients transformation method to correct for the energy-dependent systematic errors. In this method, the basis material coefficients were first reconstructed using the conventional basis materials (acrylic and aluminum) as the calibration basis set. The coefficients were then numerically transformed to those for a more desirable set materials. The transformation was done at the energies of the low and high energy windows of the X-ray spectrum. With this correction method using acrylic and an iodine-water mixture as our desired basis set, computer simulation results showed that accuracy of better than 2% could be achieved even when iodine was present in the body at a concentration as high as 10% by mass. Simulation work had also been carried out on a more inhomogeneous 2D thorax phantom of the 3D MCAT phantom. The results of the accuracy of quantitation were presented here.

The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

PubMed

Roper, Ian P E; Besley, Nicholas A

2016-03-21

The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.

Shared investment projects and forecasting errors: setting framework conditions for coordination and sequencing data quality activities.

PubMed

Leitner, Stephan; Brauneis, Alexander; Rausch, Alexandra

2015-01-01

In this paper, we investigate the impact of inaccurate forecasting on the coordination of distributed investment decisions. In particular, by setting up a computational multi-agent model of a stylized firm, we investigate the case of investment opportunities that are mutually carried out by organizational departments. The forecasts of concern pertain to the initial amount of money necessary to launch and operate an investment opportunity, to the expected intertemporal distribution of cash flows, and the departments' efficiency in operating the investment opportunity at hand. We propose a budget allocation mechanism for coordinating such distributed decisions The paper provides guidance on how to set framework conditions, in terms of the number of investment opportunities considered in one round of funding and the number of departments operating one investment opportunity, so that the coordination mechanism is highly robust to forecasting errors. Furthermore, we show that-in some setups-a certain extent of misforecasting is desirable from the firm's point of view as it supports the achievement of the corporate objective of value maximization. We then address the question of how to improve forecasting quality in the best possible way, and provide policy advice on how to sequence activities for improving forecasting quality so that the robustness of the coordination mechanism to errors increases in the best possible way. At the same time, we show that wrong decisions regarding the sequencing can lead to a decrease in robustness. Finally, we conduct a comprehensive sensitivity analysis and prove that-in particular for relatively good forecasters-most of our results are robust to changes in setting the parameters of our multi-agent simulation model.

Shared Investment Projects and Forecasting Errors: Setting Framework Conditions for Coordination and Sequencing Data Quality Activities

PubMed Central

Leitner, Stephan; Brauneis, Alexander; Rausch, Alexandra

2015-01-01

In this paper, we investigate the impact of inaccurate forecasting on the coordination of distributed investment decisions. In particular, by setting up a computational multi-agent model of a stylized firm, we investigate the case of investment opportunities that are mutually carried out by organizational departments. The forecasts of concern pertain to the initial amount of money necessary to launch and operate an investment opportunity, to the expected intertemporal distribution of cash flows, and the departments’ efficiency in operating the investment opportunity at hand. We propose a budget allocation mechanism for coordinating such distributed decisions The paper provides guidance on how to set framework conditions, in terms of the number of investment opportunities considered in one round of funding and the number of departments operating one investment opportunity, so that the coordination mechanism is highly robust to forecasting errors. Furthermore, we show that—in some setups—a certain extent of misforecasting is desirable from the firm’s point of view as it supports the achievement of the corporate objective of value maximization. We then address the question of how to improve forecasting quality in the best possible way, and provide policy advice on how to sequence activities for improving forecasting quality so that the robustness of the coordination mechanism to errors increases in the best possible way. At the same time, we show that wrong decisions regarding the sequencing can lead to a decrease in robustness. Finally, we conduct a comprehensive sensitivity analysis and prove that—in particular for relatively good forecasters—most of our results are robust to changes in setting the parameters of our multi-agent simulation model. PMID:25803736

42 CFR 412.400 - Basis and scope of subpart.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Inpatient Hospital Services of Inpatient Psychiatric Facilities § 412.400 Basis and scope of subpart. (a... psychiatric facilities. (b) Scope. This subpart sets forth the framework for the prospective payment system for the inpatient hospital services of inpatient psychiatric facilities, including the methodology...

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dunnington, Benjamin D.; Schmidt, J. R., E-mail: schmidt@chem.wisc.edu

2015-09-14

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 strictmore » 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.« less

Analytical quality goals derived from the total deviation from patients' homeostatic set points, with a margin for analytical errors.

PubMed

Bolann, B J; Asberg, A

2004-01-01

The deviation of test results from patients' homeostatic set points in steady-state conditions may complicate interpretation of the results and the comparison of results with clinical decision limits. In this study the total deviation from the homeostatic set point is defined as the maximum absolute deviation for 95% of measurements, and we present analytical quality requirements that prevent analytical error from increasing this deviation to more than about 12% above the value caused by biology alone. These quality requirements are: 1) The stable systematic error should be approximately 0, and 2) a systematic error that will be detected by the control program with 90% probability, should not be larger than half the value of the combined analytical and intra-individual standard deviation. As a result, when the most common control rules are used, the analytical standard deviation may be up to 0.15 times the intra-individual standard deviation. Analytical improvements beyond these requirements have little impact on the interpretability of measurement results.

Brief educational interventions to improve performance on novel quality metrics in ambulatory settings in Kenya: A multi-site pre-post effectiveness trial.

PubMed

Korom, Robert Ryan; Onguka, Stephanie; Halestrap, Peter; McAlhaney, Maureen; Adam, Mary

2017-01-01

The quality of primary care delivered in resource-limited settings is low. While some progress has been made using educational interventions, it is not yet clear how to sustainably improve care for common acute illnesses in the outpatient setting. Management of urinary tract infection is particularly important in resource-limited settings, where it is commonly diagnosed and associated with high levels of antimicrobial resistance. We describe an educational programme targeting non-physician health care providers and its effects on various clinical quality metrics for urinary tract infection. We used a series of educational interventions including 1) formal introduction of a clinical practice guideline, 2) peer-to-peer chart review, and 3) peer-reviewed literature describing local antimicrobial resistance patterns. Interventions were conducted for clinical officers (N = 24) at two outpatient centers near Nairobi, Kenya over a one-year period. The medical records of 474 patients with urinary tract infections were scored on five clinical quality metrics, with the primary outcome being the proportion of cases in which the guideline-recommended antibiotic was prescribed. The results at baseline and following each intervention were compared using chi-squared tests and unpaired two-tailed T-tests for significance. Logistic regression analysis was used to assess for possible confounders. Clinician adherence to the guideline-recommended antibiotic improved significantly during the study period, from 19% at baseline to 68% following all interventions (Χ2 = 150.7, p < 0.001). The secondary outcome of composite quality score also improved significantly from an average of 2.16 to 3.00 on a five-point scale (t = 6.58, p < 0.001). Interventions had different effects at different clinical sites; the primary outcome of appropriate antibiotic prescription was met 83% of the time at Penda Health, and 50% of the time at AICKH, possibly reflecting differences in onboarding and

Gaussian basis functions for highly oscillatory scattering wavefunctions

NASA Astrophysics Data System (ADS)

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.

Commentary: quality of care and cost containment are the hospital-based ambulatory surgery challenges for the future.

PubMed

Frezza, E E; Girnys, R P; Silich, R J; Coppa, G F

2000-01-01

Cost containment and quality of care represent the most important objectives of all health care professionals. Because of its progressive growth over the past decade, ambulatory surgery has become an area where these 2 issues need to be addressed. The goal of this paper is to discuss the economic and quality of care challenges faced by hospitals as they strive to become competitive in the 21st century. The quality of care in ambulatory surgery has been improving because of multidisciplinary activities. Hospitals tend to hire the staff on the basis of their expertise in certain areas, and those personnel do not have to cover other hospital roles. Moreover, the hospital staff is able to seek information at any time from coworkers in other areas of specialty. Ambulatory surgery in a hospital offers advantages, such as multiple operating rooms, multiple skilled health care providers, and the ability to stay overnight if needed. The consolidation of supplies makes it easier to contract for a better price. Aggressive contract negotiations and implementation of cost-effective and cost-efficient strategies are the keys to success in the future. Quality improvement (QI) initiatives and quality of care (QC) indicators need to be developed to address various problems in the ambulatory surgery setting such as unnecessary admissions, inadequate staffing, efficient operating room (OR) utilization, quality of care, and assessment outcome. These initiatives should be addressed at regular meetings where opportunities to improve the ambulatory services are discussed. The number of ambulatory surgery procedures performed each year will continue to increase, although perhaps not at the rate we experienced in the past. Procedures that once were performed in an inpatient setting can now be accomplished on an outpatient basis or even in the physician's office. We will continue to see this shift of volume as technologic advancements and anesthetic agents allow more complex procedures to

Document Set Differentiability Analyzer v. 0.1

DOE Office of Scientific and Technical Information (OSTI.GOV)

Osborn, Thor D.

Software is a JMP Scripting Language (JSL) script designed to evaluate the differentiability of a set of documents that exhibit some conceptual commonalities but are expected to describe substantially different – thus differentiable – categories. The script imports the document set, a subset of which may be partitioned into an additions pool. The bulk of the documents form a basis pool. Text analysis is applied to the basis pool to extract a mathematical representation of its conceptual content, referred to as the document concept space. A bootstrapping approach is applied to that mathematical representation in order to generate a representationmore » of a large population of randomly designed documents that could be written within the concept space, notably without actually writing the text of those documents.The Kolmogorov-Smirnov test is applied to determine whether the basis pool document set exhibits superior differentiation relative to the randomly designed virtual documents produced by bootstrapping. If an additions pool exists, the documents are incrementally added to the basis pool, choosing the best differentiated remaining document at each step. In this manner the impact of additional categories to overall document set differentiability may be assessed.The software was developed to assess the differentiability of job description document sets. Differentiability is key to meaningful categorization. Poor job differentiation may have economic, ethical, and/or legal implications for an organization. Job categories are used in the assignment of market-based salaries; consequently, poor differentiation of job duties may set the stage for legal challenges if very similar jobs pay differently depending on title, a circumstance that also invites economic waste.The software can be applied to ensure job description set differentiability, reducing legal, economic, and ethical risks to an organization and its people. The extraction of the conceptual space to a

Improved hybrid algorithm with Gaussian basis sets and plane waves: First-principles calculations of ethylene adsorption on β-SiC(001)-(3×2)

NASA Astrophysics Data System (ADS)

Wieferink, Jürgen; Krüger, Peter; Pollmann, Johannes

2006-11-01

We present an algorithm for DFT calculations employing Gaussian basis sets for the wave function and a Fourier basis for the potential representation. In particular, a numerically very efficient calculation of the local potential matrix elements and the charge density is described. Special emphasis is placed on the consequences of periodicity and explicit k -vector dependence. The algorithm is tested by comparison with more straightforward ones for the case of adsorption of ethylene on the silicon-rich SiC(001)-(3×2) surface clearly revealing its substantial advantages. A complete self-consistency cycle is speeded up by roughly one order of magnitude since the calculation of matrix elements and of the charge density are accelerated by factors of 10 and 80, respectively, as compared to their straightforward calculation. Our results for C2H4:SiC(001)-(3×2) show that ethylene molecules preferentially adsorb in on-top positions above Si dimers on the substrate surface saturating both dimer dangling bonds per unit cell. In addition, a twist of the molecules around a surface-perpendicular axis is slightly favored energetically similar to the case of a complete monolayer of ethylene adsorbed on the Si(001)-(2×1) surface.

Environmental setting and water-quality issues of the Mobile River Basin, Alabama, Georgia, Mississippi, and Tennessee

USGS Publications Warehouse

Johnson, Gregory C.; Kidd, Robert E.; Journey, Celeste A.; Zappia, Humbert; Atkins, J. Brian

2002-01-01

The Mobile River Basin is one of over 50 river basins and aquifer systems being investigated as part of the U.S. Geological Survey National Water-Quality Assessment (NAWQA) Program. This basin is the sixth largest river basin in the United States, and fourth largest in terms of streamflow, encompassing parts of Alabama, Georgia, Mississippi, and Tennessee. Almost two-thirds of the 44,000-square-mile basin is located in Alabama. Extensive water resources of the Mobile River Basin are influenced by an array of natural and cultural factors. These factors impart unique and variable qualities to the streams, rivers, and aquifers providing abundant habitat to sustain the diverse aquatic life in the basin. Data from Federal, State, and local agencies provide a description of the environmental setting of the Mobile River Basin. Environmental data include natural factors such as physiography, geology, soils, climate, hydrology, ecoregions, and aquatic ecology, and human factors such as reservoirs, land use and population change, water use, and water-quality issues. Characterization of the environmental setting is useful for understanding the physical, chemical, and biological characteristics of surface and ground water in the Mobile River Basin and the possible implications of that environmental setting for water quality. The Mobile River Basin encompasses parts of five physiographic provinces. Fifty-six percent of the basin lies within the East Gulf section of the Coastal Plain Physiographic Province. The remaining northeastern part of the basin lies, from west to east, within the Cumberland Plateau section of the Appalachian Plateaus Physiographic Province, the Valley and Ridge Physiographic Province, the Piedmont Physiographic Province, and the Blue Ridge Physiographic Province. Based on the 1991 land-use data, about 70 percent of the basin is forested, while agriculture, including livestock (poultry, cattle, and swine), row crops (cotton, corn, soybeans, sorghum, and

Characterization of Italian honeys (Marche Region) on the basis of their mineral content and some typical quality parameters

PubMed Central

Conti, Marcelo Enrique; Stripeikis, Jorge; Campanella, Luigi; Cucina, Domenico; Tudino, Mabel Beatriz

2007-01-01

Background The characterization of three types of Marche (Italy) honeys (Acacia, Multifloral, Honeydew) was carried out on the basis of the their quality parameters (pH, sugar content, humidity) and mineral content (Na, K, Ca, Mg, Cu, Fe, and Mn). Pattern recognition methods such as principal components analysis (PCA) and linear discriminant analysis (LDA) were performed in order to classify honey samples whose botanical origins were different, and identify the most discriminant parameters. Lastly, using ANOVA and correlations for all parameters, significant differences between diverse types of honey were examined. Results Most of the samples' water content showed good maturity (98%) whilst pH values were in the range 3.50 – 4.21 confirming the good quality of the honeys analysed. Potassium was quantitatively the most relevant mineral (mean = 643 ppm), accounting for 79% of the total mineral content. The Ca, Na and Mg contents account for 14, 3 and 3% of the total mineral content respectively, while other minerals (Cu, Mn, Fe) were present at very low levels. PCA explained 75% or more of the variance with the first two PC variables. The variables with higher discrimination power according to the multivariate statistical procedure were Mg and pH. On the other hand, all samples of acacia and honeydew, and more than 90% of samples of multifloral type have been correctly classified using the LDA. ANOVA shows significant differences between diverse floral origins for all variables except sugar, moisture and Fe. Conclusion In general, the analytical results obtained for the Marche honeys indicate the products' high quality. The determination of physicochemical parameters and mineral content in combination with modern statistical techniques can be a useful tool for honey classification. PMID:17880749

UTILIZING SHELLFISH RESPONSES TO SET TARGET WATER QUALITY CONDITIONS FOR THE RESTORATION OF OYSTER REEFS IN THE CALOOSAHATCHEE ESTUARY, FLORIDA.

EPA Science Inventory

Volety, Aswani K., S.G. Tolley and James T. Winstead. 2002. Utilizing Shellfish Responses to Set Target Water Quality Conditions for the Restoration of Oyster Reefs in the Caloosahatchee Estuary, Florida. Presented at the International Workshop on Restoration of Benthic Invertebr...

Performance Basis for Airborne Separation

NASA Technical Reports Server (NTRS)