Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu
Dyall, K.G.; Gomes, A.S.P.; Visscher, L.
2010-01-01
Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the lanthanide elements La-Lu. The basis sets include SCF exponents for the occupied spinors and for the 6p shell, exponents of correlating functions for the valence shells (4f, 5d and 6s) and the
Some considerations about Gaussian basis sets for electric property calculations
Arruda, Priscilla M.; Canal Neto, A.; Jorge, F. E.
Recently, segmented contracted basis sets of double, triple, and quadruple zeta valence quality plus polarization functions (XZP, X = D, T, and Q, respectively) for the atoms from H to Ar were reported. In this work, with the objective of having a better description of polarizabilities, the QZP set was augmented with diffuse (s and p symmetries) and polarization (p, d, f, and g symmetries) functions that were chosen to maximize the mean dipole polarizability at the UHF and UMP2 levels, respectively. At the HF and B3LYP levels of theory, electric dipole moment and static polarizability for a sample of molecules were evaluated. Comparison with experimental data and results obtained with a similar size basis set, whose diffuse functions were optimized for the ground state energy of the anion, was done.
Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters
International Nuclear Information System (INIS)
Souza, Fabio A. L. de; Jorge, Francisco E.
2013-01-01
A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)
Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters
Energy Technology Data Exchange (ETDEWEB)
Souza, Fabio A. L. de; Jorge, Francisco E., E-mail: jorge@cce.ufes.br [Departamento de Fisica, Universidade Federal do Espirito Santo, 29060-900 Vitoria-ES (Brazil)
2013-07-15
A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)
Hill, J. Grant; Peterson, Kirk A.
2017-12-01
New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.
Hill, J Grant; Peterson, Kirk A
2017-12-28
New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.
International Nuclear Information System (INIS)
Blanco, M.; Heller, E.J.
1985-01-01
A new Cartesian basis set is defined that is suitable for the representation of molecular vibration-rotation bound states. The Cartesian basis functions are superpositions of semiclassical states generated through the use of classical trajectories that conform to the intrinsic dynamics of the molecule. Although semiclassical input is employed, the method becomes ab initio through the standard matrix diagonalization variational method. Special attention is given to classical-quantum correspondences for angular momentum. In particular, it is shown that the use of semiclassical information preferentially leads to angular momentum eigenstates with magnetic quantum number Vertical BarMVertical Bar equal to the total angular momentum J. The present method offers a reliable technique for representing highly excited vibrational-rotational states where perturbation techniques are no longer applicable
Correlation consistent basis sets for actinides. I. The Th and U atoms
Energy Technology Data Exchange (ETDEWEB)
Peterson, Kirk A., E-mail: kipeters@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States)
2015-02-21
New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc − pV nZ − PP and cc − pV nZ − DK3, as well as outer-core correlation (valence + 5s5p5d), cc − pwCV nZ − PP and cc − pwCV nZ − DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Both series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThF{sub n} (n = 2 − 4), ThO{sub 2}, and UF{sub n} (n = 4 − 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF{sub 4}, ThF{sub 3}, ThF{sub 2}, and ThO{sub 2} are all within their experimental uncertainties. Bond dissociation energies of ThF{sub 4} and ThF{sub 3}, as well as UF{sub 6} and UF{sub 5}, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF{sub 4} and ThO{sub 2}. The DKH3 atomization energy of ThO{sub 2} was calculated to be smaller than the DKH2
Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr.
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
Correlation consistent basis sets for lanthanides: The atoms La–Lu
Energy Technology Data Exchange (ETDEWEB)
Lu, Qing; Peterson, Kirk A., E-mail: kipeters@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States)
2016-08-07
Using the 3rd-order Douglas-Kroll-Hess (DKH3) Hamiltonian, all-electron correlation consistent basis sets of double-, triple-, and quadruple-zeta quality have been developed for the lanthanide elements La through Lu. Basis sets designed for the recovery of valence correlation (defined here as 4f5s5p5d6s), cc-pVnZ-DK3, and outer-core correlation (valence + 4s4p4d), cc-pwCVnZ-DK3, are reported (n = D, T, and Q). Systematic convergence of both Hartree-Fock and correlation energies towards their respective complete basis set (CBS) limits are observed. Benchmark calculations of the first three ionization potentials (IPs) of La through Lu are reported at the DKH3 coupled cluster singles and doubles with perturbative triples, CCSD(T), level of theory, including effects of correlation down through the 4s electrons. Spin-orbit coupling is treated at the 2-component HF level. After extrapolation to the CBS limit, the average errors with respect to experiment were just 0.52, 1.14, and 4.24 kcal/mol for the 1st, 2nd, and 3rd IPs, respectively, compared to the average experimental uncertainties of 0.03, 1.78, and 2.65 kcal/mol, respectively. The new basis sets are also used in CCSD(T) benchmark calculations of the equilibrium geometries, atomization energies, and heats of formation for Gd{sub 2}, GdF, and GdF{sub 3}. Except for the equilibrium geometry and harmonic frequency of GdF, which are accurately known from experiment, all other calculated quantities represent significant improvements compared to the existing experimental quantities. With estimated uncertainties of about ±3 kcal/mol, the 0 K atomization energies (298 K heats of formation) are calculated to be (all in kcal/mol): 33.2 (160.1) for Gd{sub 2}, 151.7 (−36.6) for GdF, and 447.1 (−295.2) for GdF{sub 3}.
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.
Energy Technology Data Exchange (ETDEWEB)
Spackman, Peter R.; Karton, Amir, E-mail: amir.karton@uwa.edu.au [School of Chemistry and Biochemistry, The University of Western Australia, Perth, WA 6009 (Australia)
2015-05-15
Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/L{sup α} two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/or second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol{sup –1}. The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol{sup –1}.
International Nuclear Information System (INIS)
Spackman, Peter R.; Karton, Amir
2015-01-01
Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/L α two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/or second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol –1 . The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol –1
Conductance calculations with a wavelet basis set
DEFF Research Database (Denmark)
Thygesen, Kristian Sommer; Bollinger, Mikkel; Jacobsen, Karsten Wedel
2003-01-01
We present a method based on density functional theory (DFT) for calculating the conductance of a phase-coherent system. The metallic contacts and the central region where the electron scattering occurs, are treated on the same footing taking their full atomic and electronic structure into account....... The linear-response conductance is calculated from the Green's function which is represented in terms of a system-independent basis set containing wavelets with compact support. This allows us to rigorously separate the central region from the contacts and to test for convergence in a systematic way...
Anacker, Tony; Hill, J Grant; Friedrich, Joachim
2016-04-21
Minimal basis sets, denoted DSBSenv, based on the segmented basis sets of Ahlrichs and co-workers have been developed for use as environmental basis sets for the domain-specific basis set (DSBS) incremental scheme with the aim of decreasing the CPU requirements of the incremental scheme. The use of these minimal basis sets within explicitly correlated (F12) methods has been enabled by the optimization of matching auxiliary basis sets for use in density fitting of two-electron integrals and resolution of the identity. The accuracy of these auxiliary sets has been validated by calculations on a test set containing small- to medium-sized molecules. The errors due to density fitting are about 2-4 orders of magnitude smaller than the basis set incompleteness error of the DSBSenv orbital basis sets. Additional reductions in computational cost have been tested with the reduced DSBSenv basis sets, in which the highest angular momentum functions of the DSBSenv auxiliary basis sets have been removed. The optimized and reduced basis sets are used in the framework of the domain-specific basis set of the incremental scheme to decrease the computation time without significant loss of accuracy. The computation times and accuracy of the previously used environmental basis and that optimized in this work have been validated with a test set of medium- to large-sized systems. The optimized and reduced DSBSenv basis sets decrease the CPU time by about 15.4% and 19.4% compared with the old environmental basis and retain the accuracy in the absolute energy with standard deviations of 0.99 and 1.06 kJ/mol, respectively.
Setting clear expectations for safety basis development
International Nuclear Information System (INIS)
MORENO, M.R.
2003-01-01
DOE-RL has set clear expectations for a cost-effective approach for achieving compliance with the Nuclear Safety Management requirements (10 CFR 830, Nuclear Safety Rule) which will ensure long-term benefit to Hanford. To facilitate implementation of these expectations, tools were developed to streamline and standardize safety analysis and safety document development resulting in a shorter and more predictable DOE approval cycle. A Hanford Safety Analysis and Risk Assessment Handbook (SARAH) was issued to standardized methodologies for development of safety analyses. A Microsoft Excel spreadsheet (RADIDOSE) was issued for the evaluation of radiological consequences for accident scenarios often postulated for Hanford. A standard Site Documented Safety Analysis (DSA) detailing the safety management programs was issued for use as a means of compliance with a majority of 3009 Standard chapters. An in-process review was developed between DOE and the Contractor to facilitate DOE approval and provide early course correction. As a result of setting expectations and providing safety analysis tools, the four Hanford Site waste management nuclear facilities were able to integrate into one Master Waste Management Documented Safety Analysis (WM-DSA)
Groebner basis, resultants and the generalized Mandelbrot set
Energy Technology Data Exchange (ETDEWEB)
Geum, Young Hee [Centre of Research for Computational Sciences and Informatics in Biology, Bioindustry, Environment, Agriculture and Healthcare, University of Malaya, 50603 Kuala Lumpur (Malaysia)], E-mail: conpana@empal.com; Hare, Kevin G. [Department of Pure Mathematics, University of Waterloo, Waterloo, Ont., N2L 3G1 (Canada)], E-mail: kghare@math.uwaterloo.ca
2009-10-30
This paper demonstrates how the Groebner basis algorithm can be used for finding the bifurcation points in the generalized Mandelbrot set. It also shows how resultants can be used to find components of the generalized Mandelbrot set.
Groebner basis, resultants and the generalized Mandelbrot set
International Nuclear Information System (INIS)
Geum, Young Hee; Hare, Kevin G.
2009-01-01
This paper demonstrates how the Groebner basis algorithm can be used for finding the bifurcation points in the generalized Mandelbrot set. It also shows how resultants can be used to find components of the generalized Mandelbrot set.
Localized atomic basis set in the projector augmented wave method
DEFF Research Database (Denmark)
Larsen, Ask Hjorth; Vanin, Marco; Mortensen, Jens Jørgen
2009-01-01
We present an implementation of localized atomic-orbital basis sets in the projector augmented wave (PAW) formalism within the density-functional theory. The implementation in the real-space GPAW code provides a complementary basis set to the accurate but computationally more demanding grid...
Point Set Denoising Using Bootstrap-Based Radial Basis Function.
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Khang Jie Liew
Full Text Available This paper examines the application of a bootstrap test error estimation of radial basis functions, specifically thin-plate spline fitting, in surface smoothing. The presence of noisy data is a common issue of the point set model that is generated from 3D scanning devices, and hence, point set denoising is one of the main concerns in point set modelling. Bootstrap test error estimation, which is applied when searching for the smoothing parameters of radial basis functions, is revisited. The main contribution of this paper is a smoothing algorithm that relies on a bootstrap-based radial basis function. The proposed method incorporates a k-nearest neighbour search and then projects the point set to the approximated thin-plate spline surface. Therefore, the denoising process is achieved, and the features are well preserved. A comparison of the proposed method with other smoothing methods is also carried out in this study.
Point Set Denoising Using Bootstrap-Based Radial Basis Function.
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.
Quiney, H. M.; Glushkov, V. N.; Wilson, S.; Sabin,; Brandas, E
2001-01-01
A comparison is made of the accuracy achieved in finite difference and finite basis set approximations to the Dirac equation for the ground state of the hydrogen molecular ion. The finite basis set calculations are carried out using a distributed basis set of Gaussian functions the exponents and
Basis set approach in the constrained interpolation profile method
International Nuclear Information System (INIS)
Utsumi, T.; Koga, J.; Yabe, T.; Ogata, Y.; Matsunaga, E.; Aoki, T.; Sekine, M.
2003-07-01
We propose a simple polynomial basis-set that is easily extendable to any desired higher-order accuracy. This method is based on the Constrained Interpolation Profile (CIP) method and the profile is chosen so that the subgrid scale solution approaches the real solution by the constraints from the spatial derivative of the original equation. Thus the solution even on the subgrid scale becomes consistent with the master equation. By increasing the order of the polynomial, this solution quickly converges. 3rd and 5th order polynomials are tested on the one-dimensional Schroedinger equation and are proved to give solutions a few orders of magnitude higher in accuracy than conventional methods for lower-lying eigenstates. (author)
Basis set expansion for inverse problems in plasma diagnostic analysis
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.
Radiobiological basis for setting neutron radiation safety standards
International Nuclear Information System (INIS)
Straume, T.
1985-01-01
Present neutron standards, adopted more than 20 yr ago from a weak radiobiological data base, have been in doubt for a number of years and are currently under challenge. Moreover, recent dosimetric re-evaluations indicate that Hiroshima neutron doses may have been much lower than previously thought, suggesting that direct data for neutron-induced cancer in humans may in fact not be available. These recent developments make it urgent to determine the extent to which neutron cancer risk in man can be estimated from data that are available. Two approaches are proposed here that are anchored in particularly robust epidemiological and experimental data and appear most likely to provide reliable estimates of neutron cancer risk in man. The first approach uses gamma-ray dose-response relationships for human carcinogenesis, available from Nagasaki (Hiroshima data are also considered), together with highly characterized neutron and gamma-ray data for human cytogenetics. When tested against relevant experimental data, this approach either adequately predicts or somewhat overestimates neutron tumorigenesis (and mutagenesis) in animals. The second approach also uses the Nagasaki gamma-ray cancer data, but together with neutron RBEs from animal tumorigenesis studies. Both approaches give similar results and provide a basis for setting neutron radiation safety standards. They appear to be an improvement over previous approaches, including those that rely on highly uncertain maximum neutron RBEs and unnecessary extrapolations of gamma-ray data to very low doses. Results suggest that, at the presently accepted neutron dose limit of 0.5 rad/yr, the cancer mortality risk to radiation workers is not very different from accidental mortality risks to workers in various nonradiation occupations
Basis set expansion for inverse problems in plasma diagnostic analysis
Energy Technology Data Exchange (ETDEWEB)
Jones, B.; Ruiz, C. L. [Sandia National Laboratories, PO Box 5800, Albuquerque, New Mexico 87185 (United States)
2013-07-15
A basis set expansion method [V. Dribinski, A. Ossadtchi, V. A. Mandelshtam, and H. Reisler, Rev. Sci. Instrum. 73, 2634 (2002)] is applied to recover physical information about plasma radiation sources from instrument data, which has been forward transformed due to the nature of the measurement technique. This method provides a general approach for inverse problems, and we discuss two specific examples relevant to diagnosing fast z pinches on the 20–25 MA Z machine [M. E. Savage, L. F. Bennett, D. E. Bliss, W. T. Clark, R. S. Coats, J. M. Elizondo, K. R. LeChien, H. C. Harjes, J. M. Lehr, J. E. Maenchen, D. H. McDaniel, M. F. Pasik, T. D. Pointon, A. C. Owen, D. B. Seidel, D. L. Smith, B. S. Stoltzfus, K. W. Struve, W. A. Stygar, L. K. Warne, J. R. Woodworth, C. W. Mendel, K. R. Prestwich, R. W. Shoup, D. L. Johnson, J. P. Corley, K. C. Hodge, T. C. Wagoner, and P. E. Wakeland, in Proceedings of the Pulsed Power Plasma Sciences Conference (IEEE, 2007), p. 979]. First, Abel inversion of time-gated, self-emission x-ray images from a wire array implosion is studied. Second, we present an approach for unfolding neutron time-of-flight measurements from a deuterium gas puff z pinch to recover information about emission time history and energy distribution. Through these examples, we discuss how noise in the measured data limits the practical resolution of the inversion, and how the method handles discontinuities in the source function and artifacts in the projected image. We add to the method a propagation of errors calculation for estimating uncertainties in the inverted solution.
Feller, David; Dixon, David A
2018-03-08
Two recent papers in this journal called into question the suitability of the correlation consistent basis sets for density functional theory (DFT) calculations, because the sets were designed for correlated methods such as configuration interaction, perturbation theory, and coupled cluster theory. These papers focused on the ability of the correlation consistent and other basis sets to reproduce total energies, atomization energies, and dipole moments obtained from "quasi-exact" multiwavelet results. Undesirably large errors were observed for the correlation consistent basis sets. One of the papers argued that basis sets specifically optimized for DFT methods were "essential" for obtaining high accuracy. In this work we re-examined the performance of the correlation consistent basis sets by resolving problems with the previous calculations and by making more appropriate basis set choices for the alkali and alkaline-earth metals and second-row elements. When this is done, the statistical errors with respect to the benchmark values and with respect to DFT optimized basis sets are greatly reduced, especially in light of the relatively large intrinsic error of the underlying DFT method. When judged with respect to high-quality Feller-Peterson-Dixon coupled cluster theory atomization energies, the PBE0 DFT method used in the previous studies exhibits a mean absolute deviation more than a factor of 50 larger than the quintuple zeta basis set truncation error.
Dynamical pruning of static localized basis sets in time-dependent quantum dynamics
McCormack, D.A.
2006-01-01
We investigate the viability of dynamical pruning of localized basis sets in time-dependent quantum wave packet methods. Basis functions that have a very small population at any given time are removed from the active set. The basis functions themselves are time independent, but the set of active
On the performance of atomic natural orbital basis sets: A full configuration interaction study
International Nuclear Information System (INIS)
Illas, F.; Ricart, J.M.; Rubio, J.; Bagus, P.S.
1990-01-01
The performance of atomic natural orbital (ANO) basis sets has been studied by comparing self-consistant field (SCF) and full configuration interaction (CI) results obtained for the first row atoms and hydrides. The ANO results have been compared with those obtained using a segmented basis set containing the same number of contracted basis functions. The total energies obtained with the ANO basis sets are always lower than the one obtained by using the segmented one. However, for the hydrides, differential electronic correlation energy obtained with the ANO basis set may be smaller than the one recovered with the segmented set. We relate this poorer differential correlation energy for the ANO basis set to the fact that only one contracted d function is used for the ANO and segmented basis sets
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.
Sylvetsky, Nitai; Kesharwani, Manoj K; Martin, Jan M L
2017-10-07
We have developed a new basis set family, denoted as aug-cc-pVnZ-F12 (or aVnZ-F12 for short), for explicitly correlated calculations. The sets included in this family were constructed by supplementing the corresponding cc-pVnZ-F12 sets with additional diffuse functions on the higher angular momenta (i.e., additional d-h functions on non-hydrogen atoms and p-g on hydrogen atoms), optimized for the MP2-F12 energy of the relevant atomic anions. The new basis sets have been benchmarked against electron affinities of the first- and second-row atoms, the W4-17 dataset of total atomization energies, the S66 dataset of noncovalent interactions, the Benchmark Energy and Geometry Data Base water cluster subset, and the WATER23 subset of the GMTKN24 and GMTKN30 benchmark suites. The aVnZ-F12 basis sets displayed excellent performance, not just for electron affinities but also for noncovalent interaction energies of neutral and anionic species. Appropriate CABSs (complementary auxiliary basis sets) were explored for the S66 noncovalent interaction benchmark: between similar-sized basis sets, CABSs were found to be more transferable than generally assumed.
Multiple-scattering theory with a truncated basis set
International Nuclear Information System (INIS)
Zhang, X.; Butler, W.H.
1992-01-01
Multiple-scattering theory (MST) is an extremely efficient technique for calculating the electronic structure of an assembly of atoms. The wave function in MST is expanded in terms of spherical waves centered on each atom and indexed by their orbital and azimuthal quantum numbers, l and m. The secular equation which determines the characteristic energies can be truncated at a value of the orbital angular momentum l max , for which the higher angular momentum phase shifts, δ l (l>l max ), are sufficiently small. Generally, the wave-function coefficients which are calculated from the secular equation are also truncated at l max . Here we point out that this truncation of the wave function is not necessary and is in fact inconsistent with the truncation of the secular equation. A consistent procedure is described in which the states with higher orbital angular momenta are retained but with their phase shifts set to zero. We show that this treatment gives smooth, continuous, and correctly normalized wave functions and that the total charge density calculated from the corresponding Green function agrees with the Lloyd formula result. We also show that this augmented wave function can be written as a linear combination of Andersen's muffin-tin orbitals in the case of muffin-tin potentials, and can be used to generalize the muffin-tin orbital idea to full-cell potentals
Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures.
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.
International Nuclear Information System (INIS)
Chen Pingxing; Li Chengzu
2004-01-01
Nonlocality without entanglement is an interesting field. A manifestation of quantum nonlocality without entanglement is the possible local indistinguishability of orthogonal product states. In this paper we analyze the character of operators to distinguish the elements of a full product basis set in a multipartite system, and show that distinguishing perfectly these product bases needs only local projective measurements and classical communication, and these measurements cannot damage each product basis. Employing these conclusions one can discuss local distinguishability of the elements of any full product basis set easily. Finally we discuss the generalization of these results to the locally distinguishability of the elements of incomplete product basis set
New basis set for the prediction of the specific rotation in flexible biological molecules
DEFF Research Database (Denmark)
Baranowska-Łaczkowska, Angelika; Z. Łaczkowski, Krzysztof Z. Łaczkowski; Henriksen, Christian
2016-01-01
are compared to those obtained with the (d-)aug-cc-pVXZ (X = D, T and Q) basis sets of Dunning et al. The ORP values are in good overall agreement with the aug-cc-pVTZ results making the ORP a good basis set for routine TD-DFT optical rotation calculations of conformationally flexible molecules. The results...
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.
Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory
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.
Quantum Dynamics with Short-Time Trajectories and Minimal Adaptive Basis Sets.
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.
Molecular basis sets - a general similarity-based approach for representing chemical spaces.
Raghavendra, Akshay S; Maggiora, Gerald M
2007-01-01
A new method, based on generalized Fourier analysis, is described that utilizes the concept of "molecular basis sets" to represent chemical space within an abstract vector space. The basis vectors in this space are abstract molecular vectors. Inner products among the basis vectors are determined using an ansatz that associates molecular similarities between pairs of molecules with their corresponding inner products. Moreover, the fact that similarities between pairs of molecules are, in essentially all cases, nonzero implies that the abstract molecular basis vectors are nonorthogonal, but since the similarity of a molecule with itself is unity, the molecular vectors are normalized to unity. A symmetric orthogonalization procedure, which optimally preserves the character of the original set of molecular basis vectors, is used to construct appropriate orthonormal basis sets. Molecules can then be represented, in general, by sets of orthonormal "molecule-like" basis vectors within a proper Euclidean vector space. However, the dimension of the space can become quite large. Thus, the work presented here assesses the effect of basis set size on a number of properties including the average squared error and average norm of molecular vectors represented in the space-the results clearly show the expected reduction in average squared error and increase in average norm as the basis set size is increased. Several distance-based statistics are also considered. These include the distribution of distances and their differences with respect to basis sets of differing size and several comparative distance measures such as Spearman rank correlation and Kruscal stress. All of the measures show that, even though the dimension can be high, the chemical spaces they represent, nonetheless, behave in a well-controlled and reasonable manner. Other abstract vector spaces analogous to that described here can also be constructed providing that the appropriate inner products can be directly
Zaleśny, Robert; Baranowska-Łączkowska, Angelika; Medveď, Miroslav; Luis, Josep M
2015-09-08
In the present work, we perform an assessment of several property-oriented atomic basis sets in computing (hyper)polarizabilities with a focus on the vibrational contributions. Our analysis encompasses the Pol and LPol-ds basis sets of Sadlej and co-workers, the def2-SVPD and def2-TZVPD basis sets of Rappoport and Furche, and the ORP basis set of Baranowska-Łączkowska and Łączkowski. Additionally, we use the d-aug-cc-pVQZ and aug-cc-pVTZ basis sets of Dunning and co-workers to determine the reference estimates of the investigated electric properties for small- and medium-sized molecules, respectively. We combine these basis sets with ab initio post-Hartree-Fock quantum-chemistry approaches (including the coupled cluster method) to calculate electronic and nuclear relaxation (hyper)polarizabilities of carbon dioxide, formaldehyde, cis-diazene, and a medium-sized Schiff base. The primary finding of our study is that, among all studied property-oriented basis sets, only the def2-TZVPD and ORP basis sets yield nuclear relaxation (hyper)polarizabilities of small molecules with average absolute errors less than 5.5%. A similar accuracy for the nuclear relaxation (hyper)polarizabilites of the studied systems can also be reached using the aug-cc-pVDZ basis set (5.3%), although for more accurate calculations of vibrational contributions, i.e., average absolute errors less than 1%, the aug-cc-pVTZ basis set is recommended. It was also demonstrated that anharmonic contributions to first and second hyperpolarizabilities of a medium-sized Schiff base are particularly difficult to accurately predict at the correlated level using property-oriented basis sets. For instance, the value of the nuclear relaxation first hyperpolarizability computed at the MP2/def2-TZVPD level of theory is roughly 3 times larger than that determined using the aug-cc-pVTZ basis set. We link the failure of the def2-TZVPD basis set with the difficulties in predicting the first-order field
A Hartree–Fock study of the confined helium atom: Local and global basis set approaches
Energy Technology Data Exchange (ETDEWEB)
Young, Toby D., E-mail: tyoung@ippt.pan.pl [Zakład Metod Komputerowych, Instytut Podstawowych Prolemów Techniki Polskiej Akademia Nauk, ul. Pawińskiego 5b, 02-106 Warszawa (Poland); Vargas, Rubicelia [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico); Garza, Jorge, E-mail: jgo@xanum.uam.mx [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico)
2016-02-15
Two different basis set methods are used to calculate atomic energy within Hartree–Fock theory. The first is a local basis set approach using high-order real-space finite elements and the second is a global basis set approach using modified Slater-type orbitals. These two approaches are applied to the confined helium atom and are compared by calculating one- and two-electron contributions to the total energy. As a measure of the quality of the electron density, the cusp condition is analyzed. - Highlights: • Two different basis set methods for atomic Hartree–Fock theory. • Galerkin finite element method and modified Slater-type orbitals. • Confined atom model (helium) under small-to-extreme confinement radii. • Detailed analysis of the electron wave-function and the cusp condition.
The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths
DEFF Research Database (Denmark)
Cabrera-Trujillo, Remigio; Sabin, John R.; Oddershede, Jens
1999-01-01
Fulfillment of the Bethe sum rule may be construed as a measure of basis set quality for atomic and molecular properties involving the generalized oscillator strength distribution. It is first shown that, in the case of a complete basis, the Bethe sum rule is fulfilled exactly in the random phase...
Energy optimized Gaussian basis sets for the atoms T1 - Rn
International Nuclear Information System (INIS)
Faegri, K. Jr.
1987-01-01
Energy optimized Gaussian basis sets have been derived for the atoms Tl-Rn. Two sets are presented - a (20,16,10,6) set and a (22,17,13,8) set. The smallest sets yield atomic energies 107 to 123 mH above the numerical Hartree-Fock values, while the larger sets give energies 11 mH above the numerical results. Energy trends from the smaller sets indicate that reduced shielding by p-electrons may place a greater demand on the flexibility of d- and f-orbital description for the lighter elements of the series
A two-center-oscillator-basis as an alternative set for heavy ion processes
International Nuclear Information System (INIS)
Tornow, V.; Reinhard, P.G.; Drechsel, D.
1977-01-01
The two-center-oscillator-basis, which is constructed from harmonic oscillator wave functions developing about two different centers, suffers from numerical problems at small center separations due to the overcompleteness of the set. In order to overcome these problems we admix higer oscillator wave functions before the orthogonalization, or antisymmetrization resp. This yields a numerically stable basis set at each center separation. The results obtained for the potential energy suface are comparable with the results of more elaborate models. (orig.) [de
Plumley, Joshua A.; Dannenberg, J. J.
2011-01-01
We evaluate the performance of nine functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-DFT molecular orbital calculations and to experimenta...
On sets of vectors of a finite vector space in which every subset of basis size is a basis II
Ball, Simeon; De Beule, Jan
2012-01-01
This article contains a proof of the MDS conjecture for k a parts per thousand currency sign 2p - 2. That is, that if S is a set of vectors of in which every subset of S of size k is a basis, where q = p (h) , p is prime and q is not and k a parts per thousand currency sign 2p - 2, then |S| a parts per thousand currency sign q + 1. It also contains a short proof of the same fact for k a parts per thousand currency sign p, for all q.
International Nuclear Information System (INIS)
Kari, R.E.; Mezey, P.G.; Csizmadia, I.G.
1975-01-01
Expressions are given for calculating the energy gradient vector in the exponent space of Gaussian basis sets and a technique to optimize orbital exponents using the method of conjugate gradients is described. The method is tested on the (9/sups/5/supp/) Gaussian basis space and optimum exponents are determined for the carbon atom. The analysis of the results shows that the calculated one-electron properties converge more slowly to their optimum values than the total energy converges to its optimum value. In addition, basis sets approximating the optimum total energy very well can still be markedly improved for the prediction of one-electron properties. For smaller basis sets, this improvement does not warrant the necessary expense
Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets
DEFF Research Database (Denmark)
Oddershede, Jens; Ogilvie, John F.; Sauer, Stephan P. A.
2017-01-01
Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases, but that the conver......Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases......, but that the convergence towards the final results with increasing excitation energies included in the sum over states is slower in the basis-set cases when we use the best basis. We argue also that this conclusion most likely holds also for larger atoms or molecules....
Energy Technology Data Exchange (ETDEWEB)
Feller, D.F.
1979-01-01
The behavior of the two exponential parameters in an even-tempered gaussian basis set is investigated as the set optimally approaches an integral transform representation of the radial portion of atomic and molecular orbitals. This approach permits a highly accurate assessment of the Hartree-Fock limit for atoms and molecules.
Massobrio, C
2003-01-01
Density functional theory, in combination with a) a careful choice of the exchange-correlation part of the total energy and b) localized basis sets for the electronic orbital, has become the method of choice for calculating the exchange-couplings in magnetic molecular complexes. Orbital expansion on plane waves can be seen as an alternative basis set especially suited to allow optimization of newly synthesized materials of unknown geometries. However, little is known on the predictive power of this scheme to yield quantitative values for exchange coupling constants J as small as a few hundredths of eV (50-300 cm sup - sup 1). We have used density functional theory and a plane waves basis set to calculate the exchange couplings J of three homodinuclear Cu-based molecular complexes with experimental values ranging from +40 cm sup - sup 1 to -300 cm sup - sup 1. The plane waves basis set proves as accurate as the localized basis set, thereby suggesting that this approach can be reliably employed to predict and r...
International Nuclear Information System (INIS)
Massobrio, C.; Ruiz, E.
2003-01-01
Density functional theory, in combination with a) a careful choice of the exchange-correlation part of the total energy and b) localized basis sets for the electronic orbital, has become the method of choice for calculating the exchange-couplings in magnetic molecular complexes. Orbital expansion on plane waves can be seen as an alternative basis set especially suited to allow optimization of newly synthesized materials of unknown geometries. However, little is known on the predictive power of this scheme to yield quantitative values for exchange coupling constants J as small as a few hundredths of eV (50-300 cm -1 ). We have used density functional theory and a plane waves basis set to calculate the exchange couplings J of three homodinuclear Cu-based molecular complexes with experimental values ranging from +40 cm -1 to -300 cm -1 . The plane waves basis set proves as accurate as the localized basis set, thereby suggesting that this approach can be reliably employed to predict and rationalize the magnetic properties of molecular-based materials. (author)
International Nuclear Information System (INIS)
Woon, D.E.; Dunning, T.H. Jr.
1994-01-01
An accurate description of the electrical properties of atoms and molecules is critical for quantitative predictions of the nonlinear properties of molecules and of long-range atomic and molecular interactions between both neutral and charged species. We report a systematic study of the basis sets required to obtain accurate correlated values for the static dipole (α 1 ), quadrupole (α 2 ), and octopole (α 3 ) polarizabilities and the hyperpolarizability (γ) of the rare gas atoms He, Ne, and Ar. Several methods of correlation treatment were examined, including various orders of Moller--Plesset perturbation theory (MP2, MP3, MP4), coupled-cluster theory with and without perturbative treatment of triple excitations [CCSD, CCSD(T)], and singles and doubles configuration interaction (CISD). All of the basis sets considered here were constructed by adding even-tempered sets of diffuse functions to the correlation consistent basis sets of Dunning and co-workers. With multiply-augmented sets we find that the electrical properties of the rare gas atoms converge smoothly to values that are in excellent agreement with the available experimental data and/or previously computed results. As a further test of the basis sets presented here, the dipole polarizabilities of the F - and Cl - anions and of the HCl and N 2 molecules are also reported
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
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.
On the use of Locally Dense Basis Sets in the Calculation of EPR Hyperfine Couplings
DEFF Research Database (Denmark)
Hedegård, Erik D.; Sauer, Stephan P. A.; Milhøj, Birgitte O.
2013-01-01
The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site in the c......The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site...
On the use of locally dense basis sets in the calculation of EPR hyperfine couplings
DEFF Research Database (Denmark)
Milhøj, Birgitte Olai; Hedegård, Erik D.; Sauer, Stephan P. A.
2013-01-01
The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site in the c......The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site...
Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni
Shuttleworth, I.G.
2015-01-01
© 2015 Elsevier Ltd. All rights reserved. The effect of basis set superposition error (BSSE) and effective strategies for the minimisation have been investigated using the SIESTA-LCAO DFT package. Variation of the energy shift parameter ΔEPAO has been shown to reduce BSSE for bulk Au and Ni and across their oxygenated surfaces. Alternative strategies based on either the expansion or contraction of the basis set have been shown to be ineffective in reducing BSSE. Comparison of the binding energies for the surface systems obtained using LCAO were compared with BSSE-free plane wave energies.
Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni
Shuttleworth, I.G.
2015-11-01
© 2015 Elsevier Ltd. All rights reserved. The effect of basis set superposition error (BSSE) and effective strategies for the minimisation have been investigated using the SIESTA-LCAO DFT package. Variation of the energy shift parameter ΔEPAO has been shown to reduce BSSE for bulk Au and Ni and across their oxygenated surfaces. Alternative strategies based on either the expansion or contraction of the basis set have been shown to be ineffective in reducing BSSE. Comparison of the binding energies for the surface systems obtained using LCAO were compared with BSSE-free plane wave energies.
Magnetic anisotropy basis sets for epitaxial (110) and (111) REFe2 nanofilms
International Nuclear Information System (INIS)
Bowden, G J; Martin, K N; Fox, A; Rainford, B D; Groot, P A J de
2008-01-01
Magnetic anisotropy basis sets for the cubic Laves phase rare earth intermetallic REFe 2 compounds are discussed in some detail. Such compounds can be either free standing, or thin films grown in either (110) or (111) mode using molecular beam epitaxy. For the latter, it is useful to rotate to a new coordinate system where the z-axis coincides with the growth axes of the film. In this paper, three symmetry adapted basis sets are given, for multi-pole moments up to n = 12. These sets can be used for free-standing compounds and for (110) and (111) epitaxial films. In addition, the distortion of REFe 2 films, grown on sapphire substrates, is also considered. The distortions are different for the (110) and (111) films. Strain-induced harmonic sets are given for both specific and general distortions. Finally, some predictions are made concerning the preferred direction of easy magnetization in (111) molecular beam epitaxy grown REFe 2 films
Accurate Conformational Energy Differences of Carbohydrates: A Complete Basis Set Extrapolation
Czech Academy of Sciences Publication Activity Database
Csonka, G. I.; Kaminský, Jakub
2011-01-01
Roč. 7, č. 4 (2011), s. 988-997 ISSN 1549-9618 Institutional research plan: CEZ:AV0Z40550506 Keywords : MP2 * basis set extrapolation * saccharides Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.215, year: 2011
Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set
Paschoal, D.; Fonseca Guerra, C.; de Oliveira, M.A.L.; Ramalho, T.C.; Dos Santos, H.F.
2016-01-01
Predicting NMR properties is a valuable tool to assist the experimentalists in the characterization of molecular structure. For heavy metals, such as Pt-195, only a few computational protocols are available. In the present contribution, all-electron Gaussian basis sets, suitable to calculate the
Incomplete basis-set problem. V. Application of CIBS to many-electron systems
International Nuclear Information System (INIS)
McDowell, K.; Lewis, L.
1982-01-01
Five versions of CIBS (corrections to an incomplete basis set) theory are used to compute first and second corrections to Roothaan--Hartree--Fock energies via expansion of a given basis set. Version one is an order by order perturbation approximation which neglects virtual orbitals; version two is a full CIBS expansion which neglects virtual orbitals; version three is an order by order perturbation approximation which includes virtual orbitals; version four is a full CIBS expansion which includes orthogonalization to virtual orbitals but neglects virtual orbital coupling terms; and version five is a full CIBS expansion with inclusion of coupling to virtual orbitals. Results are presented for the atomic and molecular systems He, Be, H 2 , LiH, Li 2 , and H 2 O. Version five is shown to produce a corrected Hartree--Fock energy which is essentially in agreement with a comparable SCF result using the same expanded basis set. Versions one through four yield varying degrees of agreement; however, it is evident that the effect of the virtual orbitals must be included. From the results, CIBS version five is shown to be a viable quantitative procedure which can be used to expand or to study the use of basis sets in quantum chemistry
Energy Technology Data Exchange (ETDEWEB)
Borges, A.; Solomon, G. C. [Department of Chemistry and Nano-Science Center, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen Ø (Denmark)
2016-05-21
Single molecule conductance measurements are often interpreted through computational modeling, but the complexity of these calculations makes it difficult to directly link them to simpler concepts and models. Previous work has attempted to make this connection using maximally localized Wannier functions and symmetry adapted basis sets, but their use can be ambiguous and non-trivial. Starting from a Hamiltonian and overlap matrix written in a hydrogen-like basis set, we demonstrate a simple approach to obtain a new basis set that is chemically more intuitive and allows interpretation in terms of simple concepts and models. By diagonalizing the Hamiltonians corresponding to each atom in the molecule, we obtain a basis set that can be partitioned into pseudo-σ and −π and allows partitioning of the Landuaer-Büttiker transmission as well as create simple Hückel models that reproduce the key features of the full calculation. This method provides a link between complex calculations and simple concepts and models to provide intuition or extract parameters for more complex model systems.
An editor for the maintenance and use of a bank of contracted Gaussian basis set functions
International Nuclear Information System (INIS)
Taurian, O.E.
1984-01-01
A bank of basis sets to be used in ab-initio calculations has been created. The bases are sets of contracted Gaussian type orbitals to be used as input to any molecular integral package. In this communication we shall describe the organization of the bank and a portable editor program which was designed for its maintenance and use. This program is operated by commands and it may be used to obtain any kind of information about the bases in the bank as well as to produce output to be directly used as input for different integral programs. The editor may also be used to format basis sets in the conventional way utilized in publications, as well as to generate a complete, or partial, manual of the contents of the bank if so desired. (orig.)
First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.
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.
Pseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST
Energy Technology Data Exchange (ETDEWEB)
Torralba, A S; Brazdova, V; Gillan, M J; Bowler, D R [Materials Simulation Laboratory, UCL, Gower Street, London WC1E 6BT (United Kingdom); Todorovic, M; Miyazaki, T [National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan); Choudhury, R [London Centre for Nanotechnology, UCL, 17-19 Gordon Street, London WC1H 0AH (United Kingdom)], E-mail: david.bowler@ucl.ac.uk
2008-07-23
Various aspects of the implementation of pseudo-atomic orbitals (PAOs) as basis functions for the linear scaling CONQUEST code are presented. Preliminary results for the assignment of a large set of PAOs to a smaller space of support functions are encouraging, and an important related proof on the necessary symmetry of the support functions is shown. Details of the generation and integration schemes for the PAOs are also given.
International Nuclear Information System (INIS)
Mao, Yuezhi; Horn, Paul R.; Mardirossian, Narbe; Head-Gordon, Teresa; Skylaris, Chris-Kriton; Head-Gordon, Martin
2016-01-01
Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set produces <0.15 kcal/mol root-mean-square deviations for most of the tested TC datasets, and <0.1 kcal/mol for most of the NC datasets. The performance of density functionals near the basis set limit can be even better reproduced. With further improvement to its implementation, MAB-SCF (PC) is a promising lower-cost substitute for conventional large-basis calculations as a method to approach the basis set limit of modern density functionals.
Hellweg, Arnim; Rappoport, Dmitrij
2015-01-14
We report optimized auxiliary basis sets for use with the Karlsruhe segmented contracted basis sets including moderately diffuse basis functions (Rappoport and Furche, J. Chem. Phys., 2010, 133, 134105) in resolution-of-the-identity (RI) post-self-consistent field (post-SCF) computations for the elements H-Rn (except lanthanides). The errors of the RI approximation using optimized auxiliary basis sets are analyzed on a comprehensive test set of molecules containing the most common oxidation states of each element and do not exceed those of the corresponding unaugmented basis sets. During these studies an unsatisfying performance of the def2-SVP and def2-QZVPP auxiliary basis sets for Barium was found and improved sets are provided. We establish the versatility of the def2-SVPD, def2-TZVPPD, and def2-QZVPPD basis sets for RI-MP2 and RI-CC (coupled-cluster) energy and property calculations. The influence of diffuse basis functions on correlation energy, basis set superposition error, atomic electron affinity, dipole moments, and computational timings is evaluated at different levels of theory using benchmark sets and showcase examples.
Current-voltage curves for molecular junctions computed using all-electron basis sets
International Nuclear Information System (INIS)
Bauschlicher, Charles W.; Lawson, John W.
2006-01-01
We present current-voltage (I-V) curves computed using all-electron basis sets on the conducting molecule. The all-electron results are very similar to previous results obtained using effective core potentials (ECP). A hybrid integration scheme is used that keeps the all-electron calculations cost competitive with respect to the ECP calculations. By neglecting the coupling of states to the contacts below a fixed energy cutoff, the density matrix for the core electrons can be evaluated analytically. The full density matrix is formed by adding this core contribution to the valence part that is evaluated numerically. Expanding the definition of the core in the all-electron calculations significantly reduces the computational effort and, up to biases of about 2 V, the results are very similar to those obtained using more rigorous approaches. The convergence of the I-V curves and transmission coefficients with respect to basis set is discussed. The addition of diffuse functions is critical in approaching basis set completeness
Geminal embedding scheme for optimal atomic basis set construction in correlated calculations
Energy Technology Data Exchange (ETDEWEB)
Sorella, S., E-mail: sorella@sissa.it [International School for Advanced Studies (SISSA), Via Beirut 2-4, 34014 Trieste, Italy and INFM Democritos National Simulation Center, Trieste (Italy); Devaux, N.; Dagrada, M., E-mail: mario.dagrada@impmc.upmc.fr [Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France); Mazzola, G., E-mail: gmazzola@phys.ethz.ch [Theoretische Physik, ETH Zurich, 8093 Zurich (Switzerland); Casula, M., E-mail: michele.casula@impmc.upmc.fr [CNRS and Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France)
2015-12-28
We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wave function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen.
International Nuclear Information System (INIS)
Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook; Kim, Woo Youn
2015-01-01
We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal to 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems
Directory of Open Access Journals (Sweden)
Vesko Drašković
2008-08-01
Full Text Available According to the World Health Organization’s data, obesity is one of the main risk factors for the human health, especially in so called “mature age”, that is in forties and fiftees of the human’s life. There are many causes of obesity, and the most common ones are unadequate or excessive nutrition, low quality food rich in fats and highly caloric sweetener, unsufficient physical activity – hypokinesy, but also technical and technological development of the modern World (TV, cell phones, elevators, cars etc.. The objective of this research is to define the obesity of adults living in the urban settings through BMI (body mass index and to create, on the basis of these findings, the basis for different applications of the recreational sports programme.
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.
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
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
International Nuclear Information System (INIS)
Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas
2015-01-01
A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of “low-cost” electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT
Symmetry-adapted basis sets automatic generation for problems in chemistry and physics
Avery, John Scales; Avery, James Emil
2012-01-01
In theoretical physics, theoretical chemistry and engineering, one often wishes to solve partial differential equations subject to a set of boundary conditions. This gives rise to eigenvalue problems of which some solutions may be very difficult to find. For example, the problem of finding eigenfunctions and eigenvalues for the Hamiltonian of a many-particle system is usually so difficult that it requires approximate methods, the most common of which is expansion of the eigenfunctions in terms of basis functions that obey the boundary conditions of the problem. The computational effort needed
DEFF Research Database (Denmark)
Silva-Junior, Mario R.; Sauer, Stephan P. A.; Schreiber, Marko
2010-01-01
Vertical electronic excitation energies and one-electron properties of 28 medium-sized molecules from a previously proposed benchmark set are revisited using the augmented correlation-consistent triple-zeta aug-cc-pVTZ basis set in CC2, CCSDR(3), and CC3 calculations. The results are compared...... to those obtained previously with the smaller TZVP basis set. For each of the three coupled cluster methods, a correlation coefficient greater than 0.994 is found between the vertical excitation energies computed with the two basis sets. The deviations of the CC2 and CCSDR(3) results from the CC3 reference...... values are very similar for both basis sets, thus confirming previous conclusions on the intrinsic accuracy of CC2 and CCSDR(3). This similarity justifies the use of CC2- or CCSDR(3)-based corrections to account for basis set incompleteness in CC3 studies of vertical excitation energies. For oscillator...
Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets
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%.
MRD-CI potential surfaces using balanced basis sets. IV. The H2 molecule and the H3 surface
International Nuclear Information System (INIS)
Wright, J.S.; Kruus, E.
1986-01-01
The utility of midbond functions in molecular calculations was tested in two cases where the correct results are known: the H 2 potential curve and the collinear H 3 potential surface. For H 2 , a variety of basis sets both with and without bond functions was compared to the exact nonrelativistic potential curve of Kolos and Wolniewicz [J. Chem. Phys. 43, 2429 (1965)]. It was found that optimally balanced basis sets at two levels of quality were the double zeta single polarization plus sp bond function basis (BF1) and the triple zeta double polarization plus two sets of sp bond function basis (BF2). These gave bond dissociation energies D/sub e/ = 4.7341 and 4.7368 eV, respectively (expt. 4.7477 eV). Four basis sets were tested for basis set superposition errors, which were found to be small relative to basis set incompleteness and therefore did not affect any conclusions regarding basis set balance. Basis sets BF1 and BF2 were used to construct potential surfaces for collinear H 3 , along with the corresponding basis sets DZ*P and TZ*PP which contain no bond functions. Barrier heights of 12.52, 10.37, 10.06, and 9.96 kcal/mol were obtained for basis sets DZ*P, TZ*PP, BF1, and BF2, respectively, compared to an estimated limiting value of 9.60 kcal/mol. Difference maps, force constants, and relative rms deviations show that the bond functions improve the surface shape as well as the barrier height
Polarization functions for the modified m6-31G basis sets for atoms Ga through Kr.
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.
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...
Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set
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.
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.
Energy Technology Data Exchange (ETDEWEB)
Hsu, Po Jen; Lai, S. K., E-mail: sklai@coll.phy.ncu.edu.tw [Complex Liquids Laboratory, Department of Physics, National Central University, Chungli 320, Taiwan and Molecular Science and Technology Program, Taiwan International Graduate Program, Academia Sinica, Taipei 115, Taiwan (China); Rapallo, Arnaldo [Istituto per lo Studio delle Macromolecole (ISMAC) Consiglio Nazionale delle Ricerche (CNR), via E. Bassini 15, C.A.P 20133 Milano (Italy)
2014-03-14
Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible synthetic polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit
International Nuclear Information System (INIS)
Hsu, Po Jen; Lai, S. K.; Rapallo, Arnaldo
2014-01-01
Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible synthetic polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit
Numerical Aspects of Atomic Physics: Helium Basis Sets and Matrix Diagonalization
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.
On the effects of basis set truncation and electron correlation in conformers of 2-hydroxy-acetamide
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.
The Raman Spectrum of the Squarate (C4O4-2 Anion: An Ab Initio Basis Set Dependence Study
Directory of Open Access Journals (Sweden)
Miranda Sandro G. de
2002-01-01
Full Text Available The Raman excitation profile of the squarate anion, C4O4-2 , was calculated using ab initio methods at the Hartree-Fock using Linear Response Theory (LRT for six excitation frequencies: 632.5, 514.5, 488.0, 457.9, 363.8 and 337.1 nm. Five basis set functions (6-31G*, 6-31+G*, cc-pVDZ, aug-cc-pVDZ and Sadlej's polarizability basis set were investigated aiming to evaluate the performance of the 6-31G* set for numerical convergence and computational cost in relation to the larger basis sets. All basis sets reproduce the main spectroscopic features of the Raman spectrum of this anion for the excitation interval investigated. The 6-31G* basis set presented, on average, the same accuracy of numerical results as the larger sets but at a fraction of the computational cost showing that it is suitable for the theoretical investigation of the squarate dianion and its complexes and derivatives.
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.
Expressing clinical data sets with openEHR archetypes: a solid basis for ubiquitous computing.
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.
Basis set effects on the energy and hardness profiles of the ...
Indian Academy of Sciences (India)
Unknown
maximum hardness principle (MHP); spurious stationary points; hydrogen fluoride dimer. 1. Introduction ... This error can be solved when accounting for the basis ..... DURSI for financial support through the Distinguished. University Research ...
International Nuclear Information System (INIS)
Kollmar, Christian; Neese, Frank
2014-01-01
The role of the static Kohn-Sham (KS) response function describing the response of the electron density to a change of the local KS potential is discussed in both the theory of the optimized effective potential (OEP) and the so-called inverse Kohn-Sham problem involving the task to find the local KS potential for a given electron density. In a general discussion of the integral equation to be solved in both cases, it is argued that a unique solution of this equation can be found even in case of finite atomic orbital basis sets. It is shown how a matrix representation of the response function can be obtained if the exchange-correlation potential is expanded in terms of a Schmidt-orthogonalized basis comprising orbitals products of occupied and virtual orbitals. The viability of this approach in both OEP theory and the inverse KS problem is illustrated by numerical examples
International Nuclear Information System (INIS)
Caravaca, M A; Casali, R A
2005-01-01
The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 2 1 /c, Pbca, Pnma, Fm3m, P4 2 nmc and Pa3 phases of HfO 2 . Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 2 1 /c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8?GPa for P2 1 /c → Pbca and Pbca → Pnma, respectively, in accordance with different high pressure experimental values
Energy Technology Data Exchange (ETDEWEB)
Caravaca, M A [Facultad de Ingenieria, Universidad Nacional del Nordeste, Avenida Las Heras 727, 3500-Resistencia (Argentina); Casali, R A [Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avenida Libertad, 5600-Corrientes (Argentina)
2005-09-21
The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 2{sub 1}/c, Pbca, Pnma, Fm3m, P4{sub 2}nmc and Pa3 phases of HfO{sub 2}. Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 2{sub 1}/c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8?GPa for P2{sub 1}/c {yields} Pbca and Pbca {yields} Pnma, respectively, in accordance with different high pressure experimental values.
International Nuclear Information System (INIS)
Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon
2015-01-01
The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF − and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN + , and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects
Energy Technology Data Exchange (ETDEWEB)
Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave., Urbana, Illinois 61801 (United States)
2015-06-07
The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF{sup −} and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN{sup +}, and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects.
Simulating the oxygen content of ambient organic aerosol with the 2D volatility basis set
Directory of Open Access Journals (Sweden)
B. N. Murphy
2011-08-01
Full Text Available A module predicting the oxidation state of organic aerosol (OA has been developed using the two-dimensional volatility basis set (2D-VBS framework. This model is an extension of the 1D-VBS framework and tracks saturation concentration and oxygen content of organic species during their atmospheric lifetime. The host model, a one-dimensional Lagrangian transport model, is used to simulate air parcels arriving at Finokalia, Greece during the Finokalia Aerosol Measurement Experiment in May 2008 (FAME-08. Extensive observations were collected during this campaign using an aerosol mass spectrometer (AMS and a thermodenuder to determine the chemical composition and volatility, respectively, of the ambient OA. Although there are several uncertain model parameters, the consistently high oxygen content of OA measured during FAME-08 (O:C = 0.8 can help constrain these parameters and elucidate OA formation and aging processes that are necessary for achieving the high degree of oxygenation observed. The base-case model reproduces observed OA mass concentrations (measured mean = 3.1 μg m^{−3}, predicted mean = 3.3 μg m^{−3} and O:C (predicted O:C = 0.78 accurately. A suite of sensitivity studies explore uncertainties due to (1 the anthropogenic secondary OA (SOA aging rate constant, (2 assumed enthalpies of vaporization, (3 the volatility change and number of oxygen atoms added for each generation of aging, (4 heterogeneous chemistry, (5 the oxidation state of the first generation of compounds formed from SOA precursor oxidation, and (6 biogenic SOA aging. Perturbations in most of these parameters do impact the ability of the model to predict O:C well throughout the simulation period. By comparing measurements of the O:C from FAME-08, several sensitivity cases including a high oxygenation case, a low oxygenation case, and biogenic SOA aging case are found to unreasonably depict OA aging, keeping in mind that this study does not consider
International Nuclear Information System (INIS)
Varandas, A.J.C.
1980-01-01
A suggestion is made for using the zeroth-order exchange term, at the one-exchange level, in the perturbation development of the interaction energy as a criterion for optmizing the atomic basis sets in interatomic force calculations. The approach is illustrated for the case of two helium atoms. (orig.)
Czech Academy of Sciences Publication Activity Database
Zahradník, Rudolf; Šroubková, Libuše
2005-01-01
Roč. 104, č. 1 (2005), s. 52-63 ISSN 0020-7608 Institutional research plan: CEZ:AV0Z40400503 Keywords : intermolecular complexes * van der Waals species * ab initio calculations * complete basis set values * estimates Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.192, year: 2005
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.
Brandenburg, Jan Gerit; Alessio, Maristella; Civalleri, Bartolomeo; Peintinger, Michael F; Bredow, Thomas; Grimme, Stefan
2013-09-26
We extend the previously developed geometrical correction for the inter- and intramolecular basis set superposition error (gCP) to periodic density functional theory (DFT) calculations. We report gCP results compared to those from the standard Boys-Bernardi counterpoise correction scheme and large basis set calculations. The applicability of the method to molecular crystals as the main target is tested for the benchmark set X23. It consists of 23 noncovalently bound crystals as introduced by Johnson et al. (J. Chem. Phys. 2012, 137, 054103) and refined by Tkatchenko et al. (J. Chem. Phys. 2013, 139, 024705). In order to accurately describe long-range electron correlation effects, we use the standard atom-pairwise dispersion correction scheme DFT-D3. We show that a combination of DFT energies with small atom-centered basis sets, the D3 dispersion correction, and the gCP correction can accurately describe van der Waals and hydrogen-bonded crystals. Mean absolute deviations of the X23 sublimation energies can be reduced by more than 70% and 80% for the standard functionals PBE and B3LYP, respectively, to small residual mean absolute deviations of about 2 kcal/mol (corresponding to 13% of the average sublimation energy). As a further test, we compute the interlayer interaction of graphite for varying distances and obtain a good equilibrium distance and interaction energy of 6.75 Å and -43.0 meV/atom at the PBE-D3-gCP/SVP level. We fit the gCP scheme for a recently developed pob-TZVP solid-state basis set and obtain reasonable results for the X23 benchmark set and the potential energy curve for water adsorption on a nickel (110) surface.
Typed Sets as a Basis for Object-Oriented Database Schemas
Balsters, H.; de By, R.A.; Zicari, R.
The object-oriented data model TM is a language that is based on the formal theory of FM, a typed language with object-oriented features such as attributes and methods in the presence of subtyping. The general (typed) set constructs of FM allow one to deal with (database) constraints in TM. The
International Nuclear Information System (INIS)
Lazariev, A; Graveron-Demilly, D; Allouche, A-R; Aubert-Frécon, M; Fauvelle, F; Piotto, M; Elbayed, K; Namer, I-J; Van Ormondt, D
2011-01-01
High-resolution magic angle spinning (HRMAS) nuclear magnetic resonance (NMR) is playing an increasingly important role for diagnosis. This technique enables setting up metabolite profiles of ex vivo pathological and healthy tissue. The need to monitor diseases and pharmaceutical follow-up requires an automatic quantitation of HRMAS 1 H signals. However, for several metabolites, the values of chemical shifts of proton groups may slightly differ according to the micro-environment in the tissue or cells, in particular to its pH. This hampers the accurate estimation of the metabolite concentrations mainly when using quantitation algorithms based on a metabolite basis set: the metabolite fingerprints are not correct anymore. In this work, we propose an accurate method coupling quantum mechanical simulations and quantitation algorithms to handle basis-set changes. The proposed algorithm automatically corrects mismatches between the signals of the simulated basis set and the signal under analysis by maximizing the normalized cross-correlation between the mentioned signals. Optimized chemical shift values of the metabolites are obtained. This method, QM-QUEST, provides more robust fitting while limiting user involvement and respects the correct fingerprints of metabolites. Its efficiency is demonstrated by accurately quantitating 33 signals from tissue samples of human brains with oligodendroglioma, obtained at 11.7 tesla. The corresponding chemical shift changes of several metabolites within the series are also analyzed
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.
Many-Body Energy Decomposition with Basis Set Superposition Error Corrections.
Mayer, István; Bakó, Imre
2017-05-09
The problem of performing many-body decompositions of energy is considered in the case when BSSE corrections are also performed. It is discussed that the two different schemes that have been proposed go back to the two different interpretations of the original Boys-Bernardi counterpoise correction scheme. It is argued that from the physical point of view the "hierarchical" scheme of Valiron and Mayer should be preferred and not the scheme recently discussed by Ouyang and Bettens, because it permits the energy of the individual monomers and all the two-body, three-body, etc. energy components to be free of unphysical dependence on the arrangement (basis functions) of other subsystems in the cluster.
Investigation of confined hydrogen atom in spherical cavity, using B-splines basis set
Directory of Open Access Journals (Sweden)
M Barezi
2011-03-01
Full Text Available Studying confined quantum systems (CQS is very important in nano technology. One of the basic CQS is a hydrogen atom confined in spherical cavity. In this article, eigenenergies and eigenfunctions of hydrogen atom in spherical cavity are calculated, using linear variational method. B-splines are used as basis functions, which can easily construct the trial wave functions with appropriate boundary conditions. The main characteristics of B-spline are its high localization and its flexibility. Besides, these functions have numerical stability and are able to spend high volume of calculation with good accuracy. The energy levels as function of cavity radius are analyzed. To check the validity and efficiency of the proposed method, extensive convergence test of eigenenergies in different cavity sizes has been carried out.
Efficient G0W0 using localized basis sets: a benchmark for molecules
Koval, Petr; Per Ljungberg, Mathias; Sanchez-Portal, Daniel
Electronic structure calculations within Hedin's GW approximation are becoming increasingly accessible to the community. In particular, as it has been shown earlier and we confirm by calculations using our MBPT_LCAO package, the computational cost of the so-called G0W0 can be made comparable to the cost of a regular Hartree-Fock calculation. In this work, we study the performance of our new implementation of G0W0 to reproduce the ionization potentials of all 117 closed-shell molecules belonging to the G2/97 test set, using a pseudo-potential starting point provided by the popular density-functional package SIESTA. Moreover, the ionization potentials and electron affinities of a set of 24 acceptor molecules are compared to experiment and to reference all-electron calculations. PK: Guipuzcoa Fellow; PK,ML,DSP: Deutsche Forschungsgemeinschaft (SFB1083); PK,DSP: MINECO MAT2013-46593-C6-2-P.
The prefabricated building risk decision research of DM technology on the basis of Rough Set
Guo, Z. L.; Zhang, W. B.; Ma, L. H.
2017-08-01
With the resources crises and more serious pollution, the green building has been strongly advocated by most countries and become a new building style in the construction field. Compared with traditional building, the prefabricated building has its own irreplaceable advantages but is influenced by many uncertainties. So far, a majority of scholars have been studying based on qualitative researches from all of the word. This paper profoundly expounds its significance about the prefabricated building. On the premise of the existing research methods, combined with rough set theory, this paper redefines the factors which affect the prefabricated building risk. Moreover, it quantifies risk factors and establish an expert knowledge base through assessing. And then reduced risk factors about the redundant attributes and attribute values, finally form the simplest decision rule. This simplest decision rule, which is based on the DM technology of rough set theory, provides prefabricated building with a controllable new decision-making method.
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.
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.
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
International Nuclear Information System (INIS)
Hollauer, E.; Nascimento, M.A.C.
1985-01-01
The photoionization cross-section and dynamic polarizability for lithium atom are calculated using a discrete basis set to represent both the bound and the continuum-states of the atom, to construct an approximation to the dynamic polarizability. From the imaginary part of the complex dynamic polarizability one extracts the photoionization cross-section and from its real part the dynamic polarizability. The results are in good agreement with the experiments and other more elaborate calculations (Author) [pt
Czech Academy of Sciences Publication Activity Database
Kupka, T.; Nieradka, M.; Stachów, M.; Pluta, T.; Nowak, P.; Kjaer, H.; Kongsted, J.; Kaminský, Jakub
2012-01-01
Roč. 116, č. 14 (2012), s. 3728-3738 ISSN 1089-5639 R&D Projects: GA ČR GPP208/10/P356 Institutional research plan: CEZ:AV0Z40550506 Keywords : consistent basis-sets * density-functional methods * ab-inition calculations * polarization propagator approximation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.771, year: 2012
International Nuclear Information System (INIS)
Bykov, V.P.; Gerasimov, A.V.
1992-08-01
A new variational method without a basis set for calculation of the eigenvalues and eigenfunctions of Hamiltonians is suggested. The expansion of this method for the Coulomb potentials is given. Calculation of the energy and charge distribution in the two-electron system for different values of the nuclear charge Z is made. It is shown that at small Z the Coulomb forces disintegrate the electron cloud into two clots. (author). 3 refs, 4 figs, 1 tab
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.
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.
Three-body problem in quantum mechanics: Hyperspherical elliptic coordinates and harmonic basis sets
International Nuclear Information System (INIS)
Aquilanti, Vincenzo; Tonzani, Stefano
2004-01-01
Elliptic coordinates within the hyperspherical formalism for three-body problems were proposed some time ago [V. Aquilanti, S. Cavalli, and G. Grossi, J. Chem. Phys. 85, 1362 (1986)] and recently have also found application, for example, in chemical reaction theory [see O. I. Tolstikhin and H. Nakamura, J. Chem. Phys. 108, 8899 (1998)]. Here we consider their role in providing a smooth transition between the known 'symmetric' and 'asymmetric' parametrizations, and focus on the corresponding hyperspherical harmonics. These harmonics, which will be called hyperspherical elliptic, involve products of two associated Lame polynomials. We will provide an expansion of these new sets in a finite series of standard hyperspherical harmonics, producing a powerful tool for future applications in the field of scattering and bound-state quantum-mechanical three-body problems
Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo
Krogel, Jaron T.; Reboredo, Fernando A.
2018-01-01
Quantum Monte Carlo calculations of defect properties of transition metal oxides have become feasible in recent years due to increases in computing power. As the system size has grown, availability of on-node memory has become a limiting factor. Saving memory while minimizing computational cost is now a priority. The main growth in memory demand stems from the B-spline representation of the single particle orbitals, especially for heavier elements such as transition metals where semi-core states are present. Despite the associated memory costs, splines are computationally efficient. In this work, we explore alternatives to reduce the memory usage of splined orbitals without significantly affecting numerical fidelity or computational efficiency. We make use of the kinetic energy operator to both classify and smooth the occupied set of orbitals prior to splining. By using a partitioning scheme based on the per-orbital kinetic energy distributions, we show that memory savings of about 50% is possible for select transition metal oxide systems. For production supercells of practical interest, our scheme incurs a performance penalty of less than 5%.
Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO-DFT.
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.
Energy Technology Data Exchange (ETDEWEB)
Witte, Jonathon [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Neaton, Jeffrey B. [Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Physics, University of California, Berkeley, California 94720 (United States); Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720 (United States); Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
2016-05-21
With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen’s pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.
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.
Structural basis for inhibition of the histone chaperone activity of SET/TAF-Iβ by cytochrome c.
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.
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.
DEFF Research Database (Denmark)
Avery, John Scales; Rettrup, Sten; Avery, James Emil
automatically with computer techniques. The method has a wide range of applicability, and can be used to solve difficult eigenvalue problems in a number of fields. The book is of special interest to quantum theorists, computer scientists, computational chemists and applied mathematicians....
International Nuclear Information System (INIS)
Yao, Y.X.; Wang, C.Z.; Ho, K.M.
2010-01-01
A chemical bonding scheme is presented for the analysis of solid-state systems. The scheme is based on the intrinsic oriented quasiatomic minimal-basis-set orbitals (IO-QUAMBOs) previously developed by Ivanic and Ruedenberg for molecular systems. In the solid-state scheme, IO-QUAMBOs are generated by a unitary transformation of the quasiatomic orbitals located at each site of the system with the criteria of maximizing the sum of the fourth power of interatomic orbital bond order. Possible bonding and antibonding characters are indicated by the single particle matrix elements, and can be further examined by the projected density of states. We demonstrate the method by applications to graphene and (6,0) zigzag carbon nanotube. The oriented-orbital scheme automatically describes the system in terms of sp 2 hybridization. The effect of curvature on the electronic structure of the zigzag carbon nanotube is also manifested in the deformation of the intrinsic oriented orbitals as well as a breaking of symmetry leading to nonzero single particle density matrix elements. In an additional study, the analysis is performed on the Al 3 V compound. The main covalent bonding characters are identified in a straightforward way without resorting to the symmetry analysis. Our method provides a general way for chemical bonding analysis of ab initio electronic structure calculations with any type of basis sets.
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.
Chacon-Madrid, Heber J; Murphy, Benjamin N; Pandis, Spyros N; Donahue, Neil M
2012-10-16
We use a two-dimensional volatility basis set (2D-VBS) box model to simulate secondary organic aerosol (SOA) mass yields of linear oxygenated molecules: n-tridecanal, 2- and 7-tridecanone, 2- and 7-tridecanol, and n-pentadecane. A hybrid model with explicit, a priori treatment of the first-generation products for each precursor molecule, followed by a generic 2D-VBS mechanism for later-generation chemistry, results in excellent model-measurement agreement. This strongly confirms that the 2D-VBS mechanism is a predictive tool for SOA modeling but also suggests that certain important first-generation products for major primary SOA precursors should be treated explicitly for optimal SOA predictions.
New STO(II-3Gmag family basis sets for the calculations of the molecules magnetic properties
Directory of Open Access Journals (Sweden)
Karina Kapusta
2015-10-01
Full Text Available An efficient approach for construction of physically justified STO(II-3Gmag family basis sets for calculation of molecules magnetic properties has been proposed. The procedure of construction based upon the taken into account the second order of perturbation theory in the magnetic field case. Analytical form of correction functions has been obtained using the closed representation of the Green functions by the solution of nonhomogeneous Schrödinger equation for the model problem of "one-electron atom in the external uniform magnetic field". Their performance has been evaluated for the DFT level calculations carried out with a number of functionals. The test calculations of magnetic susceptibility and 1H nuclear magnetic shielding tensors demonstrated a good agreement of the calculated values with the experimental data.
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
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.
Morgan, W James; Matthews, Devin A; Ringholm, Magnus; Agarwal, Jay; Gong, Justin Z; Ruud, Kenneth; Allen, Wesley D; Stanton, John F; Schaefer, Henry F
2018-03-13
Geometric energy derivatives which rely on core-corrected focal-point energies extrapolated to the complete basis set (CBS) limit of coupled cluster theory with iterative and noniterative quadruple excitations, CCSDTQ and CCSDT(Q), are used as elements of molecular gradients and, in the case of CCSDT(Q), expansion coefficients of an anharmonic force field. These gradients are used to determine the CCSDTQ/CBS and CCSDT(Q)/CBS equilibrium structure of the S 0 ground state of H 2 CO where excellent agreement is observed with previous work and experimentally derived results. A fourth-order expansion about this CCSDT(Q)/CBS reference geometry using the same level of theory produces an exceptional level of agreement to spectroscopically observed vibrational band origins with a MAE of 0.57 cm -1 . Second-order vibrational perturbation theory (VPT2) and variational discrete variable representation (DVR) results are contrasted and discussed. Vibration-rotation, anharmonicity, and centrifugal distortion constants from the VPT2 analysis are reported and compared to previous work. Additionally, an initial application of a sum-over-states fourth-order vibrational perturbation theory (VPT4) formalism is employed herein, utilizing quintic and sextic derivatives obtained with a recursive algorithmic approach for response theory.
Laun, Joachim; Vilela Oliveira, Daniel; Bredow, Thomas
2018-02-22
Consistent basis sets of double- and triple-zeta valence with polarization quality for the fifth period have been derived for periodic quantum-chemical solid-state calculations with the crystalline-orbital program CRYSTAL. They are an extension of the pob-TZVP basis sets, and are based on the full-relativistic effective core potentials (ECPs) of the Stuttgart/Cologne group and on the def2-SVP and def2-TZVP valence basis of the Ahlrichs group. We optimized orbital exponents and contraction coefficients to supply robust and stable self-consistent field (SCF) convergence for a wide range of different compounds. The computed crystal structures are compared to those obtained with standard basis sets available from the CRYSTAL basis set database. For the applied hybrid density functional PW1PW, the average deviations of calculated lattice constants from experimental references are smaller with pob-DZVP and pob-TZVP than with standard basis sets. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.
Energy Technology Data Exchange (ETDEWEB)
Zhang, Gaigong [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Lin, Lin, E-mail: linlin@math.berkeley.edu [Department of Mathematics, University of California, Berkeley, Berkeley, CA 94720 (United States); Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Hu, Wei, E-mail: whu@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Yang, Chao, E-mail: cyang@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Pask, John E., E-mail: pask1@llnl.gov [Physics Division, Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States)
2017-04-15
Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.
DEFF Research Database (Denmark)
Kupka, Teobald; Stachów, Michal; Kaminsky, Jakub
2013-01-01
, estimated from calculations with the family of polarizationconsistent pcS-n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and obtained with significantly smaller basis sets pcS-2 and aug-cc-pVTZ-J for the selected......A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2O, H2O, HF, F2, HCN, SiH4 and H2S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T) ), with affordable pcS-2 basis set and corresponding complete basis set results...... set of 37 calculation methods. It was possible to formulate a practical approach of estimating the values of isotropic nuclear magnetic shielding constants at the CCSD(T)/CBS and MP2/CBS levels from affordable CCSD(T)/pcS-2, MP2/pcS-2 and DFT/CBS calculations with pcS-n basis sets. The proposed method...
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
Wang, Feng; Pang, Wenning; Duffy, Patrick
2012-12-01
Performance of a number of commonly used density functional methods in chemistry (B3LYP, Bhandh, BP86, PW91, VWN, LB94, PBe0, SAOP and X3LYP and the Hartree-Fock (HF) method) has been assessed using orbital momentum distributions of the 7σ orbital of nitrous oxide (NNO), which models electron behaviour in a chemically significant region. The density functional methods are combined with a number of Gaussian basis sets (Pople's 6-31G*, 6-311G**, DGauss TZVP and Dunning's aug-cc-pVTZ as well as even-tempered Slater basis sets, namely, et-DZPp, et-QZ3P, et-QZ+5P and et-pVQZ). Orbital momentum distributions of the 7σ orbital in the ground electronic state of NNO, which are obtained from a Fourier transform into momentum space from single point electronic calculations employing the above models, are compared with experimental measurement of the same orbital from electron momentum spectroscopy (EMS). The present study reveals information on performance of (a) the density functional methods, (b) Gaussian and Slater basis sets, (c) combinations of the density functional methods and basis sets, that is, the models, (d) orbital momentum distributions, rather than a group of specific molecular properties and (e) the entire region of chemical significance of the orbital. It is found that discrepancies of this orbital between the measured and the calculated occur in the small momentum region (i.e. large r region). In general, Slater basis sets achieve better overall performance than the Gaussian basis sets. Performance of the Gaussian basis sets varies noticeably when combining with different Vxc functionals, but Dunning's augcc-pVTZ basis set achieves the best performance for the momentum distributions of this orbital. The overall performance of the B3LYP and BP86 models is similar to newer models such as X3LYP and SAOP. The present study also demonstrates that the combinations of the density functional methods and the basis sets indeed make a difference in the quality of the
International Nuclear Information System (INIS)
Lin Lin; Lu Jianfeng; Ying Lexing; Weinan, E
2012-01-01
Kohn–Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn–Sham Hamiltonian generally results in a large number of basis functions per atom in order to resolve the rapid oscillations of the Kohn–Sham orbitals around the nuclei. Previous attempts to reduce the number of basis functions per atom include the usage of atomic orbitals and similar objects, but the atomic orbitals generally require fine tuning in order to reach high accuracy. We present a novel discretization scheme that adaptively and systematically builds the rapid oscillations of the Kohn–Sham orbitals around the nuclei as well as environmental effects into the basis functions. The resulting basis functions are localized in the real space, and are discontinuous in the global domain. The continuous Kohn–Sham orbitals and the electron density are evaluated from the discontinuous basis functions using the discontinuous Galerkin (DG) framework. Our method is implemented in parallel and the current implementation is able to handle systems with at least thousands of atoms. Numerical examples indicate that our method can reach very high accuracy (less than 1 meV) with a very small number (4–40) of basis functions per atom.
International Nuclear Information System (INIS)
Frisch, M.J.; Binkley, J.S.; Schaefer, H.F. III
1984-01-01
The relative energies of the stationary points on the FH 2 and H 2 CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H 2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Moller--Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H 2 →FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol -1 of the experimental value using the largest basis set considered. The qualitative features of the H 2 CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended
Energy Technology Data Exchange (ETDEWEB)
Friese, Daniel H., E-mail: daniel.h.friese@uit.no [Centre for Theoretical and Computational Chemistry CTCC, Department of Chemistry, University of Tromsø, N-9037 Tromsø (Norway); Törk, Lisa; Hättig, Christof, E-mail: christof.haettig@rub.de [Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44801 Bochum (Germany)
2014-11-21
We present scaling factors for vibrational frequencies calculated within the harmonic approximation and the correlated wave-function methods coupled cluster singles and doubles model (CC2) and Møller-Plesset perturbation theory (MP2) with and without a spin-component scaling (SCS or spin-opposite scaling (SOS)). Frequency scaling factors and the remaining deviations from the reference data are evaluated for several non-augmented basis sets of the cc-pVXZ family of generally contracted correlation-consistent basis sets as well as for the segmented contracted TZVPP basis. We find that the SCS and SOS variants of CC2 and MP2 lead to a slightly better accuracy for the scaled vibrational frequencies. The determined frequency scaling factors can also be used for vibrational frequencies calculated for excited states through response theory with CC2 and the algebraic diagrammatic construction through second order and their spin-component scaled variants.
Brouwer, A.; Hoogendoorn, M.; Naarding, E.
2015-01-01
In this paper we evaluate the International Accounting Standards Board’s (IASB) efforts, in a discussion paper (DP) of 2013, to develop a new conceptual framework (CF) in the light of its stated ambition to establish a robust and consistent basis for future standard setting, thereby guiding standard
DEFF Research Database (Denmark)
Faber, Rasmus; Sauer, Stephan P. A.
2018-01-01
The basis set convergence of nuclear spin-spin coupling constants (SSCC) calculated at the coupled cluster singles and doubles (CCSD) level has been investigated for ten difficult molecules. Eight of the molecules contain fluorine atoms and nine contain double or triple bonds. Results obtained...
Van der Veen, J.W.; Van Ormondt, D.; De Beer, R.
2012-01-01
In this work we report on generating/using simulated metabolite basis sets for the quantification of in vivo MRS signals, assuming that they have been acquired by using the PRESS pulse sequence. To that end we have employed the classes and functions of the GAMMA C++ library. By using several
International Nuclear Information System (INIS)
Ermakov, A.I.; Belousov, V.V.
2007-01-01
Relaxation effect of functions of the basis sets (BS) STO-3G and 6-31G* on their equilibration in the series of isoelectron molecules: LiF, BeO, BN and C 2 is considered. Values of parameters (exponential factor of basis functions, orbital exponents of Gauss primitives and coefficients of their grouping) of basis functions in molecules are discovered using the criterion of minimum of energy by the unlimited Hartree-Fock method calculations (UHF) with the help of direct optimization of parameters: the simplex-method and Rosenbrock method. Certain schemes of optimization differing by the amount of varying parameters have been done. Interaction of basis functions parameters of concerned sets through medium values of the Gauss exponents is established. Effects of relaxation on the change of full energy and relative errors of the calculations of interatomic distances, normal oscillations frequencies, dissociation energy and other properties of molecules are considered. Change of full energy during the relaxation of basis functions (RBF) STO-3G and 6-31G* amounts 1100 and 80 kJ/mol correspondingly, and it is in need of the account during estimation of energetic characteristics, especially for systems with high-polar chemical bonds. The relaxation BS STO-3G practically in all considered cases improves description of molecular properties, whereas the relaxation BS 6-31G* lightly effects on its equilibration [ru
An accurate potential energy surface for the F + H2 → HF + H reaction by the coupled-cluster method
International Nuclear Information System (INIS)
Chen, Jun; Sun, Zhigang; Zhang, Dong H.
2015-01-01
A three dimensional potential energy surface for the F + H 2 → HF + H reaction has been computed by the spin unrestricted coupled cluster method with singles, doubles, triples, and perturbative quadruples [UCCSDT(2) Q ] using the augmented correlation-consistent polarised valence quadruple zeta basis set for the fluorine atom and the correlation-consistent polarised valence quadruple zeta basis set for the hydrogen atom. All the calculations are based on the restricted open-shell Hartree-Fock orbitals, together with the frozen core approximations, and the UCCSD(T)/complete basis set (CBS) correction term was included. The global potential energy surface was calculated by fitting the sampled ab initio points without any scaling factor for the correlation energy part using a neutral network function method. Extensive dynamics calculations have been carried out on the potential energy surface. The reaction rate constants, integral cross sections, product rotational states distribution, and forward and backward scattering as a function of collision energy of the F + HD → HF + D, F + HD → DF + H, and F + H 2 reaction, were calculated by the time-independent quantum dynamics scattering theory using the new surface. The satisfactory agreement with the reported experimental observations previously demonstrates the accuracy of the new potential energy surface
Energy Technology Data Exchange (ETDEWEB)
Chen, Jun; Sun, Zhigang, E-mail: zsun@dicp.ac.cn, E-mail: zhangdh@dicp.ac.cn; Zhang, Dong H., E-mail: zsun@dicp.ac.cn, E-mail: zhangdh@dicp.ac.cn [State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 (China)
2015-01-14
A three dimensional potential energy surface for the F + H{sub 2} → HF + H reaction has been computed by the spin unrestricted coupled cluster method with singles, doubles, triples, and perturbative quadruples [UCCSDT(2){sub Q}] using the augmented correlation-consistent polarised valence quadruple zeta basis set for the fluorine atom and the correlation-consistent polarised valence quadruple zeta basis set for the hydrogen atom. All the calculations are based on the restricted open-shell Hartree-Fock orbitals, together with the frozen core approximations, and the UCCSD(T)/complete basis set (CBS) correction term was included. The global potential energy surface was calculated by fitting the sampled ab initio points without any scaling factor for the correlation energy part using a neutral network function method. Extensive dynamics calculations have been carried out on the potential energy surface. The reaction rate constants, integral cross sections, product rotational states distribution, and forward and backward scattering as a function of collision energy of the F + HD → HF + D, F + HD → DF + H, and F + H{sub 2} reaction, were calculated by the time-independent quantum dynamics scattering theory using the new surface. The satisfactory agreement with the reported experimental observations previously demonstrates the accuracy of the new potential energy surface.
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.
International Nuclear Information System (INIS)
Buemi, Giuseppe
2004-01-01
Ab initio calculations of hydrogen bridge energies (E HB ) of 2-halophenols were carried out at various levels of sophistication using a variety of basis sets in order to verify their ability in reproducing the experimentally-determined gas phase ordering, and the related experimental frequencies of the O-H vibration stretching mode. The semiempirical AM1 and PM3 approaches were adopted, too. Calculations were extended to the O-H...X bridge of a particular conformation of 2,4-dihalo-malonaldehyde. The results and their trend with respect to the electronegativity of the halogen series are highly dependant on the basis set. The less sophisticated 3-21G, CEP121G and LANL2DZ basis sets (with and without correlation energy inclusion) predict E HB decreasing on decreasing the electronegativity power whilst the opposite is generally found when more extended bases are used. However, all high level calculations confirm the nearly negligible energy differences between the examined O-H...X bridges
Directory of Open Access Journals (Sweden)
Zhenyu Mei
2012-01-01
Full Text Available The ongoing controversy about in what condition should we set the curb parking has few definitive answers because comprehensive research in this area has been lacking. Our goal is to present a set of heuristic urban street speed functions under mixed traffic flow by taking into account impacts of curb parking. Two impacts have been defined to classify and quantify the phenomena of motor vehicles' speed dynamics in terms of curb parking. The first impact is called Space impact, which is caused by the curb parking types. The other one is the Time impact, which results from the driver maneuvering in or out of parking space. In this paper, based on the empirical data collected from six typical urban streets in Nanjing, China, two models have been proposed to describe these phenomena for one-way traffic and two-way traffic, respectively. An intensive experiment has been conducted in order to calibrate and validate these proposed models, by taking into account the complexity of the model parameters. We also provide guidelines in terms of how to cluster and calculate those models' parameters. Results from these models demonstrated promising performance of modeling motor vehicles' speed for mixed traffic flow under the influence of curb parking.
Kruse, Holger; Grimme, Stefan
2012-04-21
A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model
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
Energy Technology Data Exchange (ETDEWEB)
Roehle, I.
1999-11-01
A Doppler Global Velocimeter was set up in the frame of a PhD thesis. This velocimeter is optimized to carry out high accuracy, three component, time averaged planar velocity measurements. The anemometer was successfully applied to wind tunnel and test rig flows, and the measurement accuracy was investigated. A volumetric data-set of the flow field inside an industrial combustion chamber was measured. This data field contained about 400.000 vectors. DGV measurements in the intake of a jet engine model were carried out applying a fibre bundle boroskope. The flow structure of the wake of a car model in a wind tunnel was investigated. The measurement accuracy of the DGV-System is {+-}0.5 m/s when operated under ideal conditions. This study can serve as a basis to evaluate the use of DGV for aerodynamic development experiments. (orig.) [German] Im Rahmen der Dissertation wurde ein auf hohe Messgenauigkeit optimiertes DGV-Geraet fuer zeitlich gemittelte Drei-Komponenten-Geschwindigkeitsmessungen entwickelt und gebaut, an Laborstroemungen, an Teststaenden und an Windkanaelen erfolgreich eingesetzt und das Potential der Messtechnik, insbesondere im Hinblick auf Messgenauigkeit, untersucht. Im Fall einer industriellen Brennkammer konnte ein Volumen-Datensatz des Stroemungsfeldes erstellt werden, dessen Umfang bei ca. 400.000 Vektoren lag. Es wurden DGV-Messungen mittels eines flexiblen Endoskops auf Basis eines Faserbuendels durchgefuehrt und damit die Stroemung in einem Flugzeugeinlauf vermessen. Es wurden DGV-Messungen im Nachlauf eines PKW-Modells in einem Windkanal durchgefuehrt. Die Messgenauigkeit des erstellten DGV-Systems betraegt unter Idealbedingungen {+-}0,5 m/s. Durch die Arbeit wurde eine Basis zur Beurteilung des Nutzens der DGV-Technik fuer aerodynamische Entwicklungsarbeiten geschaffen. (orig.)
Directory of Open Access Journals (Sweden)
Ling Li
Full Text Available Polycomb repressive complex 2 (PRC2, a histone H3 lysine 27 methyltransferase, plays a key role in gene regulation and is a known epigenetics drug target for cancer therapy. The WD40 domain-containing protein EED is the regulatory subunit of PRC2. It binds to the tri-methylated lysine 27 of the histone H3 (H3K27me3, and through which stimulates the activity of PRC2 allosterically. Recently, we disclosed a novel PRC2 inhibitor EED226 which binds to the K27me3-pocket on EED and showed strong antitumor activity in xenograft mice model. Here, we further report the identification and validation of four other EED binders along with EED162, the parental compound of EED226. The crystal structures for all these five compounds in complex with EED revealed a common deep pocket induced by the binding of this diverse set of compounds. This pocket was created after significant conformational rearrangement of the aromatic cage residues (Y365, Y148 and F97 in the H3K27me3 binding pocket of EED, the width of which was delineated by the side chains of these rearranged residues. In addition, all five compounds interact with the Arg367 at the bottom of the pocket. Each compound also displays unique features in its interaction with EED, suggesting the dynamics of the H3K27me3 pocket in accommodating the binding of different compounds. Our results provide structural insights for rational design of novel EED binder for the inhibition of PRC2 complex activity.
International Nuclear Information System (INIS)
Freedhoff, Helen
2004-01-01
We study an aggregate of N identical two-level atoms (TLA's) coupled by the retarded interatomic interaction, using the Lehmberg-Agarwal master equation. First, we calculate the entangled eigenstates of the system; then, we use these eigenstates as a basis set for the projection of the master equation. We demonstrate that in this basis the equations of motion for the level populations, as well as the expressions for the emission and absorption spectra, assume a simple mathematical structure and allow for a transparent physical interpretation. To illustrate the use of the general theory in emission processes, we study an isosceles triangle of atoms, and present in the long wavelength limit the (cascade) emission spectrum for a hexagon of atoms fully excited at t=0. To illustrate its use for absorption processes, we tabulate (in the same limit) the biexciton absorption frequencies, linewidths, and relative intensities for polygons consisting of N=2,...,9 TLA's
Hutter, Jürg
2003-03-01
An efficient formulation of time-dependent linear response density functional theory for the use within the plane wave basis set framework is presented. The method avoids the transformation of the Kohn-Sham matrix into the canonical basis and references virtual orbitals only through a projection operator. Using a Lagrangian formulation nuclear derivatives of excited state energies within the Tamm-Dancoff approximation are derived. The algorithms were implemented into a pseudo potential/plane wave code and applied to the calculation of adiabatic excitation energies, optimized geometries and vibrational frequencies of three low lying states of formaldehyde. An overall good agreement with other time-dependent density functional calculations, multireference configuration interaction calculations and experimental data was found.
Handbook of Gaussian basis sets
International Nuclear Information System (INIS)
Poirier, R.; Kari, R.; Csizmadia, I.G.
1985-01-01
A collection of a large body of information is presented useful for chemists involved in molecular Gaussian computations. Every effort has been made by the authors to collect all available data for cartesian Gaussian as found in the literature up to July of 1984. The data in this text includes a large collection of polarization function exponents but in this case the collection is not complete. Exponents for Slater type orbitals (STO) were included for completeness. This text offers a collection of Gaussian exponents primarily without criticism. (Auth.)
Zhao, Bin; Wang, Shuxiao; Donahue, Neil M; Chuang, Wayne; Hildebrandt Ruiz, Lea; Ng, Nga L; Wang, Yangjun; Hao, Jiming
2015-02-17
We evaluate the one-dimensional volatility basis set (1D-VBS) and two-dimensional volatility basis set (2D-VBS) in simulating the aging of SOA derived from toluene and α-pinene against smog-chamber experiments. If we simulate the first-generation products with empirical chamber fits and the subsequent aging chemistry with a 1D-VBS or a 2D-VBS, the models mostly overestimate the SOA concentrations in the toluene oxidation experiments. This is because the empirical chamber fits include both first-generation oxidation and aging; simulating aging in addition to this results in double counting of the initial aging effects. If the first-generation oxidation is treated explicitly, the base-case 2D-VBS underestimates the SOA concentrations and O:C increase of the toluene oxidation experiments; it generally underestimates the SOA concentrations and overestimates the O:C increase of the α-pinene experiments. With the first-generation oxidation treated explicitly, we could modify the 2D-VBS configuration individually for toluene and α-pinene to achieve good model-measurement agreement. However, we are unable to simulate the oxidation of both toluene and α-pinene with the same 2D-VBS configuration. We suggest that future models should implement parallel layers for anthropogenic (aromatic) and biogenic precursors, and that more modeling studies and laboratory research be done to optimize the "best-guess" parameters for each layer.
Energy Technology Data Exchange (ETDEWEB)
Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V [Department of Quantum Chemistry, St. Petersburg State University, University Prospect 26, Stary Peterghof, St. Petersburg, 198504 (Russian Federation)], E-mail: re1973@re1973.spb.edu
2008-06-01
The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U{sub 2}N{sub 3} and UN{sub 2} are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U{sub 2}N{sub 3} crystals; UN{sub 2} crystal has the semiconducting nature.
International Nuclear Information System (INIS)
Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V
2008-01-01
The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U 2 N 3 and UN 2 are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U 2 N 3 crystals; UN 2 crystal has the semiconducting nature
The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods.
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.
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
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).
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).
Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias
2007-11-01
The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second order Møller-Plesset perturbation theory (MP2). Errors from basis set incompleteness have been minimized in both the MP2 reference data and the DFT calculations, thus enabling a consistent systematic evaluation of the true performance of the tested functionals. Among all the functionals considered, the hybrid X3LYP and PBE0 functionals offer the best performance and among the nonhybrid generalized gradient approximation functionals, mPWLYP and PBE1W perform best. The popular BLYP and B3LYP functionals consistently underbind and PBE and PW91 display rather variable performance with cluster size.
International Nuclear Information System (INIS)
Wang, C.S.; Freeman, A.J.
1979-01-01
We present the self-consistent numerical-basis-set linear combination of atomic orbitals (LCAO) discrete variational method for treating the electronic structure of thin films. As in the case of bulk solids, this method provides for thin films accurate solutions of the one-particle local density equations with a non-muffin-tin potential. Hamiltonian and overlap matrix elements are evaluated accurately by means of a three-dimensional numerical Diophantine integration scheme. Application of this method is made to the self-consistent solution of one-, three-, and five-layer Ni(001) unsupported films. The LCAO Bloch basis set consists of valence orbitals (3d, 4s, and 4p states for transition metals) orthogonalized to the frozen-core wave functions. The self-consistent potential is obtained iteratively within the superposition of overlapping spherical atomic charge density model with the atomic configurations treated as adjustable parameters. Thus the crystal Coulomb potential is constructed as a superposition of overlapping spherically symmetric atomic potentials and, correspondingly, the local density Kohn-Sham (α = 2/3) potential is determined from a superposition of atomic charge densities. At each iteration in the self-consistency procedure, the crystal charge density is evaluated using a sampling of 15 independent k points in (1/8)th of the irreducible two-dimensional Brillouin zone. The total density of states (DOS) and projected local DOS (by layer plane) are calculated using an analytic linear energy triangle method (presented as an Appendix) generalized from the tetrahedron scheme for bulk systems. Distinct differences are obtained between the surface and central plane local DOS. The central plane DOS is found to converge rapidly to the DOS of bulk paramagnetic Ni obtained by Wang and Callaway. Only a very small surplus charge (0.03 electron/atom) is found on the surface planes, in agreement with jellium model calculations
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.
Energy Technology Data Exchange (ETDEWEB)
Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.; Vargas, Rubicelia; Garza, Jorge, E-mail: jgo@xanum.uam.mx [Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa C. P. 09340, México D. F., México (Mexico)
2015-07-21
In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.
Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M; Vargas, Rubicelia; Garza, Jorge
2015-07-21
In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.
Richard, Ryan M.
2016-01-05
© 2016 American Chemical Society. In designing organic materials for electronics applications, particularly for organic photovoltaics (OPV), the ionization potential (IP) of the donor and the electron affinity (EA) of the acceptor play key roles. This makes OPV design an appealing application for computational chemistry since IPs and EAs are readily calculable from most electronic structure methods. Unfortunately reliable, high-accuracy wave function methods, such as coupled cluster theory with single, double, and perturbative triples [CCSD(T)] in the complete basis set (CBS) limit are too expensive for routine applications to this problem for any but the smallest of systems. One solution is to calibrate approximate, less computationally expensive methods against a database of high-accuracy IP/EA values; however, to our knowledge, no such database exists for systems related to OPV design. The present work is the first of a multipart study whose overarching goal is to determine which computational methods can be used to reliably compute IPs and EAs of electron acceptors. This part introduces a database of 24 known organic electron acceptors and provides high-accuracy vertical IP and EA values expected to be within ±0.03 eV of the true non-relativistic, vertical CCSD(T)/CBS limit. Convergence of IP and EA values toward the CBS limit is studied systematically for the Hartree-Fock, MP2 correlation, and beyond-MP2 coupled cluster contributions to the focal point estimates.
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A. P. Tsimpidi
2010-01-01
Full Text Available New primary and secondary organic aerosol modules have been added to PMCAMx, a three dimensional chemical transport model (CTM, for use with the SAPRC99 chemistry mechanism based on recent smog chamber studies. The new modelling framework is based on the volatility basis-set approach: both primary and secondary organic components are assumed to be semivolatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. This new framework with the use of the new volatility basis parameters for low-NO_{x} and high-NO_{x} conditions tends to predict 4–6 times higher anthropogenic SOA concentrations than those predicted with the older generation of models. The resulting PMCAMx-2008 was applied in Mexico City Metropolitan Area (MCMA for approximately a week during April 2003 during a period of very low regional biomass burning impact. The emission inventory, which uses as a starting point the MCMA 2004 official inventory, is modified and the primary organic aerosol (POA emissions are distributed by volatility based on dilution experiments. The predicted organic aerosol (OA concentrations peak in the center of Mexico City, reaching values above 40 μg m^{−3}. The model predictions are compared with the results of the Positive Matrix Factorization (PMF analysis of the Aerosol Mass Spectrometry (AMS observations. The model reproduces both Hydrocarbon-like Organic Aerosol (HOA and Oxygenated Organic Aerosol (OOA concentrations and diurnal profiles. The small OA underprediction during the rush-hour periods and overprediction in the afternoon suggest potential improvements to the description of fresh primary organic emissions and the formation of the oxygenated organic aerosols, respectively, although they may also be due to errors in the simulation of dispersion and vertical mixing. However, the AMS OOA data are not specific enough to prove that the model reproduces the organic aerosol
Tsimpidi, A. P.; Karydis, V. A.; Pandis, S. N.; Zavala, M.; Lei, W.; Molina, L. T.
2007-12-01
Anthropogenic air pollution is an increasingly serious problem for public health, agriculture, and global climate. Organic material (OM) contributes ~ 20-50% to the total fine aerosol mass at continental mid-latitudes. Although OM accounts for a large fraction of PM2.5 concentration worldwide, the contributions of primary and secondary organic aerosol have been difficult to quantify. In this study, new primary and secondary organic aerosol modules were added to PMCAMx, a three dimensional chemical transport model (Gaydos et al., 2007), for use with the SAPRC99 chemistry mechanism (Carter, 2000; ENVIRON, 2006) based on recent smog chamber studies (Robinson et al., 2007). The new modeling framework is based on the volatility basis-set approach (Lane et al., 2007): both primary and secondary organic components are assumed to be semivolatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. The emission inventory, which uses as starting point the MCMA 2004 official inventory (CAM, 2006), is modified and the primary organic aerosol (POA) emissions are distributed by volatility based on dilution experiments (Robinson et al., 2007). Sensitivity tests where POA is considered as nonvolatile and POA and SOA as chemically reactive are also described. In all cases PMCAMx is applied in the Mexico City Metropolitan Area during March 2006. The modeling domain covers a 180x180x6 km region in the MCMA with 3x3 km grid resolution. The model predictions are compared with Aerodyne's Aerosol Mass Spectrometry (AMS) observations from the MILAGRO Campaign. References Robinson, A. L.; Donahue, N. M.; Shrivastava, M. K.; Weitkamp, E. A.; Sage, A. M.; Grieshop, A. P.; Lane, T. E.; Pandis, S. N.; Pierce, J. R., 2007. Rethinking organic aerosols: semivolatile emissions and photochemical aging. Science 315, 1259-1262. Gaydos, T. M.; Pinder, R. W.; Koo, B.; Fahey, K. M.; Pandis, S. N., 2007. Development and application of a three- dimensional aerosol
Yoshida, Tatsusada; Hayashi, Takahisa; Mashima, Akira; Chuman, Hiroshi
2015-10-01
One of the most challenging problems in computer-aided drug discovery is the accurate prediction of the binding energy between a ligand and a protein. For accurate estimation of net binding energy ΔEbind in the framework of the Hartree-Fock (HF) theory, it is necessary to estimate two additional energy terms; the dispersion interaction energy (Edisp) and the basis set superposition error (BSSE). We previously reported a simple and efficient dispersion correction, Edisp, to the Hartree-Fock theory (HF-Dtq). In the present study, an approximation procedure for estimating BSSE proposed by Kruse and Grimme, a geometrical counterpoise correction (gCP), was incorporated into HF-Dtq (HF-Dtq-gCP). The relative weights of the Edisp (Dtq) and BSSE (gCP) terms were determined to reproduce ΔEbind calculated with CCSD(T)/CBS or /aug-cc-pVTZ (HF-Dtq-gCP (scaled)). The performance of HF-Dtq-gCP (scaled) was compared with that of B3LYP-D3(BJ)-bCP (dispersion corrected B3LYP with the Boys and Bernadi counterpoise correction (bCP)), by taking ΔEbind (CCSD(T)-bCP) of small non-covalent complexes as 'a golden standard'. As a critical test, HF-Dtq-gCP (scaled)/6-31G(d) and B3LYP-D3(BJ)-bCP/6-31G(d) were applied to the complex model for HIV-1 protease and its potent inhibitor, KNI-10033. The present results demonstrate that HF-Dtq-gCP (scaled) is a useful and powerful remedy for accurately and promptly predicting ΔEbind between a ligand and a protein, albeit it is a simple correction procedure. Copyright © 2015 Elsevier Ltd. All rights reserved.
Ramírez-Solís, A; Zicovich-Wilson, C M; Hernández-Lamoneda, R; Ochoa-Calle, A J
2017-01-25
The question of the non-magnetic (NM) vs. antiferromagnetic (AF) nature of the ε phase of solid oxygen is a matter of great interest and continuing debate. In particular, it has been proposed that the ε phase is actually composed of two phases, a low-pressure AF ε 1 phase and a higher pressure NM ε 0 phase [Crespo et al., Proc. Natl. Acad. Sci. U. S. A., 2014, 111, 10427]. We address this problem through periodic spin-restricted and spin-polarized Kohn-Sham density functional theory calculations at pressures from 10 to 50 GPa using calibrated GGA and hybrid exchange-correlation functionals with Gaussian atomic basis sets. The two possible configurations for the antiferromagnetic (AF1 and AF2) coupling of the 0 ≤ S ≤ 1 O 2 molecules in the (O 2 ) 4 unit cell were studied. Full enthalpy-driven geometry optimizations of the (O 2 ) 4 unit cells were done to study the pressure evolution of the enthalpy difference between the non-magnetic and both antiferromagnetic structures. We also address the evolution of structural parameters and the spin-per-molecule vs. pressure. We find that the spin-less solution becomes more stable than both AF structures above 50 GPa and, crucially, the spin-less solution yields lattice parameters in much better agreement with experimental data at all pressures than the AF structures. The optimized AF2 broken-symmetry structures lead to large errors of the a and b lattice parameters when compared with experiments. The results for the NM model are in much better agreement with the experimental data than those found for both AF models and are consistent with a completely non-magnetic (O 2 ) 4 unit cell for the low-pressure regime of the ε phase.
Directory of Open Access Journals (Sweden)
Q. J. Zhang
2013-06-01
Full Text Available Simulations with the chemistry transport model CHIMERE are compared to measurements performed during the MEGAPOLI (Megacities: Emissions, urban, regional and Global Atmospheric POLlution and climate effects, and Integrated tools for assessment and mitigation summer campaign in the Greater Paris region in July 2009. The volatility-basis-set approach (VBS is implemented into this model, taking into account the volatility of primary organic aerosol (POA and the chemical aging of semi-volatile organic species. Organic aerosol is the main focus and is simulated with three different configurations with a modified treatment of POA volatility and modified secondary organic aerosol (SOA formation schemes. In addition, two types of emission inventories are used as model input in order to test the uncertainty related to the emissions. Predictions of basic meteorological parameters and primary and secondary pollutant concentrations are evaluated, and four pollution regimes are defined according to the air mass origin. Primary pollutants are generally overestimated, while ozone is consistent with observations. Sulfate is generally overestimated, while ammonium and nitrate levels are well simulated with the refined emission data set. As expected, the simulation with non-volatile POA and a single-step SOA formation mechanism largely overestimates POA and underestimates SOA. Simulation of organic aerosol with the VBS approach taking into account the aging of semi-volatile organic compounds (SVOC shows the best correlation with measurements. High-concentration events observed mostly after long-range transport are well reproduced by the model. Depending on the emission inventory used, simulated POA levels are either reasonable or underestimated, while SOA levels tend to be overestimated. Several uncertainties related to the VBS scheme (POA volatility, SOA yields, the aging parameterization, to emission input data, and to simulated OH levels can be responsible for
Hernandez-Lamoneda, Ramón; Rosas, Victor Hugo Uc; Uruchurtu, Margarita I Bernal; Halberstadt, Nadine; Janda, Kenneth C
2008-01-10
All electron ab initio calculations for the interaction of H2O with Cl2 and Br2 are reported for the ground state and the lowest triplet and singlet Pi excited states as a function of both the X-X and O-X bond lengths (X = Cl or Br). For the ground state and lowest triplet state, the calculations are performed with the coupled cluster singles, doubles, and perturbative triple excitation level of correlation using an augmented triple-zeta basis set. For the 1Pi state the multireference average quadratic coupled cluster technique was employed. For several points on the potential, the calculations were repeated with the augmented quadruple-zeta basis set. The ground-state well depths were found to be 917 and 1,183 cm-1 for Cl2 and Br2, respectively, with the triple-zeta basis set, and they increased to 982 and 1,273 cm-1 for the quadruple-zeta basis set. At the geometry of the ground-state minimum, the lowest energy state corresponding to the unperturbed 1Pi states of the halogens increases in energy by 637 and 733 cm-1, respectively, relative to the ground-state dissociation limit of the H2O-X2 complex. Adding the attractive ground-state interaction energy to that of the repulsive excited state predicts a blue-shift, relative to that of the free halogen molecules, of approximately 1,600 cm-1 for H2O-Cl2 and approximately 2,000 cm-1 for H2O-Br2. These vertical blue-shifts for the dimers are greater than the shift of the band maximum upon solvation of either halogen in liquid water.
DEFF Research Database (Denmark)
Brandbyge, Mads
2014-01-01
, different from what would be obtained by using an orthogonal basis, and dividing surfaces defined in real-space. We argue that this assumption is not required to be fulfilled to get exact results. We show how the current/transmission calculated by the standard Greens function method is independent...
Czech Academy of Sciences Publication Activity Database
Li, F.; Wang, L.; Zhao, J.; Xie, J. R. H.; Riley, Kevin Eugene; Chen, Z.
2011-01-01
Roč. 130, 2/3 (2011), s. 341-352 ISSN 1432-881X Institutional research plan: CEZ:AV0Z40550506 Keywords : water cluster * density functional theory * MP2 . CCSD(T) * basis set * relative energies Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.162, year: 2011
International Nuclear Information System (INIS)
Zhidkov, P.E.
1998-01-01
We consider the problem u''=f(u 2 )u (0 2 ) (for r→∞) = -∞. It is known that this problem possesses a sequence of solutions {u n } n=0,1,2... such that the nth solution u x (x) has precisely n roots in the interval (0,1). We prove the existence of a constant s 0 0 , an arbitrary above-described sequence of solutions of our problem is a basis of the space H s (0, 1)
An excited-state approach within full configuration interaction quantum Monte Carlo
International Nuclear Information System (INIS)
Blunt, N. S.; Smart, Simon D.; Booth, George H.; Alavi, Ali
2015-01-01
We present a new approach to calculate excited states with the full configuration interaction quantum Monte Carlo (FCIQMC) method. The approach uses a Gram-Schmidt procedure, instantaneously applied to the stochastically evolving distributions of walkers, to orthogonalize higher energy states against lower energy ones. It can thus be used to study several of the lowest-energy states of a system within the same symmetry. This additional step is particularly simple and computationally inexpensive, requiring only a small change to the underlying FCIQMC algorithm. No trial wave functions or partitioning of the space is needed. The approach should allow excited states to be studied for systems similar to those accessible to the ground-state method due to a comparable computational cost. As a first application, we consider the carbon dimer in basis sets up to quadruple-zeta quality and compare to existing results where available
Böhm, Karl-Heinz; Banert, Klaus; Auer, Alexander A
2014-04-23
We present ab-initio calculations of secondary isotope effects on NMR chemical shieldings. The change of the NMR chemical shift of a certain nucleus that is observed if another nucleus is replaced by a different isotope can be calculated by computing vibrational corrections on the NMR parameters using electronic structure methods. We demonstrate that the accuracy of the computational results is sufficient to even distinguish different conformers. For this purpose, benchmark calculations for fluoro(2-2H)ethane in gauche and antiperiplanar conformation are carried out at the HF, MP2 and CCSD(T) level of theory using basis sets ranging from double- to quadruple-zeta quality. The methodology is applied to the secondary isotope shifts for 2-fluoronorbornane in order to resolve an ambiguity in the literature on the assignment of endo- and exo-2-fluoronorbornanes with deuterium substituents in endo-3 and exo-3 positions, also yielding insight into mechanistic details of the corresponding synthesis.
Directory of Open Access Journals (Sweden)
Karl-Heinz Böhm
2014-04-01
Full Text Available We present ab-initio calculations of secondary isotope effects on NMR chemical shieldings. The change of the NMR chemical shift of a certain nucleus that is observed if another nucleus is replaced by a different isotope can be calculated by computing vibrational corrections on the NMR parameters using electronic structure methods. We demonstrate that the accuracy of the computational results is sufficient to even distinguish different conformers. For this purpose, benchmark calculations for fluoro(2-2Hethane in gauche and antiperiplanar conformation are carried out at the HF, MP2 and CCSD(T level of theory using basis sets ranging from double- to quadruple-zeta quality. The methodology is applied to the secondary isotope shifts for 2-fluoronorbornane in order to resolve an ambiguity in the literature on the assignment of endo- and exo-2-fluoronorbornanes with deuterium substituents in endo-3 and exo-3 positions, also yielding insight into mechanistic details of the corresponding synthesis.
Directory of Open Access Journals (Sweden)
Anyang Li
2012-01-01
Full Text Available Ab initio potential energy surfaces for the ground (X̃1A′ and excited (A˜A′′1 electronic states of HSiBr were obtained by using the single and double excitation coupled-cluster theory with a noniterative perturbation treatment of triple excitations and the multireference configuration interaction with Davidson correction, respectively, employing an augmented correlation-consistent polarized valence quadruple zeta basis set. The calculated vibrational energy levels of HSiBr and DSiBr of the ground and excited electronic states are in excellent agreement with the available experimental band origins. In addition, the absorption and emission spectra of HSiBr and DSiBr were calculated using an efficient single Lanczos propagation method and are in good agreement with the available experimental observations.
Hubert, Mickaël; Olsen, Jeppe; Loras, Jessica; Fleig, Timo
2013-11-21
We present a new implementation of general excitation rank coupled cluster theory for electronically excited states based on the single-reference multi-reference formalism. The method may include active-space selected and/or general higher excitations by means of the general active space concept. It may employ molecular integrals over the four-component Lévy-Leblond Hamiltonian or the relativistic spin-orbit-free four-component Hamiltonian of Dyall. In an initial application to ground- and excited states of the scandium monohydride molecule we report spectroscopic constants using basis sets of up to quadruple-zeta quality and up to full iterative triple excitations in the cluster operators. Effects due to spin-orbit interaction are evaluated using two-component multi-reference configuration interaction for assessing the accuracy of the coupled cluster results.
International Nuclear Information System (INIS)
Barashenkov, V.S.; Pogodaev, G.N.; Polanski, A.; Popov, Yu.P.; Puzynin, I.V.; Sisakyan, A.N.; Sosnin, A.N.
1998-01-01
Mathematical modeling and thermal flux estimations show that a combination of installations available at present at JINR - the plutonium reactor IBR-30 and the 660 MeV proton phasotron with the current of the extracted beam 0.25 mkA, i.e. 10% of its average value, - allows one to construct an air-cooled electronuclear set-up with the multiplication coefficient K eff ≅ 0.94, the neutron yield N tot ≅ 10 14 - 10 15 and the heat generation about to 10 kW. This set-up will demonstrate a possibility to construct subcritical transmutation-power generating electronuclear systems safe and stable in operation and applicable for utilization of weapon grade and technical plutonium. Kinetics of the electronuclear system will be investigated, in particular, fluctuations of the value of K eff for various parameters of the proton beam. Cross sections of nuclear reactions which are important for the estimations of an efficiency of various conditions of the nuclear waste transmutation and the neutron fluxes together with the heat distributions inside and outside the plutonium core will be measured. A comparison of these data with theoretical calculations allows one to check up and to develop significantly the methods of mathematical modeling of electronuclear systems. We suppose also to estimate the possibilities of ARC-method for the burning of radioactive wastes and to study the influence of various reflectors and multipartitioning of the core which increases the neutron yield. (author)
Campos, Cesar T; Jorge, Francisco E; Alves, Júlia M A
2012-09-01
Recently, segmented all-electron contracted double, triple, quadruple, quintuple, and sextuple zeta valence plus polarization function (XZP, X = D, T, Q, 5, and 6) basis sets for the elements from H to Ar were constructed for use in conjunction with nonrelativistic and Douglas-Kroll-Hess Hamiltonians. In this work, in order to obtain a better description of some molecular properties, the XZP sets for the second-row elements were augmented with high-exponent d "inner polarization functions," which were optimized in the molecular environment at the second-order Møller-Plesset level. At the coupled cluster level of theory, the inclusion of tight d functions for these elements was found to be essential to improve the agreement between theoretical and experimental zero-point vibrational energies (ZPVEs) and atomization energies. For all of the molecules studied, the ZPVE errors were always smaller than 0.5 %. The atomization energies were also improved by applying corrections due to core/valence correlation and atomic spin-orbit effects. This led to estimates for the atomization energies of various compounds in the gaseous phase. The largest error (1.2 kcal mol(-1)) was found for SiH(4).
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.
Ciarelli, Giancarlo; El Haddad, Imad; Bruns, Emily; Aksoyoglu, Sebnem; Möhler, Ottmar; Baltensperger, Urs; Prévôt, André S. H.
2017-06-01
In this study, novel wood combustion aging experiments performed at different temperatures (263 and 288 K) in a ˜ 7 m3 smog chamber were modelled using a hybrid volatility basis set (VBS) box model, representing the emission partitioning and their oxidation against OH. We combine aerosol-chemistry box-model simulations with unprecedented measurements of non-traditional volatile organic compounds (NTVOCs) from a high-resolution proton transfer reaction mass spectrometer (PTR-MS) and with organic aerosol measurements from an aerosol mass spectrometer (AMS). Due to this, we are able to observationally constrain the amounts of different NTVOC aerosol precursors (in the model) relative to low volatility and semi-volatile primary organic material (OMsv), which is partitioned based on current published volatility distribution data. By comparing the NTVOC / OMsv ratios at different temperatures, we determine the enthalpies of vaporization of primary biomass-burning organic aerosols. Further, the developed model allows for evaluating the evolution of oxidation products of the semi-volatile and volatile precursors with aging. More than 30 000 box-model simulations were performed to retrieve the combination of parameters that best fit the observed organic aerosol mass and O : C ratios. The parameters investigated include the NTVOC reaction rates and yields as well as enthalpies of vaporization and the O : C of secondary organic aerosol surrogates. Our results suggest an average ratio of NTVOCs to the sum of non-volatile and semi-volatile organic compounds of ˜ 4.75. The mass yields of these compounds determined for a wide range of atmospherically relevant temperatures and organic aerosol (OA) concentrations were predicted to vary between 8 and 30 % after 5 h of continuous aging. Based on the reaction scheme used, reaction rates of the NTVOC mixture range from 3.0 × 10-11 to 4. 0 × 10-11 cm3 molec-1 s-1. The average enthalpy of vaporization of secondary organic aerosol
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G. Ciarelli
2017-06-01
Full Text Available In this study, novel wood combustion aging experiments performed at different temperatures (263 and 288 K in a ∼ 7 m3 smog chamber were modelled using a hybrid volatility basis set (VBS box model, representing the emission partitioning and their oxidation against OH. We combine aerosol–chemistry box-model simulations with unprecedented measurements of non-traditional volatile organic compounds (NTVOCs from a high-resolution proton transfer reaction mass spectrometer (PTR-MS and with organic aerosol measurements from an aerosol mass spectrometer (AMS. Due to this, we are able to observationally constrain the amounts of different NTVOC aerosol precursors (in the model relative to low volatility and semi-volatile primary organic material (OMsv, which is partitioned based on current published volatility distribution data. By comparing the NTVOC ∕ OMsv ratios at different temperatures, we determine the enthalpies of vaporization of primary biomass-burning organic aerosols. Further, the developed model allows for evaluating the evolution of oxidation products of the semi-volatile and volatile precursors with aging. More than 30 000 box-model simulations were performed to retrieve the combination of parameters that best fit the observed organic aerosol mass and O : C ratios. The parameters investigated include the NTVOC reaction rates and yields as well as enthalpies of vaporization and the O : C of secondary organic aerosol surrogates. Our results suggest an average ratio of NTVOCs to the sum of non-volatile and semi-volatile organic compounds of ∼ 4.75. The mass yields of these compounds determined for a wide range of atmospherically relevant temperatures and organic aerosol (OA concentrations were predicted to vary between 8 and 30 % after 5 h of continuous aging. Based on the reaction scheme used, reaction rates of the NTVOC mixture range from 3.0 × 10−11 to 4. 0 × 10−11 cm3 molec−1 s−1
Determination of a silane intermolecular force field potential model from an ab initio calculation
International Nuclear Information System (INIS)
Li, Arvin Huang-Te; Chao, Sheng D.; Chang, Chien-Cheng
2010-01-01
Intermolecular interaction potentials of the silane dimer in 12 orientations have been calculated by using the Hartree-Fock (HF) self-consistent theory and the second-order Moeller-Plesset (MP2) perturbation theory. We employed basis sets from Pople's medium-size basis sets [up to 6-311++G(3df, 3pd)] and Dunning's correlation consistent basis sets (up to the triply augmented correlation-consistent polarized valence quadruple-zeta basis set). We found that the minimum energy orientations were the G and H conformers. We have suggested that the Si-H attractions, the central silicon atom size, and electronegativity play essential roles in weakly binding of a silane dimer. The calculated MP2 potential data were employed to parametrize a five-site force field for molecular simulations. The Si-Si, Si-H, and H-H interaction parameters in a pairwise-additive, site-site potential model for silane molecules were regressed from the ab initio energies.
Energy Technology Data Exchange (ETDEWEB)
Nolte-Ernsting, C.C.A.; Krombach, G.; Staatz, G.; Kilbinger, M.; Adam, G.B.; Guenther, R.W. [RWTH Aachen (Germany). Klinik fuer Radiologische Diagnostik
1999-06-01
Purpose: To investigate the feasibility of reconstructing a virtual endoscopy from MR imaging data sets of the upper urinary tract. Method: The data obtained from 28 contrast-enhanced MR urographic examinations (5 normal; 23 pathologic) were post-processed to reconstruct a virtual ureterorenoscopy (VURS) using a threshold image segmentation. The visualization of the upper urinary tract was based on the acquisition of T{sub 1}-weighted 3D gradient-echo sequences after intravenous administration of gadolinium-DTPA and a prior injection of low-dose furosemide. Results: The employed MR urography technique created in all 28 cases a complete and strong contrast enhancement of the urinary tract. These 3D sequence data allowed the reconstruction of a VURS, even when the collecting system was not dilated. The best accuracy was provided by the MR urography sequences with the smallest voxel size. Moreover, the data acquisition based on a breath-hold technique has proved superior to that using a respiratory gating. Inside the renal pelvis, all calices could be assessed by turning the virtual endoscope in the appropriate direction. The visualization of the ureteral orifices in the bladder was also possible. All filling defects that were diagnosed by MR urography could be evaluated from the endoluminal view using the VURS. The exact characterization of the lesions based only on the assessment of the surface structure was difficult. Conclusion: A virtual endoscopy of the upper urinary tract can be successfully reconstructed using the data sets of high-resolution 3D MR urography sequences. (orig.) [Deutsch] Ziel: Untersuchungen zur Anwendung der virtuellen Endoskopie auf MR-tomographische Datensaetze des oberen Harntraktes. Methoden: Die Daten von 28 kontrastangehobenen MR-Urographien (5 normal; 23 pathologisch) wurden zur Erstellung einer virtuellen Ureterorenoskopie (VURS) mittels Schwellenwert-Bildsegmentierung nachverarbeitet. Als Grundlage fuer die Darstellung des Harntraktes
Ab initio investigation of the N2 endash HF complex: Accurate structure and energetics
International Nuclear Information System (INIS)
Woon, D.E.; Dunning, T.H. Jr.; Peterson, K.A.
1996-01-01
Augmented correlation consistent basis sets of double (aug-cc-pVDZ), triple (aug-cc-pVTZ), and modified quadruple zeta (aug-cc-pVQZ') quality have been employed to describe the N 2 endash HF potential energy surface at the Hartree endash Fock level and with single reference correlated wave functions including Mo/ller endash Plesset perturbation theory (MP2, MP3, MP4) and coupled cluster methods [CCSD, CCSD(T)]. The most accurate computed equilibrium binding energies D e are (with counterpoise correction) 810 cm -1 (MP4/aug-cc-pVQZ') and 788 cm -1 [CCSD(T)/aug-cc-pVQZ']. Estimated complete basis set limits of 814 cm -1 (MP4) and 793 cm -1 [CCSD(T)] indicate that the large basis set results are essentially converged. Harmonic frequencies and zero-point energies were determined through the aug-cc-pVTZ level. Combining the zero point energies computed at the aug-cc-pVTZ level with the equilibrium binding energies computed at the aug-cc-pVQZ' level, we predict D 0 values of 322 and 296 cm -1 , respectively, at the MP4 and CCSD(T) levels of theory. Using experimental anharmonic frequencies, on the other hand, the CCSD(T) value of D 0 is increased to 415 cm -1 , in good agreement with the experimental value recently reported by Miller and co-workers, 398±2 cm -1 . copyright 1996 American Institute of Physics
Rotational excitation of methylidynium (CH+) by helium atom at low temperature
International Nuclear Information System (INIS)
Owono Owono, L.C.; Hammami, K.; Jaidane, N.; Ben Lakhdar, Z.
1997-12-01
A two-dimensional (2D) potential energy surface (PES) for the CH + (X 1 Σ + )-He( 1 S) system is calculated at the Coupled Cluster with Single and Double and perturbative Triple excitations (CCSD(T)) level of theory with the augmented correlation consistent valence quadruple zeta (aVQZ) gaussian basis set for a fixed value of the CH + bond length ($2.1371 bohr). Our computations account for basis set superposition errors (BSSE). Bond functions, which have been proven very efficient in reproducing the intersystem correlation interaction energy are placed at mid-distance between the CH + center of mass and He. The PES is found to have a minimum of about 537 cm -1 below the CH + He dissociation limit. This well depth is enough to give rise to a cluster-like, bound structure with a considerable number of rotational levels in the electronic ground state. The PES is fitted on a basis of Legendre polynomials functions. This allows to perform the calculation of state to state rotational integral cross sections of the CH + collision with He in the close-coupling (CC) approach. By averaging the cross sections over a Maxwell-Boltzmann velocity distribution, collisional rates are computed at low temperature (T ≤ 200 K). It is shown that there is, except for energies E -1 , a propensity towards ΔJ even parity transitions. The present study may be of great practical interest for astrophysical observations and laboratory experiments. (author)
International Nuclear Information System (INIS)
1993-09-01
This report forms part of the supporting documentation for the low- and intermediate-level waste repository site selection procedure. The aim of the report is to present the site-specific geological data, and the geosphere database derived therefrom, which were used as a basis for evaluating the long-term safety of a repository at Wellenberg. These data also form a key component of other reports appearing simultaneously with the present one, first on the intercomparison of the four potential sites, (NTB 93-02) and second, on the safety assessment of the Wellenberg site itself (NTB 93-26). The level of detail of the present report is determined by the requirements of the other two reports mentioned, which would include presenting, discussing and justifying the geosphere dataset used in the performance assessment model calculations. The introductory chapter discusses procedures and goals. The second chapter provides an overview of the geographical and geological situation at Wellenberg. Chapter 3 then discusses the planning and progress of the field programme, and the current status of investigations is presented. The fourth chapter presents the geological situation at the Wellenberg site and describes the concept and models formulated on the basis of this information. Chapter 5 derives the performance assessment and engineering datasets, based on the investigations, concepts and modelling exercises described in chapter 4. In summary, it can be said that, to date, the investigation results from Wellenberg have confirmed predictions in all relevant respects and, in some cases, have even exceeded expectations (e.g. in relation to the available volume of host rock). (author) figs., tabs., 141 refs
Intramolecular BSSE and dispersion affect the structure of a dipeptide conformer
Hameed, Rabia; Khan, Afsar; van Mourik, Tanja
2018-05-01
B3LYP and MP2 calculations with the commonly-used 6-31+G(d) basis set predict qualitatively different structures for the Tyr-Gly conformer book1, which is the most stable conformer identified in a previous study. The structures differ mainly in the ψtyr Ramachandran angle (138° in the B3LYP structure and 120° in the MP2 structure). The causes for the discrepant structures are attributed to missing dispersion in the B3LYP calculations and large intramolecular BSSE in the MP2 calculations. The correct ψtyr value is estimated to be 130°. The MP2/6-31+G(d) profile identified an additional conformer, not present on the B3LYP surface, with a ψtyr value of 96° and a more folded structure. This minimum is, however, likely an artefact of large intramolecular BSSE values. We recommend the use of basis sets of at least quadruple-zeta quality in density functional theory (DFT), DFTaugmented with an empirical dispersion term (DFT-D) and second-order Møller-Plesset perturbation theory (MP2 ) calculations in cases where intramolecular BSSE is expected to be large.
Intermolecular potential energy surface and thermophysical properties of the CH4-N2 system.
Hellmann, Robert; Bich, Eckard; Vogel, Eckhard; Vesovic, Velisa
2014-12-14
A five-dimensional potential energy surface (PES) for the interaction of a rigid methane molecule with a rigid nitrogen molecule was determined from quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the CCSD(T) level of theory was utilized to compute a total of 743 points on the PES. The interaction energies were calculated using basis sets of up to quadruple-zeta quality with bond functions and were extrapolated to the complete basis set limit. An analytical site-site potential function with nine sites for methane and five sites for nitrogen was fitted to the interaction energies. The PES was validated by calculating the cross second virial coefficient as well as the shear viscosity and binary diffusion coefficient in the dilute-gas limit for CH4-N2 mixtures. An improved PES was obtained by adjusting a single parameter of the analytical potential function in such a way that quantitative agreement with the most accurate experimental values of the cross second virial coefficient was achieved. The transport property values obtained with the adjusted PES are in good agreement with the best experimental data.
International Nuclear Information System (INIS)
Goncharov, V.K.; Krekoten', O.V.; Makarov, V.V.
2015-01-01
The main aim of this article is to assess experimentally the possibility for the development and manufacturing of a high-power pulse X-ray source on the basis of a high-current electron accelerator of the diode type. This task was realized using a vacuum diode with the explosive plasma cathode from brass and an anode of aluminum foil 850 microns thick. As a result of the experiments performed, it is shown that, for this metal of the anode, the component of X-rays, propagating along electron beam motion, has bigger energy weight than the reflected one. The photographic paper placed in a black dense paper holder was used as a sensor. It is necessary to mark that at present the current investigations have a purely qualitative character. At the same time, the authors have succeeded to define an angle of divergence (~90°) of the generated radiation after an aluminum target. The possibility of generating bremsstrahlung and also the energy estimates indicate applicability of this installation in pure research, and application-oriented purposes, for example, for monitoring of the radiation stability of different electronic products. (authors)
Matrix-isolation FT-IR spectra and theoretical study of dimethyl sulfate
Borba, Ana; Gómez-Zavaglia, Andrea; Simões, Pedro N. N. L.; Fausto, Rui
2005-05-01
The preferred conformations of dimethyl sulfate and their vibrational spectra were studied by matrix-isolation FT-IR spectroscopy and theoretical methods (DFT and MP2, with basis sets of different sizes, including the quadruple-zeta, aug-cc-pVQZ basis). Conformer GG (of C 2 symmetry and exhibiting O sbnd S sbnd O sbnd C dihedral angles of 74.3°) was found to be the most stable conformer in both the gaseous phase and isolated in argon. Upon annealing of the matrix, the less stable observed conformer (GT; with C 1 symmetry) quickly converts to the GG conformer, with the resulting species being embedded in a matrix-cage which corresponds to the most stable matrix-site for GG form. The highest energy TT conformer, which was assumed to be the most stable conformer in previous studies, is predicted by the calculations to have a relative energy of ca. 10 kJ mol -1 and was not observed in the spectra of the matrix-isolated compound.
International Nuclear Information System (INIS)
R.J. Garrett
2002-01-01
As part of the internal Integrated Safety Management Assessment verification process, it was determined that there was a lack of documentation that summarizes the safety basis of the current Yucca Mountain Project (YMP) site characterization activities. It was noted that a safety basis would make it possible to establish a technically justifiable graded approach to the implementation of the requirements identified in the Standards/Requirements Identification Document. The Standards/Requirements Identification Documents commit a facility to compliance with specific requirements and, together with the hazard baseline documentation, provide a technical basis for ensuring that the public and workers are protected. This Safety Basis Report has been developed to establish and document the safety basis of the current site characterization activities, establish and document the hazard baseline, and provide the technical basis for identifying structures, systems, and components (SSCs) that perform functions necessary to protect the public, the worker, and the environment from hazards unique to the YMP site characterization activities. This technical basis for identifying SSCs serves as a grading process for the implementation of programs such as Conduct of Operations (DOE Order 5480.19) and the Suspect/Counterfeit Items Program. In addition, this report provides a consolidated summary of the hazards analyses processes developed to support the design, construction, and operation of the YMP site characterization facilities and, therefore, provides a tool for evaluating the safety impacts of changes to the design and operation of the YMP site characterization activities
Energy Technology Data Exchange (ETDEWEB)
R.J. Garrett
2002-01-14
As part of the internal Integrated Safety Management Assessment verification process, it was determined that there was a lack of documentation that summarizes the safety basis of the current Yucca Mountain Project (YMP) site characterization activities. It was noted that a safety basis would make it possible to establish a technically justifiable graded approach to the implementation of the requirements identified in the Standards/Requirements Identification Document. The Standards/Requirements Identification Documents commit a facility to compliance with specific requirements and, together with the hazard baseline documentation, provide a technical basis for ensuring that the public and workers are protected. This Safety Basis Report has been developed to establish and document the safety basis of the current site characterization activities, establish and document the hazard baseline, and provide the technical basis for identifying structures, systems, and components (SSCs) that perform functions necessary to protect the public, the worker, and the environment from hazards unique to the YMP site characterization activities. This technical basis for identifying SSCs serves as a grading process for the implementation of programs such as Conduct of Operations (DOE Order 5480.19) and the Suspect/Counterfeit Items Program. In addition, this report provides a consolidated summary of the hazards analyses processes developed to support the design, construction, and operation of the YMP site characterization facilities and, therefore, provides a tool for evaluating the safety impacts of changes to the design and operation of the YMP site characterization activities.
BWR NSSS design basis documentation
International Nuclear Information System (INIS)
Vij, R.S.; Bates, R.E.
2004-01-01
programs that GE has participated in and describes the different options and approaches that have been used by various utilities in their design basis programs. Some of these variations deal with the scope and depth of coverage of the information, while others are related to the process (how the work is done). Both of these topics can have a significant effect on the program cost. Some insight into these effects is provided. The final section of the paper presents a set of lessons learned and a recommendation for an optimum approach to a design basis information program. The lessons learned reflect the knowledge that GE has gained by participating in design basis programs with nineteen domestic and international BWR owner/operators. The optimum approach described in this paper is GE's attempt to define a set of information and a work process for a utility/GE NSSS Design Basis Information program that will maximize the cost effectiveness of the program for the utility. (author)
Probing community nurses' professional basis
DEFF Research Database (Denmark)
Schaarup, Clara; Pape-Haugaard, Louise; Jensen, Merete Hartun
2017-01-01
Complicated and long-lasting wound care of diabetic foot ulcers are moving from specialists in wound care at hospitals towards community nurses without specialist diabetic foot ulcer wound care knowledge. The aim of the study is to elucidate community nurses' professional basis for treating...... diabetic foot ulcers. A situational case study design was adopted in an archetypical Danish community nursing setting. Experience is a crucial component in the community nurses' professional basis for treating diabetic foot ulcers. Peer-to-peer training is the prevailing way to learn about diabetic foot...... ulcer, however, this contributes to the risk of low evidence-based practice. Finally, a frequent behaviour among the community nurses is to consult colleagues before treating the diabetic foot ulcers....
Authorization basis requirements comparison report
Energy Technology Data Exchange (ETDEWEB)
Brantley, W.M.
1997-08-18
The TWRS Authorization Basis (AB) consists of a set of documents identified by TWRS management with the concurrence of DOE-RL. Upon implementation of the TWRS Basis for Interim Operation (BIO) and Technical Safety Requirements (TSRs), the AB list will be revised to include the BIO and TSRs. Some documents that currently form part of the AB will be removed from the list. This SD identifies each - requirement from those documents, and recommends a disposition for each to ensure that necessary requirements are retained when the AB is revised to incorporate the BIO and TSRs. This SD also identifies documents that will remain part of the AB after the BIO and TSRs are implemented. This document does not change the AB, but provides guidance for the preparation of change documentation.
Authorization basis requirements comparison report
International Nuclear Information System (INIS)
Brantley, W.M.
1997-01-01
The TWRS Authorization Basis (AB) consists of a set of documents identified by TWRS management with the concurrence of DOE-RL. Upon implementation of the TWRS Basis for Interim Operation (BIO) and Technical Safety Requirements (TSRs), the AB list will be revised to include the BIO and TSRs. Some documents that currently form part of the AB will be removed from the list. This SD identifies each - requirement from those documents, and recommends a disposition for each to ensure that necessary requirements are retained when the AB is revised to incorporate the BIO and TSRs. This SD also identifies documents that will remain part of the AB after the BIO and TSRs are implemented. This document does not change the AB, but provides guidance for the preparation of change documentation
CLOPW; a mixed basis set full potential electronic structure method
Bekker, H.G.; Bekker, Hermie Gerhard
1997-01-01
This thesis is about the development of the full potental CLOPW package for electronic structure calculations. Chapter 1 provides the necessary background in the theory of solid state physics. It gives a short overview of the effective one particle model as commonly used in solid state physics. It
Theoretical study of the D-->C emission spectrum of NO(2).
Schinke, R
2008-09-28
The 3 (2)A(')(D)-->1 (2)A(")(C) emission spectrum of NO(2) has been calculated by means of exact dynamics calculations and an accurate potential energy surface for the C state. The potential energy surface has been obtained by electronic structure calculations employing the internally contracted multireference configuration interaction method plus Davidson correction and the augmented correlation consistent polarized quadruple zeta basis set. The calculated spectrum, based on energies as well as intensities, agrees well with the measured one. Despite the two asymmetric C(s) potential wells of the C potential energy surface, the spectrum is best described by a C(2v) assignment in terms of symmetric stretch, bending, and antisymmetric stretch quantum numbers. The barrier separating the two wells is merely of the order of 500 cm(-1) with the consequence that only the two lowest states, (0,0,0) and (0,0,1), show a tunneling splitting. Essential for the correct assignment of the spectrum is the pronounced negative anharmonicity of the antisymmetric stretch mode. Excitation of the symmetric stretch mode is not directly seen in the main part of the spectrum.
Directory of Open Access Journals (Sweden)
Holger F. Bettinger
2013-04-01
Full Text Available The ring opening of the Dewar form of 1,2-dihydro-1,2-azaborine, 2-aza-3-borabicyclo[2.2.0]hex-5-ene (3 is investigated by theoretical methods by using multiconfiguration SCF (CASSCF and coupled cluster theory [CCSD(T] with basis sets up to polarised quadruple-zeta quality. The title compound was previously reported to form photochemically in cryogenic noble gas matrices from 1,2-dihydro-1,2-azaborine (4. Four reaction paths for the thermal ring opening of 3 to 4 could be identified. These are the conventional disrotatory and conrotatory electrocyclic ring-opening pathways where the BN unit is only a bystander. Two more favourable paths are stepwise and involve 1,3-boron–carbon interactions. The lowest energy barrier for the isomerisation reaction, 22 kcal mol−1, should be high enough for an experimental observation in solution. However, in solution the dimerisation of 3 is computed to have a very low barrier (3 kcal mol−1, and thus 3 is expected to be a short-lived reactive intermediate.
Theoretical basis for dosimetry
International Nuclear Information System (INIS)
Carlsson, G.A.
1985-01-01
Radiation dosimetry is fundamental to all fields of science dealing with radiation effects and is concerned with problems which are often intricate as hinted above. A firm scientific basis is needed to face increasing demands on accurate dosimetry. This chapter is an attempt to review and to elucidate the elements for such a basis. Quantities suitable for radiation dosimetry have been defined in the unique work to coordinate radiation terminology and usage by the International Commission on Radiation Units and Measurements, ICRU. Basic definitions and terminology used in this chapter conform with the recent ''Radiation Quantities and Units, Report 33'' of the ICRU
Economic communication model set
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.
DEFF Research Database (Denmark)
Tsapatsaris, Nikolaos; Willendrup, Peter Kjær; E. Lechner, Ruep
2015-01-01
Results based on virtual instrument models for the first high-flux, high-resolution, spallation based, backscattering spectrometer, BASIS are presented in this paper. These were verified using the Monte Carlo instrument simulation packages McStas and VITESS. Excellent agreement of the neutron count...... are pivotal to the conceptual design of the next generation backscattering spectrometer, MIRACLES at the European Spallation Source....
International Nuclear Information System (INIS)
Woon, D.E.; Peterson, K.A.; Dunning, T.H. Jr.
1998-01-01
The interaction of Ar with H 2 and HCl has been studied using Moeller - Plesset perturbation theory (MP2, MP3, MP4) and coupled-cluster [CCSD, CCSD(T)] methods with augmented correlation consistent basis sets. Basis sets as large as triply augmented quadruple zeta quality were used to investigate the convergence trends. Interaction energies were determined using the supermolecule approach with the counterpoise correction to account for basis set superposition error. Comparison with the available empirical potentials finds excellent agreement for both binding energies and transition state. For Ar - H 2 , the estimated complete basis set (CBS) limits for the binding energies of the two equivalent minima and the connecting transition state (TS) are, respectively, 55 and 47cm -1 at the MP4 level and 54 and 46cm -1 at the CCSD(T) level, respectively [the XC(fit) empirical potential of Bissonnette et al. [J. Chem. Phys. 105, 2639 (1996)] yields 56.6 and 47.8cm -1 for H 2 (v=0)]. The estimated CBS limits for the binding energies of the two minima and transition state of Ar - HCl are 185, 155, and 109cm -1 at the MP4 level and 176, 147, and 105cm -1 at the CCSD(T) level, respectively [the H6(4,3,0) empirical potential of Hutson [J. Phys. Chem. 96, 4237 (1992)] yields 176.0, 148.3, and 103.3cm -1 for HCl (v=0)]. Basis sets containing diffuse functions of (dfg) symmetries were found to be essential for accurately modeling these two complexes, which are largely bound by dispersion and induction forces. Highly correlated wave functions were also required for accurate results. This was found to be particularly true for ArHCl, where significant differences in calculated binding energies were observed between MP2, MP4, and CCSD(T). copyright 1998 American Institute of Physics
Energy Technology Data Exchange (ETDEWEB)
Larsen, G.; Soerensen, P. [Risoe National Lab., Roskilde (Denmark)
1996-09-01
Design Basis Program 2 (DBP2) is comprehensive fully coupled code which has the capability to operate in the time domain as well as in the frequency domain. The code was developed during the period 1991-93 and succeed Design Basis 1, which is a one-blade model presuming stiff tower, transmission system and hub. The package is designed for use on a personal computer and offers a user-friendly environment based on menu-driven editing and control facilities, and with graphics used extensively for the data presentation. Moreover in-data as well as results are dumped on files in Ascii-format. The input data is organized in a in-data base with a structure that easily allows for arbitrary combinations of defined structural components and load cases. (au)
Radioactive Waste Management Basis
International Nuclear Information System (INIS)
Perkins, B.K.
2009-01-01
The purpose of this Radioactive Waste Management Basis is to describe the systematic approach for planning, executing, and evaluating the management of radioactive waste at LLNL. The implementation of this document will ensure that waste management activities at LLNL are conducted in compliance with the requirements of DOE Order 435.1, Radioactive Waste Management, and the Implementation Guide for DOE Manual 435.1-1, Radioactive Waste Management Manual. Technical justification is provided where methods for meeting the requirements of DOE Order 435.1 deviate from the DOE Manual 435.1-1 and Implementation Guide.
Molecular basis for mitochondrial signaling
2017-01-01
This book covers recent advances in the study of structure, function, and regulation of metabolite, protein and ion translocating channels, and transporters in mitochondria. A wide array of cutting-edge methods are covered, ranging from electrophysiology and cell biology to bioinformatics, as well as structural, systems, and computational biology. At last, the molecular identity of two important channels in the mitochondrial inner membrane, the mitochondrial calcium uniporter and the mitochondrial permeability transition pore have been established. After years of work on the physiology and structure of VDAC channels in the mitochondrial outer membrane, there have been multiple discoveries on VDAC permeation and regulation by cytosolic proteins. Recent breakthroughs in structural studies of the mitochondrial cholesterol translocator reveal a set of novel unexpected features and provide essential clues for defining therapeutic strategies. Molecular Basis for Mitochondrial Signaling covers these and many more re...
Harman, Nate
2016-01-01
We consider the following counting problem related to the card game SET: How many $k$-element SET-free sets are there in an $n$-dimensional SET deck? Through a series of algebraic reformulations and reinterpretations, we show the answer to this question satisfies two polynomiality conditions.
Energy Technology Data Exchange (ETDEWEB)
NONE
2002-01-01
Following on from the Final Report of the EDA(DS/21), and the summary of the ITER Final Design report(DS/22), the technical basis gives further details of the design of ITER. It is in two parts. The first, the Plant Design specification, summarises the main constraints on the plant design and operation from the viewpoint of engineering and physics assumptions, compliance with safety regulations, and siting requirements and assumptions. The second, the Plant Description Document, describes the physics performance and engineering characteristics of the plant design, illustrates the potential operational consequences foe the locality of a generic site, gives the construction, commissioning, exploitation and decommissioning schedule, and reports the estimated lifetime costing based on data from the industry of the EDA parties.
International Nuclear Information System (INIS)
2002-01-01
Following on from the Final Report of the EDA(DS/21), and the summary of the ITER Final Design report(DS/22), the technical basis gives further details of the design of ITER. It is in two parts. The first, the Plant Design specification, summarises the main constraints on the plant design and operation from the viewpoint of engineering and physics assumptions, compliance with safety regulations, and siting requirements and assumptions. The second, the Plant Description Document, describes the physics performance and engineering characteristics of the plant design, illustrates the potential operational consequences foe the locality of a generic site, gives the construction, commissioning, exploitation and decommissioning schedule, and reports the estimated lifetime costing based on data from the industry of the EDA parties
The Biological Basis of Learning and Individuality.
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)
The Emotional and Moral Basis of Rationality
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…
Automatic sets and Delone sets
International Nuclear Information System (INIS)
Barbe, A; Haeseler, F von
2004-01-01
Automatic sets D part of Z m are characterized by having a finite number of decimations. They are equivalently generated by fixed points of certain substitution systems, or by certain finite automata. As examples, two-dimensional versions of the Thue-Morse, Baum-Sweet, Rudin-Shapiro and paperfolding sequences are presented. We give a necessary and sufficient condition for an automatic set D part of Z m to be a Delone set in R m . The result is then extended to automatic sets that are defined as fixed points of certain substitutions. The morphology of automatic sets is discussed by means of examples
The biological basis of radiotherapy
International Nuclear Information System (INIS)
Steel, G.G.; Adams, G.E.; Horwich, A.
1989-01-01
The focus of this book is the biological basis of radiotherapy. The papers presented include: Temporal stages of radiation action:free radical processes; The molecular basis of radiosensitivity; and Radiation damage to early-reacting normal tissue
Advanced Fuel Cycle Cost Basis
Energy Technology Data Exchange (ETDEWEB)
D. E. Shropshire; K. A. Williams; W. B. Boore; J. D. Smith; B. W. Dixon; M. Dunzik-Gougar; R. D. Adams; D. Gombert; E. Schneider
2009-12-01
This report, commissioned by the U.S. Department of Energy (DOE), provides a comprehensive set of cost data supporting a cost analysis for the relative economic comparison of options for use in the Advanced Fuel Cycle Initiative (AFCI) Program. The report describes the AFCI cost basis development process, reference information on AFCI cost modules, a procedure for estimating fuel cycle costs, economic evaluation guidelines, and a discussion on the integration of cost data into economic computer models. This report contains reference cost data for 25 cost modules—23 fuel cycle cost modules and 2 reactor modules. The cost modules were developed in the areas of natural uranium mining and milling, conversion, enrichment, depleted uranium disposition, fuel fabrication, interim spent fuel storage, reprocessing, waste conditioning, spent nuclear fuel (SNF) packaging, long-term monitored retrievable storage, near surface disposal of low-level waste (LLW), geologic repository and other disposal concepts, and transportation processes for nuclear fuel, LLW, SNF, transuranic, and high-level waste.
Advanced Fuel Cycle Cost Basis
Energy Technology Data Exchange (ETDEWEB)
D. E. Shropshire; K. A. Williams; W. B. Boore; J. D. Smith; B. W. Dixon; M. Dunzik-Gougar; R. D. Adams; D. Gombert
2007-04-01
This report, commissioned by the U.S. Department of Energy (DOE), provides a comprehensive set of cost data supporting a cost analysis for the relative economic comparison of options for use in the Advanced Fuel Cycle Initiative (AFCI) Program. The report describes the AFCI cost basis development process, reference information on AFCI cost modules, a procedure for estimating fuel cycle costs, economic evaluation guidelines, and a discussion on the integration of cost data into economic computer models. This report contains reference cost data for 26 cost modules—24 fuel cycle cost modules and 2 reactor modules. The cost modules were developed in the areas of natural uranium mining and milling, conversion, enrichment, depleted uranium disposition, fuel fabrication, interim spent fuel storage, reprocessing, waste conditioning, spent nuclear fuel (SNF) packaging, long-term monitored retrievable storage, near surface disposal of low-level waste (LLW), geologic repository and other disposal concepts, and transportation processes for nuclear fuel, LLW, SNF, and high-level waste.
Advanced Fuel Cycle Cost Basis
Energy Technology Data Exchange (ETDEWEB)
D. E. Shropshire; K. A. Williams; W. B. Boore; J. D. Smith; B. W. Dixon; M. Dunzik-Gougar; R. D. Adams; D. Gombert; E. Schneider
2008-03-01
This report, commissioned by the U.S. Department of Energy (DOE), provides a comprehensive set of cost data supporting a cost analysis for the relative economic comparison of options for use in the Advanced Fuel Cycle Initiative (AFCI) Program. The report describes the AFCI cost basis development process, reference information on AFCI cost modules, a procedure for estimating fuel cycle costs, economic evaluation guidelines, and a discussion on the integration of cost data into economic computer models. This report contains reference cost data for 25 cost modules—23 fuel cycle cost modules and 2 reactor modules. The cost modules were developed in the areas of natural uranium mining and milling, conversion, enrichment, depleted uranium disposition, fuel fabrication, interim spent fuel storage, reprocessing, waste conditioning, spent nuclear fuel (SNF) packaging, long-term monitored retrievable storage, near surface disposal of low-level waste (LLW), geologic repository and other disposal concepts, and transportation processes for nuclear fuel, LLW, SNF, transuranic, and high-level waste.
Accelerating GW calculations with optimal polarizability basis
Energy Technology Data Exchange (ETDEWEB)
Umari, P.; Stenuit, G. [CNR-IOM DEMOCRITOS Theory Elettra Group, Basovizza (Trieste) (Italy); Qian, X.; Marzari, N. [Department of Materials Science and Engineering, MIT, Cambridge, MA (United States); Giacomazzi, L.; Baroni, S. [CNR-IOM DEMOCRITOS Theory Elettra Group, Basovizza (Trieste) (Italy); SISSA - Scuola Internazionale Superiore di Studi Avanzati, Trieste (Italy)
2011-03-15
We present a method for accelerating GW quasi-particle (QP) calculations. This is achieved through the introduction of optimal basis sets for representing polarizability matrices. First the real-space products of Wannier like orbitals are constructed and then optimal basis sets are obtained through singular value decomposition. Our method is validated by calculating the vertical ionization energies of the benzene molecule and the band structure of crystalline silicon. Its potentialities are illustrated by calculating the QP spectrum of a model structure of vitreous silica. Finally, we apply our method for studying the electronic structure properties of a model of quasi-stoichiometric amorphous silicon nitride and of its point defects. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
REFORMASI SISTEM AKUNTANSI CASH BASIS MENUJU SISTEM AKUNTANSI ACCRUAL BASIS
Directory of Open Access Journals (Sweden)
Yuri Rahayu
2016-03-01
Full Text Available Abstract – Accounting reform movement was born with the aim of structuring the direction of improvement . This movement is characterized by the enactment of the Act of 2003 and Act 1 of 2004, which became the basis of the birth of Government Regulation No.24 of 2005 on Government Accounting Standards ( SAP . The general, accounting is based on two systems, the cash basis and the accrual basis. The facts speak far students still at problem with differences to the two methods that result in a lack of understanding on the treatment system for recording. The purpose method of research is particularly relevant to student references who are learning basic accounting so that it can provide information and more meaningful understanding of the accounting method cash basis and Accrual basis. This research was conducted through a normative approach, by tracing the document that references a study/library that combines source of reference that can be believed either from books and the internet are processed with a foundation of knowledge and experience of the author. The conclusion can be drawn that basically to be able to understand the difference of the system and the Cash Basis accrual student base treatment requires an understanding of both methods. To be able to have the ability and understanding of both systems required reading exercises and reference sources. Keywords : Reform, cash basis, accrual basis Abstrak - Gerakan reformasi akuntansi dilahirkan dengan tujuan penataan ke arah perbaikan. Gerakan ini ditandai dengan dikeluarkannya Undang-Undang tahun 2003 dan Undang-Undang No.1 Tahun 2004 yang menjadi dasar lahirnya Peraturan Pemerintah No.24 Tahun 2005 tentang Standar Akuntansi Pemerintah (SAP . Pada umumnya pencatatan akuntansi di dasarkan pada dua sistem yaitu basis kas (Cash Basis dan basis akrual (Accrual Basis. Fakta berbicara Selama ini mahasiswa masih dibinggungkan dengan perbedaan ke dua metode itu sehingga
Doubly stochastic radial basis function methods
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).
[Basis for designing a medical course curriculum].
Villarreal, R; Bojalil, L F; Mercer, H
1977-01-01
This article sets forth the reasons for the structure given to the Division of Biology and Health on the Xochimilco campus of Metropolitan Autonomous University in Mexico: to adjust the university to the process of social change going forward in the country and gear the university to the problems of the present by avoiding the rigidity of its structure. The basic aspects of curriculum design are cited against a background of an historical analysis of the socioeconomic structure of education and health. The principles underlying the curriculum and the course work are then described on the basis of that analysis.
Acceptable risk as a basis for design
International Nuclear Information System (INIS)
Vrijling, J.K.; Hengel, W. van; Houben, R.J.
1998-01-01
Historically, human civilisations have striven to protect themselves against natural and man-made hazards. The degree of protection is a matter of political choice. Today this choice should be expressed in terms of risk and acceptable probability of failure to form the basis of the probabilistic design of the protection. It is additionally argued that the choice for a certain technology and the connected risk is made in a cost-benefit framework. The benefits and the costs including risk are weighed in the decision process. A set of rules for the evaluation of risk is proposed and tested in cases. The set of rules leads to technical advice in a question that has to be decided politically
Genetic basis of chronic pancreatitis
Jansen, JBMJ; Morsche, RT; van Goor, Harry; Drenth, JPH
2002-01-01
Background: Pancreatitis has a proven genetic basis in a minority of patients. Methods: Review of the literature on genetics of pancreatitis. Results: Ever since the discovery that in most patients with hereditary pancreatitis a mutation in the gene encoding for cationic trypsinogen (R122H) was
Ellipsoidal basis for isotropic oscillator
International Nuclear Information System (INIS)
Kallies, W.; Lukac, I.; Pogosyan, G.S.; Sisakyan, A.N.
1994-01-01
The solutions of the Schroedinger equation are derived for the isotropic oscillator potential in the ellipsoidal coordinate system. The explicit expression is obtained for the ellipsoidal integrals of motion through the components of the orbital moment and Demkov's tensor. The explicit form of the ellipsoidal basis is given for the lowest quantum numbers. 10 refs.; 1 tab. (author)
Molecular basis of familial hypercholesterolemia
Bruikman, Caroline S.; Hovingh, Gerard K.; Kastelein, John J. P.
2017-01-01
Purpose of review To provide an overview about the molecular basis of familial hypercholesterolemia. Recent findings Familial hypercholesterolemia is a common hereditary cause of premature coronary heart disease. It has been estimated that 1 in every 250 individuals has heterozygous familial
Basis reduction for layered lattices
E.L. Torreão Dassen (Erwin)
2011-01-01
htmlabstractWe develop the theory of layered Euclidean spaces and layered lattices. With this new theory certain problems that usually are solved by using classical lattices with a "weighting" gain a new, more natural form. Using the layered lattice basis reduction algorithms introduced here these
Mixtures of truncated basis functions
DEFF Research Database (Denmark)
Langseth, Helge; Nielsen, Thomas Dyhre; Rumí, Rafael
2012-01-01
In this paper we propose a framework, called mixtures of truncated basis functions (MoTBFs), for representing general hybrid Bayesian networks. The proposed framework generalizes both the mixture of truncated exponentials (MTEs) framework and the mixture of polynomials (MoPs) framework. Similar t...
Probabilistic Open Set Recognition
Jain, Lalit Prithviraj
support vector machines. Building from the success of statistical EVT based recognition methods such as PI-SVM and W-SVM on the open set problem, we present a new general supervised learning algorithm for multi-class classification and multi-class open set recognition called the Extreme Value Local Basis (EVLB). The design of this algorithm is motivated by the observation that extrema from known negative class distributions are the closest negative points to any positive sample during training, and thus should be used to define the parameters of a probabilistic decision model. In the EVLB, the kernel distribution for each positive training sample is estimated via an EVT distribution fit over the distances to the separating hyperplane between positive training sample and closest negative samples, with a subset of the overall positive training data retained to form a probabilistic decision boundary. Using this subset as a frame of reference, the probability of a sample at test time decreases as it moves away from the positive class. Possessing this property, the EVLB is well-suited to open set recognition problems where samples from unknown or novel classes are encountered at test. Our experimental evaluation shows that the EVLB provides a substantial improvement in scalability compared to standard radial basis function kernel machines, as well as P I-SVM and W-SVM, with improved accuracy in many cases. We evaluate our algorithm on open set variations of the standard visual learning benchmarks, as well as with an open subset of classes from Caltech 256 and ImageNet. Our experiments show that PI-SVM, WSVM and EVLB provide significant advances over the previous state-of-the-art solutions for the same tasks.
Assessment of WWER fuel condition in design basis accident
International Nuclear Information System (INIS)
Bibilashvili, Yu.; Sokolov, N.; Andreeva-Andrievskaya, L.; Vlasov, Yu.; Nechaeva, O.; Salatov, A.
1994-01-01
The fuel behaviour in design basis accidents is assessed by means of the verified code RAPTA-5. The code uses a set of high temperature physico-chemical properties of the fuel components as determined for commercially produced materials, fuel rod simulators and fuel rod bundles. The WWER fuel criteria available in Russia for design basis accidents do not generally differ from the similar criteria adopted for PWR's. 12 figs., 11 refs
Assessment of WWER fuel condition in design basis accident
Energy Technology Data Exchange (ETDEWEB)
Bibilashvili, Yu; Sokolov, N; Andreeva-Andrievskaya, L; Vlasov, Yu; Nechaeva, O; Salatov, A [Vsesoyuznyj Nauchno-Issledovatel` skij Inst. Neorganicheskikh Materialov, Moscow (Russian Federation)
1994-12-31
The fuel behaviour in design basis accidents is assessed by means of the verified code RAPTA-5. The code uses a set of high temperature physico-chemical properties of the fuel components as determined for commercially produced materials, fuel rod simulators and fuel rod bundles. The WWER fuel criteria available in Russia for design basis accidents do not generally differ from the similar criteria adopted for PWR`s. 12 figs., 11 refs.
Hanford Generic Interim Safety Basis
Energy Technology Data Exchange (ETDEWEB)
Lavender, J.C.
1994-09-09
The purpose of this document is to identify WHC programs and requirements that are an integral part of the authorization basis for nuclear facilities that are generic to all WHC-managed facilities. The purpose of these programs is to implement the DOE Orders, as WHC becomes contractually obligated to implement them. The Hanford Generic ISB focuses on the institutional controls and safety requirements identified in DOE Order 5480.23, Nuclear Safety Analysis Reports.
Hanford Generic Interim Safety Basis
International Nuclear Information System (INIS)
Lavender, J.C.
1994-01-01
The purpose of this document is to identify WHC programs and requirements that are an integral part of the authorization basis for nuclear facilities that are generic to all WHC-managed facilities. The purpose of these programs is to implement the DOE Orders, as WHC becomes contractually obligated to implement them. The Hanford Generic ISB focuses on the institutional controls and safety requirements identified in DOE Order 5480.23, Nuclear Safety Analysis Reports
Intracellular recovery - basis of hyperfractionation
International Nuclear Information System (INIS)
Hagen, U.; Guttenberger, R.; Kummermehr, J.
1988-01-01
The radiobiological basis fo a hyperfractionated radiation therapy versus conventional fractionation with respect to therapeutic gain, i.e., improved normal tissue sparing for the same level of tumour cell inactivation, will be presented. Data on the recovery potential of various tissues as well as the kinetics of repair will be given. The problem of incomplete repair with short irradiation intervals will be discussed. (orig.) [de
Genetic basis of atrial fibrillation
Directory of Open Access Journals (Sweden)
Oscar Campuzano
2016-12-01
Full Text Available Atrial fibrillation is the most common sustained arrhythmia and remains as one of main challenges in current clinical practice. The disease may be induced secondary to other diseases such as hypertension, valvular heart disease, and heart failure, conferring an increased risk of stroke and sudden death. Epidemiological studies have provided evidence that genetic factors play an important role and up to 30% of clinically diagnosed patients may have a family history of atrial fibrillation. To date, several rare variants have been identified in a wide range of genes associated with ionic channels, calcium handling protein, fibrosis, conduction and inflammation. Important advances in clinical, genetic and molecular basis have been performed over the last decade, improving diagnosis and treatment. However, the genetics of atrial fibrillation is complex and pathophysiological data remains still unraveling. A better understanding of the genetic basis will induce accurate risk stratification and personalized clinical treatment. In this review, we have focused on current genetics basis of atrial fibrillation.
SIS - Species and Stock Administrative Data Set
National Oceanic and Atmospheric Administration, Department of Commerce — The Species and Stock Administrative data set within the Species Information System (SIS) defines entities within the database that serve as the basis for recording...
Web Enabled DROLS Verity TopicSets
National Research Council Canada - National Science Library
Tong, Richard
1999-01-01
The focus of this effort has been the design and development of automatically generated TopicSets and HTML pages that provide the basis of the required search and browsing capability for DTIC's Web Enabled DROLS System...
Conceptual basis of the master directed diagram
International Nuclear Information System (INIS)
Kelly, M.; Billington, D.
1998-01-01
This document forms part of a suite of documents describing the Nirex model development programme. The programme is designed to provide a clear audit trail from the identification of significant features, events and processes (FEPs) to the models and modelling processes employed within a detailed safety assessment. A five stage approach has been adopted, which provides a systematic framework for addressing uncertainty and for the documentation of all modelling decisions and assumptions. The five stages are as follows: Stage 1: EP analysis - compilation and structuring of a FEP database; Stage 2: Scenario and conceptual model development; Stage 3: mathematical model development; Stage 4: Software development; Stage 5: confidence building. This report describes the work involved in Stage 1 of the Nirex model development programme, FEP analysis. The aim of FEP analysis is to produce a set of FEPs and FEP interactions that form the basis for the scenario and conceptual model development in Stage 2. There are two requirements for the set of FEPs and FEP interactions; first, all aspects material to the performance of the disposal system should be covered, i.e. the set should be comprehensive, and secondly a clear audit trail of decisions, consensus and analysis should be maintained
TreeBASIS Feature Descriptor and Its Hardware Implementation
Directory of Open Access Journals (Sweden)
Spencer Fowers
2014-01-01
Full Text Available This paper presents a novel feature descriptor called TreeBASIS that provides improvements in descriptor size, computation time, matching speed, and accuracy. This new descriptor uses a binary vocabulary tree that is computed using basis dictionary images and a test set of feature region images. To facilitate real-time implementation, a feature region image is binary quantized and the resulting quantized vector is passed into the BASIS vocabulary tree. A Hamming distance is then computed between the feature region image and the effectively descriptive basis dictionary image at a node to determine the branch taken and the path the feature region image takes is saved as a descriptor. The TreeBASIS feature descriptor is an excellent candidate for hardware implementation because of its reduced descriptor size and the fact that descriptors can be created and features matched without the use of floating point operations. The TreeBASIS descriptor is more computationally and space efficient than other descriptors such as BASIS, SIFT, and SURF. Moreover, it can be computed entirely in hardware without the support of a CPU for additional software-based computations. Experimental results and a hardware implementation show that the TreeBASIS descriptor compares well with other descriptors for frame-to-frame homography computation while requiring fewer hardware resources.
Thermodynamic basis for cluster kinetics
DEFF Research Database (Denmark)
Hu, Lina; Bian, Xiufang; Qin, Xubo
2006-01-01
Due to the inaccessibility of the supercooled region of marginal metallic glasses (MMGs) within the experimental time window, we study the cluster kinetics above the liquidus temperature, Tl, to acquire information on the fragility of the MMG systems. Thermodynamic basis for the stability...... of locally ordered structure in the MMG liquids is discussed in terms of the two-order-parameter model. It is found that the Arrhenius activation energy of clusters, h, is proportional to the chemical mixing enthalpy of alloys, Hchem. Fragility of the MMG forming liquids can be described by the ratio...
OSR encapsulation basis -- 100-KW
International Nuclear Information System (INIS)
Meichle, R.H.
1995-01-01
The purpose of this report is to provide the basis for a change in the Operations Safety Requirement (OSR) encapsulated fuel storage requirements in the 105 KW fuel storage basin which will permit the handling and storing of encapsulated fuel in canisters which no longer have a water-free space in the top of the canister. The scope of this report is limited to providing the change from the perspective of the safety envelope (bases) of the Safety Analysis Report (SAR) and Operations Safety Requirements (OSR). It does not change the encapsulation process itself
The physical basis of chemistry
Warren, Warren S
2000-01-01
If the text you're using for general chemistry seems to lack sufficient mathematics and physics in its presentation of classical mechanics, molecular structure, and statistics, this complementary science series title may be just what you're looking for. Written for the advanced lower-division undergraduate chemistry course, The Physical Basis of Chemistry, Second Edition, offers students an opportunity to understand and enrich the understanding of physical chemistry with some quantum mechanics, the Boltzmann distribution, and spectroscopy. Posed and answered are questions concerning eve
Technical Basis Document (TBD) and user guides
International Nuclear Information System (INIS)
Chiaro, P.J. Jr.
1998-09-01
A Technical Basis Document (TBD) should provide the background information for establishment of an instrument's operational requirements. Due to the amount and location of DOE facilities, no one set of requirements is possible. Operational requirements will vary based on the local environments and missions at each facility. Environmental conditions that can affect an instrument's operations are ambient temperature, humidity, and radio frequency, and to a lesser extent, magnetic fields, and interfering ionizing radiations. Consideration should also be made regarding how an instrument is to be used. If an instrument will be transported around the facility, vibration and shock can cause problems if they are not addressed in the TBD. This document provides guidance for the development of a TBD. This document applies to radiation instruments used for personnel and equipment contamination monitoring, dose rate monitoring, and air monitoring
Design Load Basis for Offshore Wind turbines
DEFF Research Database (Denmark)
Natarajan, Anand; Hansen, Morten Hartvig; Wang, Shaofeng
2016-01-01
DTU Wind Energy is not designing and manufacturing wind turbines and does therefore not need a Design Load Basis (DLB) that is accepted by a certification body. However, to assess the load consequences of innovative features and devices added to existing offshore turbine concepts or new offshore...... turbine concept developed in our research, it is useful to have a full DLB that follows the current design standard and is representative of a general DLB used by the industry. It will set a standard for the offshore wind turbine design load evaluations performed at DTU Wind Energy, which is aligned...... with the challenges faced by the industry and therefore ensures that our research continues to have a strong foundation in this interaction. Furthermore, the use of a full DLB that follows the current standard can improve and increase the feedback from the research at DTU Wind Energy to the international...
Quadratic Hedging of Basis Risk
Directory of Open Access Journals (Sweden)
Hardy Hulley
2015-02-01
Full Text Available This paper examines a simple basis risk model based on correlated geometric Brownian motions. We apply quadratic criteria to minimize basis risk and hedge in an optimal manner. Initially, we derive the Föllmer–Schweizer decomposition for a European claim. This allows pricing and hedging under the minimal martingale measure, corresponding to the local risk-minimizing strategy. Furthermore, since the mean-variance tradeoff process is deterministic in our setup, the minimal martingale- and variance-optimal martingale measures coincide. Consequently, the mean-variance optimal strategy is easily constructed. Simple pricing and hedging formulae for put and call options are derived in terms of the Black–Scholes formula. Due to market incompleteness, these formulae depend on the drift parameters of the processes. By making a further equilibrium assumption, we derive an approximate hedging formula, which does not require knowledge of these parameters. The hedging strategies are tested using Monte Carlo experiments, and are compared with results achieved using a utility maximization approach.
Basis reduction for layered lattices
Torreão Dassen, Erwin
2011-01-01
We develop the theory of layered Euclidean spaces and layered lattices. We present algorithms to compute both Gram-Schmidt and reduced bases in this generalized setting. A layered lattice can be seen as lattices where certain directions have infinite weight. It can also be
10 CFR 830.202 - Safety basis.
2010-01-01
... 10 Energy 4 2010-01-01 2010-01-01 false Safety basis. 830.202 Section 830.202 Energy DEPARTMENT OF ENERGY NUCLEAR SAFETY MANAGEMENT Safety Basis Requirements § 830.202 Safety basis. (a) The contractor responsible for a hazard category 1, 2, or 3 DOE nuclear facility must establish and maintain the safety basis...
Internal dosimetry technical basis manual
Energy Technology Data Exchange (ETDEWEB)
1990-12-20
The internal dosimetry program at the Savannah River Site (SRS) consists of radiation protection programs and activities used to detect and evaluate intakes of radioactive material by radiation workers. Examples of such programs are: air monitoring; surface contamination monitoring; personal contamination surveys; radiobioassay; and dose assessment. The objectives of the internal dosimetry program are to demonstrate that the workplace is under control and that workers are not being exposed to radioactive material, and to detect and assess inadvertent intakes in the workplace. The Savannah River Site Internal Dosimetry Technical Basis Manual (TBM) is intended to provide a technical and philosophical discussion of the radiobioassay and dose assessment aspects of the internal dosimetry program. Detailed information on air, surface, and personal contamination surveillance programs is not given in this manual except for how these programs interface with routine and special bioassay programs.
FLAMMABLE GAS TECHNICAL BASIS DOCUMENT
Energy Technology Data Exchange (ETDEWEB)
KRIPPS, L.J.
2005-02-18
This document describes the qualitative evaluation of frequency and consequences for double shell tank (DST) and single shell tank (SST) representative flammable gas accidents and associated hazardous conditions without controls. The evaluation indicated that safety-significant SSCs and/or TSRS were required to prevent or mitigate flammable gas accidents. Discussion on the resulting control decisions is included. This technical basis document was developed to support of the Tank Farms Documented Safety Analysis (DSA) and describes the risk binning process for the flammable gas representative accidents and associated represented hazardous conditions. The purpose of the risk binning process is to determine the need for safety-significant structures, systems, and components (SSC) and technical safety requirement (TSR)-level controls for a given representative accident or represented hazardous condition based on an evaluation of the event frequency and consequence.
FLAMMABLE GAS TECHNICAL BASIS DOCUMENT
Energy Technology Data Exchange (ETDEWEB)
KRIPPS, L.J.
2005-03-03
This document describes the qualitative evaluation of frequency and consequences for DST and SST representative flammable gas accidents and associated hazardous conditions without controls. The evaluation indicated that safety-significant structures, systems and components (SSCs) and/or technical safety requirements (TSRs) were required to prevent or mitigate flammable gas accidents. Discussion on the resulting control decisions is included. This technical basis document was developed to support WP-13033, Tank Farms Documented Safety Analysis (DSA), and describes the risk binning process for the flammable gas representative accidents and associated represented hazardous conditions. The purpose of the risk binning process is to determine the need for safety-significant structures, systems, and components (SSC) and technical safety requirement (TSR)-level controls for a given representative accident or represented hazardous condition based on an evaluation of the event frequency and consequence.
Internal dosimetry technical basis manual
International Nuclear Information System (INIS)
1990-01-01
The internal dosimetry program at the Savannah River Site (SRS) consists of radiation protection programs and activities used to detect and evaluate intakes of radioactive material by radiation workers. Examples of such programs are: air monitoring; surface contamination monitoring; personal contamination surveys; radiobioassay; and dose assessment. The objectives of the internal dosimetry program are to demonstrate that the workplace is under control and that workers are not being exposed to radioactive material, and to detect and assess inadvertent intakes in the workplace. The Savannah River Site Internal Dosimetry Technical Basis Manual (TBM) is intended to provide a technical and philosophical discussion of the radiobioassay and dose assessment aspects of the internal dosimetry program. Detailed information on air, surface, and personal contamination surveillance programs is not given in this manual except for how these programs interface with routine and special bioassay programs
The neurological basis of occupation.
Gutman, Sharon A; Schindler, Victoria P
2007-01-01
The purpose of the present paper was to survey the literature about the neurological basis of human activity and its relationship to occupation and health. Activities related to neurological function were organized into three categories: those that activate the brain's reward system; those that promote the relaxation response; and those that preserve cognitive function into old age. The results from the literature review correlating neurological evidence and activities showed that purposeful and meaningful activities could counter the effects of stress-related diseases and reduce the risk for dementia. Specifically, it was found that music, drawing, meditation, reading, arts and crafts, and home repairs, for example, can stimulate the neurogical system and enhance health and well-being, Prospective research studies are needed to examine the effects of purposeful activities on reducing stress and slowing the rate of cognitive decline.
Infective basis in childhood leukaemia
International Nuclear Information System (INIS)
Kinlen, Leo
1995-01-01
Leukaemia in children has often been suspected of having an infective basis (as specifically identified in certain animal species) but, until recently, formal studies had gone no further than to show that it does not markedly cluster in time and space. Many infective illnesses, however, are uncommon responses to infections that are mainly spread by the majority of infected individuals who are not ill. These include, for example, glandular fever and certain types of meningitis. Such illnesses are not contagious and do not normally cluster. The possibilities that childhood leukamia might belong to this class of infective illnesses and be subject to increases in incidence as a result of epidemics of an underlying infection were suggested by the well-known excesses near Sellafield and Dounreay. (author)
Guidelines for determining design basis ground motions
International Nuclear Information System (INIS)
1993-11-01
This report develops and applies a method for estimating strong earthquake ground motion. The emphasis of this study is on ground motion estimation in Eastern North America (east of the Rocky Mountains), with particular emphasis on the Eastern United States and southeastern Canada. Specifically considered are ground motions resulting from earthquakes with magnitudes from 5 to 8, fault distances from 0 to 500 km, and frequencies from 1 to 35 Hz. The two main objectives were: (1) to develop generic relations for estimating ground motion appropriate for site screening; and (2) to develop a guideline for conducting a thorough site investigation needed to define the seismic design basis. For the first objective, an engineering model was developed to predict the expected ground motion on rock sites, with an additional set of amplification factors to account for the response of the soil column over rock at soil sites. The results incorporate best estimates of ground motion as well as the randomness and uncertainty associated with those estimates. For the second objective, guidelines were developed for gathering geotechnical information at a site and using this information in calculating site response. As a part of this development, an extensive set of geotechnical and seismic investigations was conducted at three reference sites. Together, the engineering model and guidelines provide the means to select and assess the seismic suitability of a site
Migration and the Wage-Settings Curve
DEFF Research Database (Denmark)
Brücker, Herbert; Jahn, Elke
Germany on basis of a wage-setting curve. The wage-setting curve relies on the assumption that wages respond to a hange in the unemployment rate, albeit imperfectly. This allows one to derive the wage and employment effects of migration simultaneously in a general equilibrium framework. Using...
Merriman, Tony R; Choi, Hyon K; Dalbeth, Nicola
2014-05-01
Gout results from deposition of monosodium urate (MSU) crystals. Elevated serum urate concentrations (hyperuricemia) are not sufficient for the development of disease. Genome-wide association studies (GWAS) have identified 28 loci controlling serum urate levels. The largest genetic effects are seen in genes involved in the renal excretion of uric acid, with others being involved in glycolysis. Whereas much is understood about the genetic control of serum urate levels, little is known about the genetic control of inflammatory responses to MSU crystals. Extending knowledge in this area depends on recruitment of large, clinically ascertained gout sample sets suitable for GWAS. Copyright © 2014 Elsevier Inc. All rights reserved.
Conceptual basis of outcome measures.
Keith, R A
1995-01-01
Because of its treatment configuration and the assumption of long-term benefit, rehabilitation has had a continuing interest in the measurement of outcomes. The utility of outcome indicators rests on their conceptual foundations, the technical development of measures and validation research. Some measures, particularly of functional status, have become increasingly sophisticated with the application of psychometric and statistical analysis techniques. Less effort has been devoted to an elaboration of their theoretical basis. A first step is an examination of the assumptions underlying outcome measures, the purpose of this article. Central to an understanding is clarification of definitions of key terms such as outcomes, independence, impairment, disability and handicap. All outcome measures must be seen as part of a social context of norms and expectations. However, most norms in rehabilitation are implied rather than explicit. The assumptions behind several common outcomes are examined with suggestions for ways to increase their utility. The ability of rehabilitation to compete in the current climate, stressing cost-effectiveness, will depend heavily on the robustness of outcome measures.
Basis Document for Sludge Stabilization
Risenmay, H R
2001-01-01
DOE-RL recently issued Safety Evaluation Report (SER) amendments to the PFP Final Safety Analysis Report, HNF-SD-CP-SAR-021 Rev. 2. The Justification for Continued Operations for 2736-ZB and plutonium oxides in BTCs Safety Basis change (letter DOE-RL ABD-074) was approved by one of the SERs. Also approved by SER was the revised accident analysis for Magnesium Hydroxide Precipitation Process (MHPP) gloveboxes HC-230C-3 and HC-230C-5 containing increased glovebox inventories and corresponding increases in seismic release consequence. Numerous implementing documents require revision and issuance to implement the SER approvals. The SER plutonium oxides into BTCs specifically limited the SER scope to ''pure or clean oxides, i.e., 85 wt% or grater Pu, in this feed change'' (SER Section 3.0 Base Information paragraph 4 [page 11]). Comprehensive USQ Evaluation PFP-2001-12 addressed the packaging of Pu alloy metals into BTCs, and the packaging of Pu alloy oxides (powders) into food pack cans and determined that the ac...
Leerteoretiese basis van die andragogie
Directory of Open Access Journals (Sweden)
C. J. A. Simpson
1991-06-01
Full Text Available Learning theory basis of andragogy. A cursory glance at andragogy creates the impression that humanistic learning theory plays an all encompassing role in the learner centered approach andragogy espouses. A closer look, however, reveals that Knowles (1973, after having made an intensive study of learning theory, created an extensive framework within which human resource development can take place. The fact that Knowles attracted critique from different areas, led to a need to ascertain the role different learning theories, if any, played in the emergence of andragogy. Having looked at the assumptions displayed by the andragogical approach, as well as a comparison of different learning theories and their connection with andragogy, it became clear that andragogy contains elements of various learning theories in an adapted way. These adaptations resulted in an approach to adult education in which learners are given the opportunity to be part of the learning process in such a way that they themselves contribute to the development which takes place. Opsomming Met 'n eerste oogopslag wil dit voorkom asof humanistiese leerteorie 'n oorheersende rol in die leerdergesentreerde benadering van andragogie speel. By nadere ondersoek blyk dit egter dat Knowles (1973, na 'n deeglike studie van verskillende leerteoretiese beginsels, 'n omvangryke raamwerk geskep het waarbinne, aan die hand van verskeie aangepaste leerteoretiese beginsels, menslike hulpbronontwikkeling kan plaasvind. As gevolg van die feit dat Knowles vanuit verskillende oorde kritiek op die lyf geloop het, is besluit om die rol wat verskillende leerteorieë in andragogie speel, te bestudeer. Dit blyk dat andragogie nie net elemente van verskillende leerteorieë bevat nie, maar dat toepaslike aspekte van die teoriee wat ondersoek is, benut en aangepas is om 'n geintegreerde benadering te bewerkstellig waarin veral volwassene-leerders by leergeleenthede en hulle selfontwikkeling betrek word.
Basis UST leak detection systems
International Nuclear Information System (INIS)
Silveria, V.
1992-01-01
This paper reports that gasoline and other petroleum products are leaking from underground storage tanks (USTs) at an alarming rate, seeping into soil and groundwater. Buried pipes are an even greater culprit, accounting for most suspected and detected leaks according to Environmental Protection Agency (EPA) estimates. In response to this problem, the EPA issued regulations setting standards for preventing, detecting, reporting, and cleaning up leaks, as well as fiscal responsibility. However, federal regulations are only a minimum; some states have cracked down even harder Plant managers and engineers have a big job ahead of them. The EPA estimates that there are more than 75,000 fuel USTs at US industrial facilities. When considering leak detection systems, the person responsible for making the decision has five primary choices: inventory reconciliation combined with regular precision tightness tests; automatic tank gauging; groundwater monitoring; interstitial monitoring of double containment systems; and vapor monitoring
Gaussian basis functions for highly oscillatory scattering wavefunctions
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.
Genetic basis of endocrine pathology
Directory of Open Access Journals (Sweden)
T.V. Sorokman
2017-05-01
Full Text Available The purpose of the review was analysis of literature data relating to the molecular genetic basis and diagnosis of endocrine pathology. We searched for published and unpublished researches using Pubmed as the search engine by the keywords: ‘genes’, ‘endocrine diseases’, ‘molecular diagnostics’, ‘prohormones’, ‘nuclear receptors and transcription factors’, taking into consideration studies conducted over the last 10 years, citation review of relevant primary and review articles, conference abstracts, personal files, and contact with expert informants. The criterion for the selection of articles for the study was based on their close relevance to the topic, thus out of 144 analyzed articles, the findings of the researchers covered in 32 articles were crucial. The described nosologies presented various hereditary forms of hypopituitarism, disturbances of steroid hormone biosynthesis, abnormal gender formation, monogenic forms of diabetes mellitus, endocrine tumors, etc. Pathology is identified that is associated with a mutation of genes encoding protein prohormones, receptors, steroid biosynthesis enzymes, intracellular signaling molecules, transport proteins, ion channels, and transcription factors. Among the endocrine diseases associated with defects in genes encoding protein prohormones, the defects of the GH1 gene are most common, the defects in the gene CYP21A2 (21-hydroxylase are among diseases associated with defects in genes encoding enzymes. More often mutations of genes encoding proteins belong to the class of G-protein coupled receptors. Most of the mutations associated with MEN-2A are concentrated in the rich cysteine region of the Ret receptor. More than 70 monogenic syndromes are known, in which there is a marked tolerance to glucose and some form of diabetes mellitus is diagnosed, diabetes mellitus caused by mutation of the mitochondrial gene (mutation tRNALeu, UUR is also detected. Of all the monogenic forms of
UpSet: Visualization of Intersecting Sets
Lex, Alexander; Gehlenborg, Nils; Strobelt, Hendrik; Vuillemot, Romain; Pfister, Hanspeter
2016-01-01
Understanding relationships between sets is an important analysis task that has received widespread attention in the visualization community. The major challenge in this context is the combinatorial explosion of the number of set intersections if the number of sets exceeds a trivial threshold. In this paper we introduce UpSet, a novel visualization technique for the quantitative analysis of sets, their intersections, and aggregates of intersections. UpSet is focused on creating task-driven aggregates, communicating the size and properties of aggregates and intersections, and a duality between the visualization of the elements in a dataset and their set membership. UpSet visualizes set intersections in a matrix layout and introduces aggregates based on groupings and queries. The matrix layout enables the effective representation of associated data, such as the number of elements in the aggregates and intersections, as well as additional summary statistics derived from subset or element attributes. Sorting according to various measures enables a task-driven analysis of relevant intersections and aggregates. The elements represented in the sets and their associated attributes are visualized in a separate view. Queries based on containment in specific intersections, aggregates or driven by attribute filters are propagated between both views. We also introduce several advanced visual encodings and interaction methods to overcome the problems of varying scales and to address scalability. UpSet is web-based and open source. We demonstrate its general utility in multiple use cases from various domains. PMID:26356912
The pointer basis and the feedback stabilization of quantum systems
International Nuclear Information System (INIS)
Li, L; Chia, A; Wiseman, H M
2014-01-01
The dynamics for an open quantum system can be ‘unravelled’ in infinitely many ways, depending on how the environment is monitored, yielding different sorts of conditioned states, evolving stochastically. In the case of ideal monitoring these states are pure, and the set of states for a given monitoring forms a basis (which is overcomplete in general) for the system. It has been argued elsewhere (Atkins et al 2005 Europhys. Lett. 69 163) that the ‘pointer basis’ as introduced by Zurek et al (1993 Phys. Rev. Lett. 70 1187), should be identified with the unravelling-induced basis which decoheres most slowly. Here we show the applicability of this concept of pointer basis to the problem of state stabilization for quantum systems. In particular we prove that for linear Gaussian quantum systems, if the feedback control is assumed to be strong compared to the decoherence of the pointer basis, then the system can be stabilized in one of the pointer basis states with a fidelity close to one (the infidelity varies inversely with the control strength). Moreover, if the aim of the feedback is to maximize the fidelity of the unconditioned system state with a pure state that is one of its conditioned states, then the optimal unravelling for stabilizing the system in this way is that which induces the pointer basis for the conditioned states. We illustrate these results with a model system: quantum Brownian motion. We show that even if the feedback control strength is comparable to the decoherence, the optimal unravelling still induces a basis very close to the pointer basis. However if the feedback control is weak compared to the decoherence, this is not the case. (paper)
Electromagnetic Basis of Metabolism and Heredity
Freund, Friedemann; Stolc, Viktor
2016-01-01
Living organisms control their cellular biological clocks to maintain functional oscillation of the redox cycle, also called the "metabolic cycle" or "respiratory cycle". Organization of cellular processes requires parallel processing on a synchronized time-base. These clocks coordinate the timing of all biochemical processes in the cell, including energy production, DNA replication, and RNA transcription. When this universal time keeping function is perturbed by exogenous induction of reactive oxygen species (ROS), the rate of metabolism changes. This causes oxidative stress, aging and mutations. Therefore, good temporal coordination of the redox cycle not only actively prevents chemical conflict between the reductive and oxidative partial reactions; it also maintains genome integrity and lifespan. Moreover, this universal biochemical rhythm can be disrupted by ROS induction in vivo. This in turn can be achieved by blocking the electron transport chain either endogenously or exogenously by various metabolites, e.g. hydrogen sulfide (H2S), highly diffusible drugs, and carbon monoxide (CO). Alternatively, the electron transport in vivo can be attenuated via a coherent or interfering transfer of energy from exogenous ultralow frequency (ULF) and extremely low frequency (ELF) electromagnetic (EM) fields, suggesting that-on Earth-such ambient fields are an omnipresent (and probably crucially important) factor for the time-setting basis of universal biochemical reactions in living cells. Our work demonstrated previously un-described evidence for quantum effects in biology by electromagnetic coupling below thermal noise at the universal electron transport chain (ETC) in vivo.
Fuzzy sets, rough sets, multisets and clustering
Dahlbom, Anders; Narukawa, Yasuo
2017-01-01
This book is dedicated to Prof. Sadaaki Miyamoto and presents cutting-edge papers in some of the areas in which he contributed. Bringing together contributions by leading researchers in the field, it concretely addresses clustering, multisets, rough sets and fuzzy sets, as well as their applications in areas such as decision-making. The book is divided in four parts, the first of which focuses on clustering and classification. The second part puts the spotlight on multisets, bags, fuzzy bags and other fuzzy extensions, while the third deals with rough sets. Rounding out the coverage, the last part explores fuzzy sets and decision-making.
Harmonization of interests as a methodological basis of logistics
Directory of Open Access Journals (Sweden)
V. V. Baginova
2015-01-01
Full Text Available The article is devoted to the methodology of logistics. The basis of this methodology is the harmonization of interests of all participants of process of distribution. The methodology consists of a refusal from a fragmented approach to the management of merchandise, the use of categories of economic trade-offs, the open exchange of information and joint determination of the final price of the goods, based on the convergence of cost and value pricing methods and tariff setting.
Efficient computation of smoothing splines via adaptive basis sampling
Ma, Ping
2015-06-24
© 2015 Biometrika Trust. Smoothing splines provide flexible nonparametric regression estimators. However, the high computational cost of smoothing splines for large datasets has hindered their wide application. In this article, we develop a new method, named adaptive basis sampling, for efficient computation of smoothing splines in super-large samples. Except for the univariate case where the Reinsch algorithm is applicable, a smoothing spline for a regression problem with sample size n can be expressed as a linear combination of n basis functions and its computational complexity is generally O(n^{3}). We achieve a more scalable computation in the multivariate case by evaluating the smoothing spline using a smaller set of basis functions, obtained by an adaptive sampling scheme that uses values of the response variable. Our asymptotic analysis shows that smoothing splines computed via adaptive basis sampling converge to the true function at the same rate as full basis smoothing splines. Using simulation studies and a large-scale deep earth core-mantle boundary imaging study, we show that the proposed method outperforms a sampling method that does not use the values of response variables.
Efficient computation of smoothing splines via adaptive basis sampling
Ma, Ping; Huang, Jianhua Z.; Zhang, Nan
2015-01-01
© 2015 Biometrika Trust. Smoothing splines provide flexible nonparametric regression estimators. However, the high computational cost of smoothing splines for large datasets has hindered their wide application. In this article, we develop a new method, named adaptive basis sampling, for efficient computation of smoothing splines in super-large samples. Except for the univariate case where the Reinsch algorithm is applicable, a smoothing spline for a regression problem with sample size n can be expressed as a linear combination of n basis functions and its computational complexity is generally O(n^{3}). We achieve a more scalable computation in the multivariate case by evaluating the smoothing spline using a smaller set of basis functions, obtained by an adaptive sampling scheme that uses values of the response variable. Our asymptotic analysis shows that smoothing splines computed via adaptive basis sampling converge to the true function at the same rate as full basis smoothing splines. Using simulation studies and a large-scale deep earth core-mantle boundary imaging study, we show that the proposed method outperforms a sampling method that does not use the values of response variables.
System requirements and design description for the document basis database interface (DocBasis)
International Nuclear Information System (INIS)
Lehman, W.J.
1997-01-01
This document describes system requirements and the design description for the Document Basis Database Interface (DocBasis). The DocBasis application is used to manage procedures used within the tank farms. The application maintains information in a small database to track the document basis for a procedure, as well as the current version/modification level and the basis for the procedure. The basis for each procedure is substantiated by Administrative, Technical, Procedural, and Regulatory requirements. The DocBasis user interface was developed by Science Applications International Corporation (SAIC)
Structure, vibrational spectrum, and ring puckering barrier of cyclobutane.
Blake, Thomas A; Xantheas, Sotiris S
2006-09-07
We present the results of high level ab initio calculations for the structure, harmonic and anharmonic spectroscopic constants, and ring puckering barrier of cyclobutane (C4H8) in an effort to establish the minimum theoretical requirements needed for their accurate description. We have found that accurate estimates for the barrier between the minimum (D(2d)) and transition state (D(4h)) configurations require both higher levels of electron correlation [MP4, CCSD(T)] and orbital basis sets of quadruple-zeta quality or larger. By performing CCSD(T) calculations with basis sets as large as cc-pV5Z, we were able to obtain, for the first time, a value for the puckering barrier that lies within 10 cm(-1) (or 2%) from experiment, whereas the best previously calculated values were in errors exceeding 40% of experiment. Our best estimate of 498 cm(-1) for the puckering barrier is within 10 cm(-1) of the experimental value proposed originally, but it lies approximately 50 cm(-1) higher than the revisited value, which was obtained more recently using different assumptions regarding the coupling between the various modes. It is therefore suggested that revisiting the analysis of the experimental data might be warranted. Our best computed values (at the CCSD(T)/aug-cc-pVTZ level of theory) for the equilibrium structural parameters of C4H8 are r(C-C) = 1.554 A, r(C-H(alpha)) = 1.093 A, r(C-H(beta)) = 1.091 A, phi(C-C-C) = 88.1 degrees , alpha(H(alpha)-C-H(beta)) = 109.15 degrees , and theta = 29.68 degrees for the puckering angle. We have found that the puckering angle theta is more sensitive to the level of electron correlation than to the size of the basis set for a given method. We furthermore present anharmonic calculations that are based on a second-order perturbative evaluation of rovibrational parameters and their effects on the vibrational spectra and average structure. We have found that the anharmonic calculations predict the experimentally measured fundamental band
Accelerated Best Basis Inventory Baselining Task
International Nuclear Information System (INIS)
SASAKI, L.M.
2001-01-01
The baselining effort was recently proposed to bring the Best-Basis Inventory (BBI) and Question No.8 of the Tank Interpretive Report (TIR) for all 177 tanks to the current standards and protocols and to prepare a TIR Question No.8 if one is not already available. This plan outlines the objectives and methodology of the accelerated BBI baselining task. BBI baselining meetings held during December 2000 resulted in a revised BBI methodology and an initial set of BBI creation rules to be used in the baselining effort. The objectives of the BBI baselining effort are to: (1) Provide inventories that are consistent with the revised BBI methodology and new BBI creation rules. (2) Split the total tank waste in each tank into six waste phases, as appropriate (Supernatant, saltcake solids, saltcake liquid, sludge solids, sludge liquid, and retained gas). In some tanks, the solids and liquid portions of the sludge and/or saltcake may be combined into a single sludge or saltcake phase. (3) Identify sampling events that are to be used for calculating the BBIs. (4) Update waste volumes for subsequent reconciliation with the Hanlon (2001) waste tank summary. (5) Implement new waste type templates. (6) Include any sample data that might have been unintentionally omitted in the previous BBI and remove any sample data that should not have been included. Sample data to be used in the BBI must be available on TWINS. (7) Ensure that an inventory value for each standard BBI analyte is provided for each waste component. Sample based inventories for supplemental BBI analytes will be included when available. (8) Provide new means and confidence interval reports if one is not already available and include uncertainties in reporting inventory values
International Nuclear Information System (INIS)
Worrell, R.B.
1985-05-01
The Set Equation Transformation System (SETS) is used to achieve the symbolic manipulation of Boolean equations. Symbolic manipulation involves changing equations from their original forms into more useful forms - particularly by applying Boolean identities. The SETS program is an interpreter which reads, interprets, and executes SETS user programs. The user writes a SETS user program specifying the processing to be achieved and submits it, along with the required data, for execution by SETS. Because of the general nature of SETS, i.e., the capability to manipulate Boolean equations regardless of their origin, the program has been used for many different kinds of analysis
Intramolecular hydrogen bond: Can it be part of the basis set of ...
Indian Academy of Sciences (India)
However, we know that IMHB is a weak bond and hence its RFC has to be a measure of bond strength. .... oxalic acid, 1,4-butanediol, and 1,2-ethanediol, where .... −59.0. −56.2. −62.8. −165.8 −59.4 −179.4 −170.9. Relative energies∗∗. HF.
Accurate DFT-D3 Calculations in a Small Basis Set
Czech Academy of Sciences Publication Activity Database
Hostaš, Jiří; Řezáč, Jan
2017-01-01
Roč. 13, č. 8 (2017), s. 3575-3585 ISSN 1549-9618 R&D Projects: GA ČR(CZ) GJ16-11321Y Institutional support: RVO:61388963 Keywords : density functional theory * molecular orbital methods * quantum chemical methods Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 5.245, year: 2016
Gaussian basis sets for highly excited and resonance states of helium
Czech Academy of Sciences Publication Activity Database
Kaprálová-Žďánská, Petra Ruth; Šmydke, Jan
2013-01-01
Roč. 138, č. 2 (2013), 024105 ISSN 0021-9606 R&D Projects: GA AV ČR IAAX00100903; GA MŠk(CZ) ME10046; GA ČR GAP205/11/0571 Institutional support: RVO:68378271 Keywords : approximation theory * Gaussian processes * ground states * helium neutral atoms * optimisation * resonant states * Rydberg states Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 3.122, year: 2013
Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes
Czech Academy of Sciences Publication Activity Database
Černý, Jiří; Pitoňák, M.; Riley, Kevin Eugene; Hobza, Pavel
2011-01-01
Roč. 7, č. 12 (2011), s. 3924-3934 ISSN 1549-9618 R&D Projects: GA MŠk LC512 Institutional research plan: CEZ:AV0Z50520701; CEZ:AV0Z40550506 Keywords : potential-energy surface * benzene dimer * stacking * convergence Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.215, year: 2011
Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods
Czech Academy of Sciences Publication Activity Database
Platts, J. A.; Hill, J. G.; Riley, K. E.; Řezáč, Jan; Hobza, Pavel
2013-01-01
Roč. 9, č. 1 (2013), s. 330-337 ISSN 1549-9618 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : plesset perturbation-theory * intermolecular interaction energies * density fitting approximations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.310, year: 2013
Calculation of non-adiabatic coupling vectors in a local-orbital basis set
Czech Academy of Sciences Publication Activity Database
Abad, E.; Lewis, J.P.; Zobač, Vladimír; Hapala, Prokop; Jelínek, Pavel; Ortega, J.
2013-01-01
Roč. 138, č. 15 (2013), "154106-1"-"154106-8" ISSN 0021-9606 R&D Projects: GA ČR GAP204/10/0952; GA MŠk ME09048 Institutional support: RVO:68378271 Keywords : non adiabatic couplings * molecular dynamics * DFT Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.122, year: 2013
Diffusion Forecasting Model with Basis Functions from QR-Decomposition
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.
Riesz basis for strongly continuous groups.
Zwart, Heiko J.
Given a Hilbert space and the generator of a strongly continuous group on this Hilbert space. If the eigenvalues of the generator have a uniform gap, and if the span of the corresponding eigenvectors is dense, then these eigenvectors form a Riesz basis (or unconditional basis) of the Hilbert space.
Determination of Design Basis Earthquake ground motion
International Nuclear Information System (INIS)
Kato, Muneaki
1997-01-01
This paper describes principle of determining of Design Basis Earthquake following the Examination Guide, some examples on actual sites including earthquake sources to be considered, earthquake response spectrum and simulated seismic waves. In sppendix of this paper, furthermore, seismic safety review for N.P.P designed before publication of the Examination Guide was summarized with Check Basis Earthquake. (J.P.N.)
Determination of Design Basis Earthquake ground motion
Energy Technology Data Exchange (ETDEWEB)
Kato, Muneaki [Japan Atomic Power Co., Tokyo (Japan)
1997-03-01
This paper describes principle of determining of Design Basis Earthquake following the Examination Guide, some examples on actual sites including earthquake sources to be considered, earthquake response spectrum and simulated seismic waves. In sppendix of this paper, furthermore, seismic safety review for N.P.P designed before publication of the Examination Guide was summarized with Check Basis Earthquake. (J.P.N.)
Parallel Algorithms for Groebner-Basis Reduction
1987-09-25
22209 ELEMENT NO. NO. NO. ACCESSION NO. 11. TITLE (Include Security Classification) * PARALLEL ALGORITHMS FOR GROEBNER -BASIS REDUCTION 12. PERSONAL...All other editions are obsolete. Productivity Engineering in the UNIXt Environment p Parallel Algorithms for Groebner -Basis Reduction Technical Report
Understanding and capturing NSSS design basis
International Nuclear Information System (INIS)
Palo, W.J.; Miller, B.
1993-01-01
Changes to, and technical evaluations of nuclear generating station designs are often warranted. Comprehensive documentation and understanding of the NSSS Design Basis are essential to support these activities. Effective configuration management tools are also needed to maintain the plant within design basis limits. Efficient design basis reconstitution can be realized via: In-depth understanding of the design process; Utilization of effective data collection methodology; State of the art data basing tools. A database can be created to generate a Design Basis Manual (DBM). This database can communicate electronically with other plant databases. A living document vice a static snapshot of the plant design is the goal. A design basis database can serve as the cornerstone for a global electronic information control system
International Nuclear Information System (INIS)
G. L. Sharp; R. T. McCracken
2004-01-01
The Advanced Test Reactor (ATR) is a pressurized light-water reactor with a design thermal power of 250 MW. The principal function of the ATR is to provide a high neutron flux for testing reactor fuels and other materials. The reactor also provides other irradiation services such as radioisotope production. The ATR and its support facilities are located at the Test Reactor Area of the Idaho National Engineering and Environmental Laboratory (INEEL). An audit conducted by the Department of Energy's Office of Independent Oversight and Performance Assurance (DOE OA) raised concerns that design conditions at the ATR were not adequately analyzed in the safety analysis and that legacy design basis management practices had the potential to further impact safe operation of the facility.1 The concerns identified by the audit team, and issues raised during additional reviews performed by ATR safety analysts, were evaluated through the unreviewed safety question process resulting in shutdown of the ATR for more than three months while these concerns were resolved. Past management of the ATR safety basis, relative to facility design basis management and change control, led to concerns that discrepancies in the safety basis may have developed. Although not required by DOE orders or regulations, not performing design basis verification in conjunction with development of the 10 CFR 830 Subpart B upgraded safety basis allowed these potential weaknesses to be carried forward. Configuration management and a clear definition of the existing facility design basis have a direct relation to developing and maintaining a high quality safety basis which properly identifies and mitigates all hazards and postulated accident conditions. These relations and the impact of past safety basis management practices have been reviewed in order to identify lessons learned from the safety basis upgrade process and appropriate actions to resolve possible concerns with respect to the current ATR safety
Directory of Open Access Journals (Sweden)
Bruno Barras
2010-01-01
Full Text Available This work is about formalizing models of various type theories of the Calculus of Constructions family. Here we focus on set theoretical models. The long-term goal is to build a formal set theoretical model of the Calculus of Inductive Constructions, so we can be sure that Coq is consistent with the language used by most mathematicians.One aspect of this work is to axiomatize several set theories: ZF possibly with inaccessible cardinals, and HF, the theory of hereditarily finite sets. On top of these theories we have developped a piece of the usual set theoretical construction of functions, ordinals and fixpoint theory. We then proved sound several models of the Calculus of Constructions, its extension with an infinite hierarchy of universes, and its extension with the inductive type of natural numbers where recursion follows the type-based termination approach.The other aspect is to try and discharge (most of these assumptions. The goal here is rather to compare the theoretical strengths of all these formalisms. As already noticed by Werner, the replacement axiom of ZF in its general form seems to require a type-theoretical axiom of choice (TTAC.
Morozov, Albert D; Dragunov, Timothy N; Malysheva, Olga V
1999-01-01
This book deals with the visualization and exploration of invariant sets (fractals, strange attractors, resonance structures, patterns etc.) for various kinds of nonlinear dynamical systems. The authors have created a special Windows 95 application called WInSet, which allows one to visualize the invariant sets. A WInSet installation disk is enclosed with the book.The book consists of two parts. Part I contains a description of WInSet and a list of the built-in invariant sets which can be plotted using the program. This part is intended for a wide audience with interests ranging from dynamical
ALWR utility requirements - A technical basis for updated emergency planning
International Nuclear Information System (INIS)
Leaver, David E.W.; DeVine, John C. Jr.; Santucci, Joseph
2004-01-01
U.S. utilities, with substantial support from international utilities, are developing a comprehensive set of design requirements in the form of a Utility Requirements Document (URD) as part of an industry wide effort to establish a technical foundation for the next generation of light water reactors. A key aspect of the URD is a set of severe accident-related design requirements which have been developed to provide a technical basis for updated emergency planning for the ALWR. The technical basis includes design criteria for containment performance and offsite dose during severe accident conditions. An ALWR emergency planning concept is being developed which reflects this severe accident capability. The main conclusion from this work is that the likelihood and consequences of a severe accident for an ALWR are fundamentally different from that assumed in the technical basis for existing emergency planning requirements, at least in the U.S. The current technical understanding of severe accident risk is greatly improved compared to that available when the existing U.S. emergency planning requirements were established nearly 15 years ago, and the emerging ALWR designs have superior core damage prevention and severe accident mitigation capability. Thus, it is reasonable and prudent to reflect this design capability in the emergency planning requirements for the ALWR. (author)
Surface interpolation with radial basis functions for medical imaging
International Nuclear Information System (INIS)
Carr, J.C.; Beatson, R.K.; Fright, W.R.
1997-01-01
Radial basis functions are presented as a practical solution to the problem of interpolating incomplete surfaces derived from three-dimensional (3-D) medical graphics. The specific application considered is the design of cranial implants for the repair of defects, usually holes, in the skull. Radial basis functions impose few restrictions on the geometry of the interpolation centers and are suited to problems where interpolation centers do not form a regular grid. However, their high computational requirements have previously limited their use to problems where the number of interpolation centers is small (<300). Recently developed fast evaluation techniques have overcome these limitations and made radial basis interpolation a practical approach for larger data sets. In this paper radial basis functions are fitted to depth-maps of the skull's surface, obtained from X-ray computed tomography (CT) data using ray-tracing techniques. They are used to smoothly interpolate the surface of the skull across defect regions. The resulting mathematical description of the skull's surface can be evaluated at any desired resolution to be rendered on a graphics workstation or to generate instructions for operating a computer numerically controlled (CNC) mill
Solar Power Tower Design Basis Document, Revision 0
Energy Technology Data Exchange (ETDEWEB)
ZAVOICO,ALEXIS B.
2001-07-01
This report contains the design basis for a generic molten-salt solar power tower. A solar power tower uses a field of tracking mirrors (heliostats) that redirect sunlight on to a centrally located receiver mounted on top a tower, which absorbs the concentrated sunlight. Molten nitrate salt, pumped from a tank at ground level, absorbs the sunlight, heating it up to 565 C. The heated salt flows back to ground level into another tank where it is stored, then pumped through a steam generator to produce steam and make electricity. This report establishes a set of criteria upon which the next generation of solar power towers will be designed. The report contains detailed criteria for each of the major systems: Collector System, Receiver System, Thermal Storage System, Steam Generator System, Master Control System, and Electric Heat Tracing System. The Electric Power Generation System and Balance of Plant discussions are limited to interface requirements. This design basis builds on the extensive experience gained from the Solar Two project and includes potential design innovations that will improve reliability and lower technical risk. This design basis document is a living document and contains several areas that require trade-studies and design analysis to fully complete the design basis. Project- and site-specific conditions and requirements will also resolve open To Be Determined issues.
U.S. Department of Health & Human Services — The VSAC provides downloadable access to all official versions of vocabulary value sets contained in the 2014 Clinical Quality Measures (CQMs). Each value set...
Settings for Suicide Prevention
... Suicide Populations Racial/Ethnic Groups Older Adults Adolescents LGBT Military/Veterans Men Effective Prevention Comprehensive Approach Identify ... Based Prevention Settings American Indian/Alaska Native Settings Schools Colleges and Universities Primary Care Emergency Departments Behavioral ...
International Nuclear Information System (INIS)
Yadav, Anju; Rani, Mamta
2015-01-01
Alternate Julia sets have been studied in Picard iterative procedures. The purpose of this paper is to study the quadratic and cubic maps using superior iterates to obtain Julia sets with different alternate structures. Analytically, graphically and computationally it has been shown that alternate superior Julia sets can be connected, disconnected and totally disconnected, and also fattier than the corresponding alternate Julia sets. A few examples have been studied by applying different type of alternate structures
The basis property of eigenfunctions in the problem of a nonhomogeneous damped string
Directory of Open Access Journals (Sweden)
Łukasz Rzepnicki
2017-01-01
Full Text Available The equation which describes the small vibrations of a nonhomogeneous damped string can be rewritten as an abstract Cauchy problem for the densely defined closed operator \\(i A\\. We prove that the set of root vectors of the operator \\(A\\ forms a basis of subspaces in a certain Hilbert space \\(H\\. Furthermore, we give the rate of convergence for the decomposition with respect to this basis. In the second main result we show that with additional assumptions the set of root vectors of the operator \\(A\\ is a Riesz basis for \\(H\\.
Baker, Mark; Beltran, Jane; Buell, Jason; Conrey, Brian; Davis, Tom; Donaldson, Brianna; Detorre-Ozeki, Jeanne; Dibble, Leila; Freeman, Tom; Hammie, Robert; Montgomery, Julie; Pickford, Avery; Wong, Justine
2013-01-01
Sets in the game "Set" are lines in a certain four-dimensional space. Here we introduce planes into the game, leading to interesting mathematical questions, some of which we solve, and to a wonderful variation on the game "Set," in which every tableau of nine cards must contain at least one configuration for a player to pick up.
Suppes, Patrick
1972-01-01
This clear and well-developed approach to axiomatic set theory is geared toward upper-level undergraduates and graduate students. It examines the basic paradoxes and history of set theory and advanced topics such as relations and functions, equipollence, finite sets and cardinal numbers, rational and real numbers, and other subjects. 1960 edition.
DEFF Research Database (Denmark)
Rodríguez, J. Tinguaro; Franco de los Ríos, Camilo; Gómez, Daniel
2015-01-01
In this paper we want to stress the relevance of paired fuzzy sets, as already proposed in previous works of the authors, as a family of fuzzy sets that offers a unifying view for different models based upon the opposition of two fuzzy sets, simply allowing the existence of different types...
26 CFR 1.1014-4 - Uniformity of basis; adjustment to basis.
2010-04-01
...) INCOME TAX (CONTINUED) INCOME TAXES Basis Rules of General Application § 1.1014-4 Uniformity of basis... to property acquired by bequest, devise, or inheritance relate back to the death of the decedent... prescribing a general uniform basis rule for property acquired from a decedent is, on the one hand, to tax the...
Novel gene sets improve set-level classification of prokaryotic gene expression data.
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.
The neural basis of bounded rational behavior
Directory of Open Access Journals (Sweden)
Coricelli, Giorgio
2012-03-01
Full Text Available Bounded rational behaviour is commonly observed in experimental games and in real life situations. Neuroeconomics can help to understand the mental processing underlying bounded rationality and out-of-equilibrium behaviour. Here we report results from recent studies on the neural basis of limited steps of reasoning in a competitive setting —the beauty contest game. We use functional magnetic resonance imaging (fMRI to study the neural correlates of human mental processes in strategic games. We apply a cognitive hierarchy model to classify subject’s choices in the experimental game according to the degree of strategic reasoning so that we can identify the neural substrates of different levels of strategizing. We found a correlation between levels of strategic reasoning and activity in a neural network related to mentalizing, i.e. the ability to think about other’s thoughts and mental states. Moreover, brain data showed how complex cognitive processes subserve the higher level of reasoning about others. We describe how a cognitive hierarchy model fits both behavioural and brain data.
La racionalidad limitada es un fenómeno observado de manera frecuente tanto en juegos experimentales como en situaciones cotidianas. La Neuroeconomía puede mejorar la comprensión de los procesos mentales que caracterizan la racionalidad limitada; en paralelo nos puede ayudar a comprender comportamientos que violan el equilibrio. Nuestro trabajo presenta resultados recientes sobre la bases neuronales del razonamiento estratégico (y sus límite en juegos competitivos —como el juego del “beauty contest”. Estudiamos las bases neuronales del comportamiento estratégico en juegos con interacción entre sujetos usando resonancia magnética funcional (fMRI. Las decisiones de los participantes se clasifican acorde al grado de razonamiento estratégico: el llamado modelo de Jerarquías Cognitivas. Los resultados muestran una correlación entre niveles de
2010-04-01
... CONSUMPTION HAZARD ANALYSIS AND CRITICAL CONTROL POINT (HACCP) SYSTEMS General Provisions § 120.9 Legal basis. Failure of a processor to have and to implement a Hazard Analysis and Critical Control Point (HACCP... implementation of its HACCP system. ...
2010-07-01
... DELIMITING THE EXEMPTIONS FOR EXECUTIVE, ADMINISTRATIVE, PROFESSIONAL, COMPUTER AND OUTSIDE SALES EMPLOYEES Salary Requirements § 541.605 Fee basis. (a) Administrative and professional employees may be paid on a...
Myelography conducted on an outpatient basis
Energy Technology Data Exchange (ETDEWEB)
Kausch, W
1981-03-01
The introduction of the non-ionogenic product metrizamide made lumbosacral myelography a low-risk, invasive diagnostic procedure. Examination carried out on an outpatient basis does not involve greater risks or side effects than examination on a inpatient basis. However, it is essential that - apart from informing the patient properly - the patient shows discipline and remains available for the examining physician during a period of 36 hours.
Ultrasound beam transmission using a discretely orthogonal Gaussian aperture basis
Roberts, R. A.
2018-04-01
Work is reported on development of a computational model for ultrasound beam transmission at an arbitrary geometry transmission interface for generally anisotropic materials. The work addresses problems encountered when the fundamental assumptions of ray theory do not hold, thereby introducing errors into ray-theory-based transmission models. Specifically, problems occur when the asymptotic integral analysis underlying ray theory encounters multiple stationary phase points in close proximity, due to focusing caused by concavity on either the entry surface or a material slowness surface. The approach presented here projects integrands over both the transducer aperture and the entry surface beam footprint onto a Gaussian-derived basis set, thereby distributing the integral over a summation of second-order phase integrals which are amenable to single stationary phase point analysis. Significantly, convergence is assured provided a sufficiently fine distribution of basis functions is used.
Summation on the basis of combinatorial representation of equal powers
Directory of Open Access Journals (Sweden)
Alexander I. Nikonov
2016-03-01
Full Text Available In the paper the conclusion of combinatorial expressions for the sums of members of several sequences is considered. Conclusion is made on the basis of combinatorial representation of the sum of the weighted equal powers. The weighted members of a geometrical progression, the simple arithmetic-geometrical and combined progressions are subject to summation. One of principal places in the given conclusion occupies representation of members of each of the specified progressions in the form of matrix elements. The row of this matrix is formed with use of a gang of equal powers with the set weight factor. Besides, in work formulas of combinatorial identities with participation of free components of the sums of equal powers, and also separate power-member of sequence of equal powers or a geometrical progression are presented. All presented formulas have the general basis-components of the sums of equal powers.
Compactly Supported Basis Functions as Support Vector Kernels for Classification.
Wittek, Peter; Tan, Chew Lim
2011-10-01
Wavelet kernels have been introduced for both support vector regression and classification. Most of these wavelet kernels do not use the inner product of the embedding space, but use wavelets in a similar fashion to radial basis function kernels. Wavelet analysis is typically carried out on data with a temporal or spatial relation between consecutive data points. We argue that it is possible to order the features of a general data set so that consecutive features are statistically related to each other, thus enabling us to interpret the vector representation of an object as a series of equally or randomly spaced observations of a hypothetical continuous signal. By approximating the signal with compactly supported basis functions and employing the inner product of the embedding L2 space, we gain a new family of wavelet kernels. Empirical results show a clear advantage in favor of these kernels.
Enderton, Herbert B
1977-01-01
This is an introductory undergraduate textbook in set theory. In mathematics these days, essentially everything is a set. Some knowledge of set theory is necessary part of the background everyone needs for further study of mathematics. It is also possible to study set theory for its own interest--it is a subject with intruiging results anout simple objects. This book starts with material that nobody can do without. There is no end to what can be learned of set theory, but here is a beginning.
DEFF Research Database (Denmark)
Vatrapu, Ravi; Mukkamala, Raghava Rao; Hussain, Abid
2016-01-01
, conceptual and formal models of social data, and an analytical framework for combining big social data sets with organizational and societal data sets. Three empirical studies of big social data are presented to illustrate and demonstrate social set analysis in terms of fuzzy set-theoretical sentiment...... automata and agent-based modeling). However, when it comes to organizational and societal units of analysis, there exists no approach to conceptualize, model, analyze, explain, and predict social media interactions as individuals' associations with ideas, values, identities, and so on. To address...... analysis, crisp set-theoretical interaction analysis, and event-studies-oriented set-theoretical visualizations. Implications for big data analytics, current limitations of the set-theoretical approach, and future directions are outlined....
Measurement of basis weight by radiation gauge
International Nuclear Information System (INIS)
Buchnea, A.
1981-01-01
For accurate measurement of the basis weight (mass per unit area) of a material such as paper between a radioactive source and an ionization chamber the apparatus is calibrated by using a plurality of standards of known basis weight to provide a relationship between basis weight and the output current of the chamber which includes at least terms of the second order and preferably terms of higher orders. The major portion of the radiation path is enclosed in airtight chambers which are sufficiently rigid that the density therein is independent of ambient temperature and pressure variations. The accuracy is increased by measuring ambient temperature and pressure fluctuations, and linearly compensating for resultant density variations in the air gap through which the paper web passes. A wheel holding the standards is induced by a motor and a perforated encoding disc. (author)
Radial Basis Function Networks for Conversion of Sound Spectra
Directory of Open Access Journals (Sweden)
Carlo Drioli
2001-03-01
Full Text Available In many advanced signal processing tasks, such as pitch shifting, voice conversion or sound synthesis, accurate spectral processing is required. Here, the use of Radial Basis Function Networks (RBFN is proposed for the modeling of the spectral changes (or conversions related to the control of important sound parameters, such as pitch or intensity. The identification of such conversion functions is based on a procedure which learns the shape of the conversion from few couples of target spectra from a data set. The generalization properties of RBFNs provides for interpolation with respect to the pitch range. In the construction of the training set, mel-cepstral encoding of the spectrum is used to catch the perceptually most relevant spectral changes. Moreover, a singular value decomposition (SVD approach is used to reduce the dimension of conversion functions. The RBFN conversion functions introduced are characterized by a perceptually-based fast training procedure, desirable interpolation properties and computational efficiency.
Coulomb interaction in the supermultiplet basis
International Nuclear Information System (INIS)
Ruzha, Ya.Kh.; Guseva, T.V.; Tamberg, Yu.Ya.; Vanagas, V.V.
1989-01-01
An approximate expression for the matrix elements of the Coulomb interaction operator in the supermultiplet basis has been derived with the account for the orbitally-nonsymmetric terms. From the general expression a simplified formula for the Coulomb interaction energy has been proposed. On the basis of the expression obtained the contribution of the Coulomb interaction to the framework of a strongly restricted dynamic model in the light (4≤A≤40) and heavy (158≤A≤196) nuclei region has been studied. 19 refs.; 4 tabs
The Matlab Radial Basis Function Toolbox
Directory of Open Access Journals (Sweden)
Scott A. Sarra
2017-03-01
Full Text Available Radial Basis Function (RBF methods are important tools for scattered data interpolation and for the solution of Partial Differential Equations in complexly shaped domains. The most straight forward approach used to evaluate the methods involves solving a linear system which is typically poorly conditioned. The Matlab Radial Basis Function toolbox features a regularization method for the ill-conditioned system, extended precision floating point arithmetic, and symmetry exploitation for the purpose of reducing flop counts of the associated numerical linear algebra algorithms.
Exploratory Shaft Facility design basis study report
International Nuclear Information System (INIS)
Langstaff, A.L.
1987-01-01
The Design Basis Study is a scoping/sizing study that evaluated the items concerning the Exploratory Shaft Facility Design including design basis values for water and methane inflow; flexibility of the design to support potential changes in program direction; cost and schedule impacts that could result if the design were changed to comply with gassy mine regulations; and cost, schedule, advantages and disadvantages of a larger second shaft. Recommendations are proposed concerning water and methane inflow values, facility layout, second shaft size, ventilation, and gassy mine requirements. 75 refs., 3 figs., 7 tabs
Heavy quarkonium in a holographic basis
Directory of Open Access Journals (Sweden)
Yang Li
2016-07-01
Full Text Available We study the heavy quarkonium within the basis light-front quantization approach. We implement the one-gluon exchange interaction and a confining potential inspired by light-front holography. We adopt the holographic light-front wavefunction (LFWF as our basis function and solve the non-perturbative dynamics by diagonalizing the Hamiltonian matrix. We obtain the mass spectrum for charmonium and bottomonium. With the obtained LFWFs, we also compute the decay constants and the charge form factors for selected eigenstates. The results are compared with the experimental measurements and with other established methods.
Czech Academy of Sciences Publication Activity Database
Doležal, Martin; Rmoutil, M.; Vejnar, B.; Vlasák, V.
2016-01-01
Roč. 440, č. 2 (2016), s. 922-939 ISSN 0022-247X Institutional support: RVO:67985840 Keywords : Haar meager set * Haar null set * Polish group Subject RIV: BA - General Mathematics Impact factor: 1.064, year: 2016 http://www.sciencedirect.com/science/article/pii/S0022247X1600305X
Setting goals in psychotherapy
DEFF Research Database (Denmark)
Emiliussen, Jakob; Wagoner, Brady
2013-01-01
The present study is concerned with the ethical dilemmas of setting goals in therapy. The main questions that it aims to answer are: who is to set the goals for therapy and who is to decide when they have been reached? The study is based on four semi-‐structured, phenomenological interviews...
Barasz, Kate; John, Leslie K; Keenan, Elizabeth A; Norton, Michael I
2017-10-01
Pseudo-set framing-arbitrarily grouping items or tasks together as part of an apparent "set"-motivates people to reach perceived completion points. Pseudo-set framing changes gambling choices (Study 1), effort (Studies 2 and 3), giving behavior (Field Data and Study 4), and purchase decisions (Study 5). These effects persist in the absence of any reward, when a cost must be incurred, and after participants are explicitly informed of the arbitrariness of the set. Drawing on Gestalt psychology, we develop a conceptual account that predicts what will-and will not-act as a pseudo-set, and defines the psychological process through which these pseudo-sets affect behavior: over and above typical reference points, pseudo-set framing alters perceptions of (in)completeness, making intermediate progress seem less complete. In turn, these feelings of incompleteness motivate people to persist until the pseudo-set has been fulfilled. (PsycINFO Database Record (c) 2017 APA, all rights reserved).
Moschovakis, YN
1987-01-01
Now available in paperback, this monograph is a self-contained exposition of the main results and methods of descriptive set theory. It develops all the necessary background material from logic and recursion theory, and treats both classical descriptive set theory and the effective theory developed by logicians.
Directory of Open Access Journals (Sweden)
Shawkat Alkhazaleh
2011-01-01
Full Text Available We introduce the concept of possibility fuzzy soft set and its operation and study some of its properties. We give applications of this theory in solving a decision-making problem. We also introduce a similarity measure of two possibility fuzzy soft sets and discuss their application in a medical diagnosis problem.
Archaeological predictive model set.
2015-03-01
This report is the documentation for Task 7 of the Statewide Archaeological Predictive Model Set. The goal of this project is to : develop a set of statewide predictive models to assist the planning of transportation projects. PennDOT is developing t...
Leemans, I.B.; Broomhall, Susan
2017-01-01
Digital emotion research has yet to make history. Until now large data set mining has not been a very active ﬁeld of research in early modern emotion studies. This is indeed surprising since ﬁrst, the early modern ﬁeld has such rich, copyright-free, digitized data sets and second, emotion studies
Stroud, Wesley
2018-01-01
All educators want their classrooms to be inviting areas that support investigations. However, a common mistake is to fill learning spaces with items or objects that are set up by the teacher or are simply "for show." This type of setting, although it may create a comfortable space for students, fails to stimulate investigations and…
Molchanov, Ilya
2017-01-01
This monograph, now in a thoroughly revised second edition, offers the latest research on random sets. It has been extended to include substantial developments achieved since 2005, some of them motivated by applications of random sets to econometrics and finance. The present volume builds on the foundations laid by Matheron and others, including the vast advances in stochastic geometry, probability theory, set-valued analysis, and statistical inference. It shows the various interdisciplinary relationships of random set theory within other parts of mathematics, and at the same time fixes terminology and notation that often vary in the literature, establishing it as a natural part of modern probability theory and providing a platform for future development. It is completely self-contained, systematic and exhaustive, with the full proofs that are necessary to gain insight. Aimed at research level, Theory of Random Sets will be an invaluable reference for probabilists; mathematicians working in convex and integ...
Qudit-Basis Universal Quantum Computation Using χ(2 ) Interactions
Niu, Murphy Yuezhen; Chuang, Isaac L.; Shapiro, Jeffrey H.
2018-04-01
We prove that universal quantum computation can be realized—using only linear optics and χ(2 ) (three-wave mixing) interactions—in any (n +1 )-dimensional qudit basis of the n -pump-photon subspace. First, we exhibit a strictly universal gate set for the qubit basis in the one-pump-photon subspace. Next, we demonstrate qutrit-basis universality by proving that χ(2 ) Hamiltonians and photon-number operators generate the full u (3 ) Lie algebra in the two-pump-photon subspace, and showing how the qutrit controlled-Z gate can be implemented with only linear optics and χ(2 ) interactions. We then use proof by induction to obtain our general qudit result. Our induction proof relies on coherent photon injection or subtraction, a technique enabled by χ(2 ) interaction between the encoding modes and ancillary modes. Finally, we show that coherent photon injection is more than a conceptual tool, in that it offers a route to preparing high-photon-number Fock states from single-photon Fock states.
Qudit-Basis Universal Quantum Computation Using χ^{(2)} Interactions.
Niu, Murphy Yuezhen; Chuang, Isaac L; Shapiro, Jeffrey H
2018-04-20
We prove that universal quantum computation can be realized-using only linear optics and χ^{(2)} (three-wave mixing) interactions-in any (n+1)-dimensional qudit basis of the n-pump-photon subspace. First, we exhibit a strictly universal gate set for the qubit basis in the one-pump-photon subspace. Next, we demonstrate qutrit-basis universality by proving that χ^{(2)} Hamiltonians and photon-number operators generate the full u(3) Lie algebra in the two-pump-photon subspace, and showing how the qutrit controlled-Z gate can be implemented with only linear optics and χ^{(2)} interactions. We then use proof by induction to obtain our general qudit result. Our induction proof relies on coherent photon injection or subtraction, a technique enabled by χ^{(2)} interaction between the encoding modes and ancillary modes. Finally, we show that coherent photon injection is more than a conceptual tool, in that it offers a route to preparing high-photon-number Fock states from single-photon Fock states.
TWRS authorization basis configuration control summary
International Nuclear Information System (INIS)
Mendoza, D.P.
1997-01-01
This document was developed to define the Authorization Basis management functional requirements for configuration control, to evaluate the management control systems currently in place, and identify any additional controls that may be required until the TWRS [Tank Waste Remediation System] Configuration Management system is fully in place
Fundamentals of futures, options, basis and derivatives
Energy Technology Data Exchange (ETDEWEB)
Jones, D. [TD Securities Inc., Toronto, ON (Canada)
1997-08-01
Characteristic features of futures and options contracts, basis differentials and derivatives were defined and explained. A futures contract refers to an exchange-traded supply contract between a buyer and a seller where the buyer is obligated to take delivery and the seller is obligated to provide delivery of a fixed amount of a commodity at a predetermined price at a specified location. In contrast, an option contract gives the purchaser the right, but not the obligation, to buy or sell the underlying commodity at a certain price on or before an agreed date. Basis differential refers to the discount between two distinct delivery points to reflect the relative value of a commodity, such as natural gas, at those points. Advantages and disadvantages of futures and options contacts, the factors affecting options pricing, and basis differentials, and the methods of calculating basis differentials were described. The nature and intricacies of derivatives, their benefits, in particular their use as a tool for the effective management of the volatilities associated with the oil and gas industry were explained. Their shortcomings such as the high liquidity risk, were also described. Examples of derivative transactions were provided to illustrate the interrelationships of futures/options/derivatives, and their role in financial risk management.
Canonical three-body angular basis
International Nuclear Information System (INIS)
Matveenko, A.V.
2001-01-01
Three-body problems are basic for the quantum mechanics of molecular, atomic, or nuclear systems. We demonstrate that their variational solution for rotational states can be greatly simplified. A special choice of coordinates (hyperspherical) and of the kinematics (body-fixed coordinate frame) allows one to choose basis functions in a form that makes the angular coupling trivial. (author)
M4GB : Efficient Groebner Basis algorithm
R.H. Makarim (Rusydi); M.M.J. Stevens (Marc)
2017-01-01
textabstractWe introduce a new efficient algorithm for computing Groebner-bases named M4GB. Like Faugere's algorithm F4 it is an extension of Buchberger's algorithm that describes: how to store already computed (tail-)reduced multiples of basis polynomials to prevent redundant work in the reduction
Technical basis document for external events
International Nuclear Information System (INIS)
OBERG, B.D.
2003-01-01
This document supports the Tank Farms Documented Safety Analysis and presents the technical basis for the FR-equencies of externally initiated accidents. The consequences of externally initiated events are discussed in other documents that correspond to the accident that was caused by the external event. The external events include aircraft crash, vehicle accident, range fire, and rail accident
PRELIMINARY SELECTION OF MGR DESIGN BASIS EVENTS
International Nuclear Information System (INIS)
Kappes, J.A.
1999-01-01
The purpose of this analysis is to identify the preliminary design basis events (DBEs) for consideration in the design of the Monitored Geologic Repository (MGR). For external events and natural phenomena (e.g., earthquake), the objective is to identify those initiating events that the MGR will be designed to withstand. Design criteria will ensure that radiological release scenarios resulting from these initiating events are beyond design basis (i.e., have a scenario frequency less than once per million years). For internal (i.e., human-induced and random equipment failures) events, the objective is to identify credible event sequences that result in bounding radiological releases. These sequences will be used to establish the design basis criteria for MGR structures, systems, and components (SSCs) design basis criteria in order to prevent or mitigate radiological releases. The safety strategy presented in this analysis for preventing or mitigating DBEs is based on the preclosure safety strategy outlined in ''Strategy to Mitigate Preclosure Offsite Exposure'' (CRWMS M andO 1998f). DBE analysis is necessary to provide feedback and requirements to the design process, and also to demonstrate compliance with proposed 10 CFR 63 (Dyer 1999b) requirements. DBE analysis is also required to identify and classify the SSCs that are important to safety (ITS)
340 waste handling facility interim safety basis
Energy Technology Data Exchange (ETDEWEB)
VAIL, T.S.
1999-04-01
This document presents an interim safety basis for the 340 Waste Handling Facility classifying the 340 Facility as a Hazard Category 3 facility. The hazard analysis quantifies the operating safety envelop for this facility and demonstrates that the facility can be operated without a significant threat to onsite or offsite people.
The neurocognitive basis of feature integration
Keizer, André Willem
2010-01-01
One of the most striking features of the brain is that it is modular; it consists of often highly specialized areas. This modular organization requires efficient communication in order to integrate the information that is represented in distinct brain areas. In my thesis, I studied the neural basis
The molecular basis of peanut allergy
Peanut allergens can trigger a potent and sometimes dangerous immune response in an increasing number of people. The molecular structures of these allergens form the basis for understanding this response. This review describes the currently known peanut allergen structures, and discusses how modif...
An evolutionary basis for pollination ecology
Willemstein, S.C.
1987-01-01
In the introduction and chapter 2 the incentives and way of reasoning are given for the description of an evolutionary basis of pollination ecology. Starting from the until recently rather anecdotical character of the study of pollination ecology as a whole, and in the absence of large-scale
340 waste handling facility interim safety basis
International Nuclear Information System (INIS)
VAIL, T.S.
1999-01-01
This document presents an interim safety basis for the 340 Waste Handling Facility classifying the 340 Facility as a Hazard Category 3 facility. The hazard analysis quantifies the operating safety envelop for this facility and demonstrates that the facility can be operated without a significant threat to onsite or offsite people
Fundamentals of futures, options, basis and derivatives
International Nuclear Information System (INIS)
Jones, D.
1997-01-01
Characteristic features of futures and options contracts, basis differentials and derivatives were defined and explained. A futures contract refers to an exchange-traded supply contract between a buyer and a seller where the buyer is obligated to take delivery and the seller is obligated to provide delivery of a fixed amount of a commodity at a predetermined price at a specified location. In contrast, an option contract gives the purchaser the right, but not the obligation, to buy or sell the underlying commodity at a certain price on or before an agreed date. Basis differential refers to the discount between two distinct delivery points to reflect the relative value of a commodity, such as natural gas, at those points. Advantages and disadvantages of futures and options contacts, the factors affecting options pricing, and basis differentials, and the methods of calculating basis differentials were described. The nature and intricacies of derivatives, their benefits, in particular their use as a tool for the effective management of the volatilities associated with the oil and gas industry were explained. Their shortcomings such as the high liquidity risk, were also described. Examples of derivative transactions were provided to illustrate the interrelationships of futures/options/derivatives, and their role in financial risk management
Groebner Basis Solutions to Satellite Trajectory Control by Pole Placement
Kukelova, Z.; Krsek, P.; Smutny, V.; Pajdla, T.
2013-09-01
Satellites play an important role, e.g., in telecommunication, navigation and weather monitoring. Controlling their trajectories is an important problem. In [1], an approach to the pole placement for the synthesis of a linear controller has been presented. It leads to solving five polynomial equations in nine unknown elements of the state space matrices of a compensator. This is an underconstrained system and therefore four of the unknown elements need to be considered as free parameters and set to some prior values to obtain a system of five equations in five unknowns. In [1], this system was solved for one chosen set of free parameters with the help of Dixon resultants. In this work, we study and present Groebner basis solutions to this problem of computation of a dynamic compensator for the satellite for different combinations of input free parameters. We show that the Groebner basis method for solving systems of polynomial equations leads to very simple solutions for all combinations of free parameters. These solutions require to perform only the Gauss-Jordan elimination of a small matrix and computation of roots of a single variable polynomial. The maximum degree of this polynomial is not greater than six in general but for most combinations of the input free parameters its degree is even lower. [1] B. Palancz. Application of Dixon resultant to satellite trajectory control by pole placement. Journal of Symbolic Computation, Volume 50, March 2013, Pages 79-99, Elsevier.
Levy, Azriel
2002-01-01
An advanced-level treatment of the basics of set theory, this text offers students a firm foundation, stopping just short of the areas employing model-theoretic methods. Geared toward upper-level undergraduate and graduate students, it consists of two parts: the first covers pure set theory, including the basic motions, order and well-foundedness, cardinal numbers, the ordinals, and the axiom of choice and some of it consequences; the second deals with applications and advanced topics such as point set topology, real spaces, Boolean algebras, and infinite combinatorics and large cardinals. An
Milewski, Emil G
2012-01-01
REA's Essentials provide quick and easy access to critical information in a variety of different fields, ranging from the most basic to the most advanced. As its name implies, these concise, comprehensive study guides summarize the essentials of the field covered. Essentials are helpful when preparing for exams, doing homework and will remain a lasting reference source for students, teachers, and professionals. Set Theory includes elementary logic, sets, relations, functions, denumerable and non-denumerable sets, cardinal numbers, Cantor's theorem, axiom of choice, and order relations.
System Design and the Safety Basis
International Nuclear Information System (INIS)
Ellingson, Darrel
2008-01-01
The objective of this paper is to present the Bechtel Jacobs Company, LLC (BJC) Lessons Learned for system design as it relates to safety basis documentation. BJC has had to reconcile incomplete or outdated system description information with current facility safety basis for a number of situations in recent months. This paper has relevance in multiple topical areas including documented safety analysis, decontamination and decommissioning (D and D), safety basis (SB) implementation, safety and design integration, potential inadequacy of the safety analysis (PISA), technical safety requirements (TSR), and unreviewed safety questions. BJC learned that nuclear safety compliance relies on adequate and well documented system design information. A number of PIS As and TSR violations occurred due to inadequate or erroneous system design information. As a corrective action, BJC assessed the occurrences caused by systems design-safety basis interface problems. Safety systems reviewed included the Molten Salt Reactor Experiment (MSRE) Fluorination System, K-1065 fire alarm system, and the K-25 Radiation Criticality Accident Alarm System. The conclusion was that an inadequate knowledge of system design could result in continuous non-compliance issues relating to nuclear safety. This was especially true with older facilities that lacked current as-built drawings coupled with the loss of 'historical knowledge' as personnel retired or moved on in their careers. Walkdown of systems and the updating of drawings are imperative for nuclear safety compliance. System design integration with safety basis has relevance in the Department of Energy (DOE) complex. This paper presents the BJC Lessons Learned in this area. It will be of benefit to DOE contractors that manage and operate an aging population of nuclear facilities
Cubical sets as a classifying topos
DEFF Research Database (Denmark)
Spitters, Bas
Coquand’s cubical set model for homotopy type theory provides the basis for a computational interpretation of the univalence axiom and some higher inductive types, as implemented in the cubical proof assistant. We show that the underlying cube category is the opposite of the Lawvere theory of De...... Morgan algebras. The topos of cubical sets itself classifies the theory of ‘free De Morgan algebras’. This provides us with a topos with an internal ‘interval’. Using this interval we construct a model of type theory following van den Berg and Garner. We are currently investigating the precise relation...
Lebesgue Sets Immeasurable Existence
Directory of Open Access Journals (Sweden)
Diana Marginean Petrovai
2012-12-01
Full Text Available It is well known that the notion of measure and integral were released early enough in close connection with practical problems of measuring of geometric ﬁgures. Notion of measure was outlined in the early 20th century through H. Lebesgue’s research, founder of the modern theory of measure and integral. It was developed concurrently a technique of integration of functions. Gradually it was formed a speciﬁc area todaycalled the measure and integral theory. Essential contributions to building this theory was made by a large number of mathematicians: C. Carathodory, J. Radon, O. Nikodym, S. Bochner, J. Pettis, P. Halmos and many others. In the following we present several abstract sets, classes of sets. There exists the sets which are not Lebesgue measurable and the sets which are Lebesgue measurable but are not Borel measurable. Hence B ⊂ L ⊂ P(X.
DEFF Research Database (Denmark)
Thude, Bettina Ravnborg; Stenager, Egon; von Plessen, Christian
2018-01-01
. Findings: The study found that the leadership set-up did not have any clear influence on interdisciplinary cooperation, as all wards had a high degree of interdisciplinary cooperation independent of which leadership set-up they had. Instead, the authors found a relation between leadership set-up and leader...... could influence legitimacy. Originality/value: The study shows that leadership set-up is not the predominant factor that creates interdisciplinary cooperation; but rather, leader legitimacy also should be considered. Additionally, the study shows that leader legitimacy can be difficult to establish...... and that it cannot be taken for granted. This is something chief executive officers should bear in mind when they plan and implement new leadership structures. Therefore, it would also be useful to look more closely at how to achieve legitimacy in cases where the leader is from a different profession to the staff....
General Paleoclimatology Data Sets
National Oceanic and Atmospheric Administration, Department of Commerce — Data of past climate and environment derived from unusual proxy evidence. Parameter keywords describe what was measured in this data set. Additional summary...
U.S. Department of Health & Human Services — The Healthcare Effectiveness Data and Information Set (HEDIS) is a tool used by more than 90 percent of Americas health plans to measure performance on important...
2011-12-16
... DEPARTMENT OF THE TREASURY Internal Revenue Service 26 CFR Part 1 [REG-102988-11] RIN 1545-BK05 Basis Reporting by Securities Brokers and Basis Determination for Debt Instruments and Options..., November 25, 2011 (76 FR 72652) relating to reporting by brokers for transactions related to debt...
75 FR 75896 - Basis Reporting by Securities Brokers and Basis Determination for Stock
2010-12-07
... DEPARTMENT OF THE TREASURY Internal Revenue Service 26 CFR 1 [TD 9504] RIN 1545-BI66 Basis Reporting by Securities Brokers and Basis Determination for Stock Correction In rule document 2010-25504 beginning on page 64072 in the issue of Monday, October 18, 2010, make the following corrections: Sec. 1...
75 FR 6166 - Basis Reporting by Securities Brokers and Basis Determination for Stock
2010-02-08
... DEPARTMENT OF THE TREASURY Internal Revenue Service 26 CFR Parts, 1, 31, and 301 [REG-101896-09] RIN 1545-Bl66 Basis Reporting by Securities Brokers and Basis Determination for Stock Correction In proposed rule document E9-29855 beginning on page 67010 in the issue of Thursday, December 17, 2009, make...
75 FR 3666 - Basis Reporting by Securities Brokers and Basis Determination for Stock; Correction
2010-01-22
... Basis Reporting by Securities Brokers and Basis Determination for Stock; Correction AGENCY: Internal... on Thursday, December 17, 2009, relating to reporting sales of securities by brokers and determining... 3, in the preamble, under paragraph heading ``a. Form and Manner of New Broker Reporting...
Energy Technology Data Exchange (ETDEWEB)
Svozil, K. [Univ. of Technology, Vienna (Austria)
1995-11-01
Inasmuch as physical theories are formalizable, set theory provides a framework for theoretical physics. Four speculations about the relevance of set theoretical modeling for physics are presented: the role of transcendental set theory (i) in chaos theory, (ii) for paradoxical decompositions of solid three-dimensional objects, (iii) in the theory of effective computability (Church-Turing thesis) related to the possible {open_quotes}solution of supertasks,{close_quotes} and (iv) for weak solutions. Several approaches to set theory and their advantages and disadvantages for physical applications are discussed: Cantorian {open_quotes}naive{close_quotes} (i.e., nonaxiomatic) set theory, contructivism, and operationalism. In the author`s opinion, an attitude, of {open_quotes}suspended attention{close_quotes} (a term borrowed from psychoanalysis) seems most promising for progress. Physical and set theoretical entities must be operationalized wherever possible. At the same time, physicists should be open to {open_quotes}bizarre{close_quotes} or {open_quotes}mindboggling{close_quotes} new formalisms, which need not be operationalizable or testable at the time of their creation, but which may successfully lead to novel fields of phenomenology and technology.
Setting conservation priorities.
Wilson, Kerrie A; Carwardine, Josie; Possingham, Hugh P
2009-04-01
A generic framework for setting conservation priorities based on the principles of classic decision theory is provided. This framework encapsulates the key elements of any problem, including the objective, the constraints, and knowledge of the system. Within the context of this framework the broad array of approaches for setting conservation priorities are reviewed. While some approaches prioritize assets or locations for conservation investment, it is concluded here that prioritization is incomplete without consideration of the conservation actions required to conserve the assets at particular locations. The challenges associated with prioritizing investments through time in the face of threats (and also spatially and temporally heterogeneous costs) can be aided by proper problem definition. Using the authors' general framework for setting conservation priorities, multiple criteria can be rationally integrated and where, how, and when to invest conservation resources can be scheduled. Trade-offs are unavoidable in priority setting when there are multiple considerations, and budgets are almost always finite. The authors discuss how trade-offs, risks, uncertainty, feedbacks, and learning can be explicitly evaluated within their generic framework for setting conservation priorities. Finally, they suggest ways that current priority-setting approaches may be improved.
Abstract sets and finite ordinals an introduction to the study of set theory
Keene, G B
2007-01-01
This text unites the logical and philosophical aspects of set theory in a manner intelligible both to mathematicians without training in formal logic and to logicians without a mathematical background. It combines an elementary level of treatment with the highest possible degree of logical rigor and precision.Starting with an explanation of all the basic logical terms and related operations, the text progresses through a stage-by-stage elaboration that proves the fundamental theorems of finite sets. It focuses on the Bernays theory of finite classes and finite sets, exploring the system's basi
Mandal, Sudhansu S.; Mukherjee, Sutirtha; Ray, Koushik
2018-03-01
A method for determining the ground state of a planar interacting many-electron system in a magnetic field perpendicular to the plane is described. The ground state wave-function is expressed as a linear combination of a set of basis functions. Given only the flux and the number of electrons describing an incompressible state, we use the combinatorics of partitioning the flux among the electrons to derive the basis wave-functions as linear combinations of Schur polynomials. The procedure ensures that the basis wave-functions form representations of the angular momentum algebra. We exemplify the method by deriving the basis functions for the 5/2 quantum Hall state with a few particles. We find that one of the basis functions is precisely the Moore-Read Pfaffian wave function.
Radioactive Waste Management BasisApril 2006
Energy Technology Data Exchange (ETDEWEB)
Perkins, B K
2011-08-31
This Radioactive Waste Management Basis (RWMB) documents radioactive waste management practices adopted at Lawrence Livermore National Laboratory (LLNL) pursuant to Department of Energy (DOE) Order 435.1, Radioactive Waste Management. The purpose of this Radioactive Waste Management Basis is to describe the systematic approach for planning, executing, and evaluating the management of radioactive waste at LLNL. The implementation of this document will ensure that waste management activities at LLNL are conducted in compliance with the requirements of DOE Order 435.1, Radioactive Waste Management, and the Implementation Guide for DOE Manual 435.1-1, Radioactive Waste Management Manual. Technical justification is provided where methods for meeting the requirements of DOE Order 435.1 deviate from the DOE Manual 435.1-1 and Implementation Guide.
TECHNICAL BASIS DOCUMENT FOR NATURAL EVENT HAZARDS
International Nuclear Information System (INIS)
KRIPPS, L.J.
2006-01-01
This technical basis document was developed to support the documented safety analysis (DSA) and describes the risk binning process and the technical basis for assigning risk bins for natural event hazard (NEH)-initiated accidents. The purpose of the risk binning process is to determine the need for safety-significant structures, systems, and components (SSC) and technical safety requirement (TSR)-level controls for a given representative accident or represented hazardous conditions based on an evaluation of the frequency and consequence. Note that the risk binning process is not applied to facility workers, because all facility worker hazardous conditions are considered for safety-significant SSCs and/or TSR-level controls
Basis of valve operator selection for SMART
International Nuclear Information System (INIS)
Kang, H. S.; Lee, D. J.; See, J. K.; Park, C. K.; Choi, B. S.
2000-05-01
SMART, an integral reactor with enhanced safety and operability, is under development for use of the nuclear energy. The valve operator of SMART system were selected through the data survey and technical review of potential valve fabrication vendors, and it will provide the establishment and optimization of the basic system design of SMART. In order to establish and optimize the basic system design of SMART, the basis of selection for the valve operator type were provided based on the basic design requirements. The basis of valve operator selection for SMART will be used as a basic technical data for the SMART basic and detail design and a fundamental material for the new reactor development in the future
Technical basis document for natural event hazards
International Nuclear Information System (INIS)
CARSON, D.M.
2003-01-01
This technical basis document was developed to support the Tank Farms Documented Safety Analysis (DSA), and describes the risk binning process and the technical basis for assigning risk bins for natural event hazards (NEH)-initiated representative accident and associated represented hazardous conditions. The purpose of the risk binning process is to determine the need for safety-significant structures, systems, and components (SSC) and technical safety requirement (TSR)-level controls for a given representative accident or represented hazardous conditions based on an evaluation of the frequency and consequence. Note that the risk binning process is not applied to facility workers, because all facility worker hazardous conditions are considered for safety-significant SSCs and/or TSR-level controls. Determination of the need for safety-class SSCs was performed in accordance with DOE-STD-3009-94, ''Preparation Guide for US Department of Energy Nonreactor Nuclear Facility Documented Safety Analyses'', as described in this report
Basis of valve operator selection for SMART
Energy Technology Data Exchange (ETDEWEB)
Kang, H. S.; Lee, D. J.; See, J. K.; Park, C. K.; Choi, B. S
2000-05-01
SMART, an integral reactor with enhanced safety and operability, is under development for use of the nuclear energy. The valve operator of SMART system were selected through the data survey and technical review of potential valve fabrication vendors, and it will provide the establishment and optimization of the basic system design of SMART. In order to establish and optimize the basic system design of SMART, the basis of selection for the valve operator type were provided based on the basic design requirements. The basis of valve operator selection for SMART will be used as a basic technical data for the SMART basic and detail design and a fundamental material for the new reactor development in the future.
Conceptual basis for the european sustainability footprint
PELLETIER NATHANIEL; MAAS Rob; GORALCZYK MALGORZATA; WOLF Marc-Andree
2012-01-01
Sustainability is central to the policy objectives of the European Commission (EC), but a widely accepted integrated sustainability assessment framework in support of policy analysis and development is currently lacking. Here, we describe the conceptual basis for the proposed European Sustainability Footprint (ESF) - an integrated sustainability assessment framework for establishing a baseline and tracking trends with respect to the sustainability of European production and consumption. This ...
Basis of the nuclear magnetic resonance
International Nuclear Information System (INIS)
Bahceli, S.
1996-08-01
The aim of this book which is translated from English language is to explain the physical and mathematical basis of nuclear magnetic resonance (NMR). There are nine chapters covering different aspects of NMR. In the firs chapter fundamental concepts of quantum mechanics are given at a level suitable for readers to understand NMR fully. The remaining chapters discuss the magnetic properties of nucleus, the interactions between atoms and molecules, continuous wave NMR, pulsed NMR, nuclear magnetic relaxation and NMR of liquids
The basis spline method and associated techniques
International Nuclear Information System (INIS)
Bottcher, C.; Strayer, M.R.
1989-01-01
We outline the Basis Spline and Collocation methods for the solution of Partial Differential Equations. Particular attention is paid to the theory of errors, and the handling of non-self-adjoint problems which are generated by the collocation method. We discuss applications to Poisson's equation, the Dirac equation, and the calculation of bound and continuum states of atomic and nuclear systems. 12 refs., 6 figs
Thermodynamic basis for effective energy utilization
Energy Technology Data Exchange (ETDEWEB)
Rogers, J. T.
1977-10-15
A major difficulty in a quantitative assessment of effective energy utilization is that energy is always conserved (the First Law of Thermodynamics). However, the Second Law of Thermodynamics shows that, although energy cannot be destroyed, it can be degraded to a state in which it is of no further use for performing tasks. Thus, in considering the present world energy crisis, we are not really concerned with the conservation of energy but with the conservation of its ability to perform useful tasks. A measure of this ability is thermodynamic availability or, a less familiar term, exergy. In a real sense, we are concerned with an entropy-crisis, rather than an energy crisis. Analysis of energy processes on an exergy basis provides significantly different insights into the processes than those obtained from a conventional energy analysis. For example, process steam generation in an industrial boiler may appear quite efficient on the basis of a conventional analysis, but is shown to have very low effective use of energy when analyzed on an exergy basis. Applications of exergy analysis to other systems, such as large fossil and nuclear power stations, are discussed, and the benefits of extraction combined-purpose plants are demonstrated. Other examples of the application of the exergy concept in the industrial and residential energy sectors are also given. The concept is readily adaptable to economic optimization. Examples are given of economic optimization on an availability basis of an industrial heat exchanger and of a combined-purpose nuclear power and heavy-water production plant. Finally, the utility of the concept of exergy in assessing the energy requirements of an industrial society is discussed.
Learning Methods for Radial Basis Functions Networks
Czech Academy of Sciences Publication Activity Database
Neruda, Roman; Kudová, Petra
2005-01-01
Roč. 21, - (2005), s. 1131-1142 ISSN 0167-739X R&D Projects: GA ČR GP201/03/P163; GA ČR GA201/02/0428 Institutional research plan: CEZ:AV0Z10300504 Keywords : radial basis function networks * hybrid supervised learning * genetic algorithms * benchmarking Subject RIV: BA - General Mathematics Impact factor: 0.555, year: 2005
Establishing 'design basis threat' in Norway
International Nuclear Information System (INIS)
Maerli, M.B.; Naadland, E.; Reistad, O.
2002-01-01
Full text: INFCIRC 225 (Rev. 4) assumes that a state's physical protection system should be based on the state's evaluation of the threat, and that this should be reflected in the relevant legislation. Other factors should also be considered, including the state's emergency response capabilities and the existing and relevant measures of the state's system of accounting for and control of nuclear material. A design basis threat developed from an evaluation by the state of the threat of unauthorized removal of nuclear material and of sabotage of nuclear material and nuclear facilities is an essential element of a state's system of physical protection. The state should continuously review the threat, and evaluate the implications of any changes in that threat for the required levels and the methods of physical protection. As part of a national design basis threat assessment, this paper evaluates the risk of nuclear or radiological terrorism and sabotage in Norway. Possible scenarios are presented and plausible consequences are discussed with a view to characterize the risks. The need for more stringent regulatory requirements will be discussed, together with the (positive) impact of improved systems and procedures of physical protection on nuclear emergency planning. Special emphasis is placed on discussing the design basis threat for different scenarios in order to systemize regulatory efforts to update the current legislation, requirement for operators' contingency planning, response efforts and the need for emergency exercises. (author)
Ellerman, David
2014-03-01
In models of QM over finite fields (e.g., Schumacher's ``modal quantum theory'' MQT), one finite field stands out, Z2, since Z2 vectors represent sets. QM (finite-dimensional) mathematics can be transported to sets resulting in quantum mechanics over sets or QM/sets. This gives a full probability calculus (unlike MQT with only zero-one modalities) that leads to a fulsome theory of QM/sets including ``logical'' models of the double-slit experiment, Bell's Theorem, QIT, and QC. In QC over Z2 (where gates are non-singular matrices as in MQT), a simple quantum algorithm (one gate plus one function evaluation) solves the Parity SAT problem (finding the parity of the sum of all values of an n-ary Boolean function). Classically, the Parity SAT problem requires 2n function evaluations in contrast to the one function evaluation required in the quantum algorithm. This is quantum speedup but with all the calculations over Z2 just like classical computing. This shows definitively that the source of quantum speedup is not in the greater power of computing over the complex numbers, and confirms the idea that the source is in superposition.
DEFF Research Database (Denmark)
Hansen, Peter Reinhard; Lunde, Asger; Nason, James M.
The paper introduces the model confidence set (MCS) and applies it to the selection of models. A MCS is a set of models that is constructed such that it will contain the best model with a given level of confidence. The MCS is in this sense analogous to a confidence interval for a parameter. The MCS......, beyond the comparison of models. We apply the MCS procedure to two empirical problems. First, we revisit the inflation forecasting problem posed by Stock and Watson (1999), and compute the MCS for their set of inflation forecasts. Second, we compare a number of Taylor rule regressions and determine...... the MCS of the best in terms of in-sample likelihood criteria....
Revitalizing the setting approach
DEFF Research Database (Denmark)
Bloch, Paul; Toft, Ulla; Reinbach, Helene Christine
2014-01-01
BackgroundThe concept of health promotion rests on aspirations aiming at enabling people to increase control over and improve their health. Health promotion action is facilitated in settings such as schools, homes and work places. As a contribution to the promotion of healthy lifestyles, we have ...... approach is based on ecological and whole-systems thinking, and stipulates important principles and values of integration, participation, empowerment, context and knowledge-based development....... further developed the setting approach in an effort to harmonise it with contemporary realities (and complexities) of health promotion and public health action. The paper introduces a modified concept, the supersetting approach, which builds on the optimised use of diverse and valuable resources embedded...... in local community settings and on the strengths of social interaction and local ownership as drivers of change processes. Interventions based on a supersetting approach are first and foremost characterised by being integrated, but also participatory, empowering, context-sensitive and knowledge...
A risk-informed framework for establishing a beyond design basis safety basis for external hazards
Energy Technology Data Exchange (ETDEWEB)
Amico, P. [Hughes Associates, Inc, Baltimore, MD (United States); Anoba, R. [Hughes Associates, Inc, Raleigh, NC (United States); Najafi, B. [Hughes Associates, Inc., Los Gatos, CA (United States)
2014-07-01
The events at Fukushima Daiichi taught us that meeting a deterministic design basis requirement for external hazards does not assure that the risk is low. As observed at the plant, the two primary reasons for this are failure cliffs above the design basis event and that combined hazard effects are not considered in design. Because the possible combinations of design basis exceedences and external hazard combinations are very large and complex, an approach focusing only on the most important ones is needed. For this reason, a risk informed approach is the most effective approach, which is discussed in this paper. (author)
Stoll, Robert R
1979-01-01
Set Theory and Logic is the result of a course of lectures for advanced undergraduates, developed at Oberlin College for the purpose of introducing students to the conceptual foundations of mathematics. Mathematics, specifically the real number system, is approached as a unity whose operations can be logically ordered through axioms. One of the most complex and essential of modern mathematical innovations, the theory of sets (crucial to quantum mechanics and other sciences), is introduced in a most careful concept manner, aiming for the maximum in clarity and stimulation for further study in
Nonmeasurable sets and functions
Kharazishvili, Alexander
2004-01-01
The book is devoted to various constructions of sets which are nonmeasurable with respect to invariant (more generally, quasi-invariant) measures. Our starting point is the classical Vitali theorem stating the existence of subsets of the real line which are not measurable in the Lebesgue sense. This theorem stimulated the development of the following interesting topics in mathematics:1. Paradoxical decompositions of sets in finite-dimensional Euclidean spaces;2. The theory of non-real-valued-measurable cardinals;3. The theory of invariant (quasi-invariant)extensions of invariant (quasi-invaria
Directory of Open Access Journals (Sweden)
Décio Krause
2002-11-01
Full Text Available Quasi-set theory was developed to deal with collections of indistinguishable objects. In standard mathematics, there are no such kind of entities, for indistinguishability (agreement with respect to all properties entails numerical identity. The main motivation underlying such a theory is of course quantum physics, for collections of indistinguishable (’identical’ in the physicists’ jargon particles cannot be regarded as ’sets’ of standard set theories, which are collections of distinguishable objects. In this paper, a rationale for the development of such a theory is presented, motivated by Heinz Post’s claim that indistinguishability ofquantum entities should be attributed ’right at the start’.
Anderson, Ian
2011-01-01
Coherent treatment provides comprehensive view of basic methods and results of the combinatorial study of finite set systems. The Clements-Lindstrom extension of the Kruskal-Katona theorem to multisets is explored, as is the Greene-Kleitman result concerning k-saturated chain partitions of general partially ordered sets. Connections with Dilworth's theorem, the marriage problem, and probability are also discussed. Each chapter ends with a helpful series of exercises and outline solutions appear at the end. ""An excellent text for a topics course in discrete mathematics."" - Bulletin of the Ame
Wang, Shufen; Yuan, Jiuchuang; Li, Huixing; Chen, Maodu
2017-08-02
In order to study the dynamics of the reaction H( 2 S) + NaH(X 1 Σ + ) → Na( 2 S) + H 2 (X 1 Σ g + ), a new potential energy surface (PES) for the ground state of the NaH 2 system is constructed based on 35 730 ab initio energy points. Using basis sets of quadruple zeta quality, multireference configuration interaction calculations with Davidson correction were carried out to obtain the ab initio energy points. The neural network method is used to fit the PES, and the root mean square error is very small (0.00639 eV). The bond lengths, dissociation energies, zero-point energies and spectroscopic constants of H 2 (X 1 Σ g + ) and NaH(X 1 Σ + ) obtained on the new NaH 2 PES are in good agreement with the experiment data. On the new PES, the reactant coordinate-based time-dependent wave packet method is applied to study the reaction dynamics of H( 2 S) + NaH(X 1 Σ + ) → Na( 2 S) + H 2 (X 1 Σ g + ), and the reaction probabilities, integral cross-sections (ICSs) and differential cross-sections (DCSs) are obtained. There is no threshold in the reaction due to the absence of an energy barrier on the minimum energy path. When the collision energy increases, the ICSs decrease from a high value at low collision energy. The DCS results show that the angular distribution of the product molecules tends to the forward direction. Compared with the LiH 2 system, the NaH 2 system has a larger mass and the PES has a larger well at the H-NaH configuration, which leads to a higher ICS value in the H( 2 S) + NaH(X 1 Σ + ) → Na( 2 S) + H 2 (X 1 Σ g + ) reaction. Because the H( 2 S) + NaH(X 1 Σ + ) → Na( 2 S) + H 2 (X 1 Σ g + ) reaction releases more energy, the product molecules can be excited to a higher vibrational state.
An electroweak basis for neutrinoless double β decay
Graesser, Michael L.
2017-08-01
A discovery of neutrinoless double- β decay would be profound, providing the first direct experimental evidence of Δ L = 2 lepton number violating processes. While a natural explanation is provided by an effective Majorana neutrino mass, other new physics interpretations should be carefully evaluated. At low-energies such new physics could man-ifest itself in the form of color and SU(2) L × U(1) Y invariant higher dimension operators. Here we determine a complete set of electroweak invariant dimension-9 operators, and our analysis supersedes those that only impose U(1) em invariance. Imposing electroweak invariance implies: 1) a significantly reduced set of leading order operators compared to only imposing U(1) em invariance; and 2) other collider signatures. Prior to imposing electroweak invariance we find a minimal basis of 24 dimension-9 operators, which is reduced to 11 electroweak invariant operators at leading order in the expansion in the Higgs vacuum expectation value. We set up a systematic analysis of the hadronic realization of the 4-quark operators using chiral perturbation theory, and apply it to determine which of these operators have long-distance pion enhancements at leading order in the chiral expansion. We also find at dimension-11 and dimension-13 the electroweak invariant operators that after electroweak symmetry breaking produce the remaining Δ L = 2 operators that would appear at dimension-9 if only U(1) em is imposed.
R.P. Faber (Riemer)
2010-01-01
textabstractThis thesis studies price data and tries to unravel the underlying economic processes of why firms have chosen these prices. It focuses on three aspects of price setting. First, it studies whether the existence of a suggested price has a coordinating effect on the prices of firms.
Cobham recursive set functions
Czech Academy of Sciences Publication Activity Database
Beckmann, A.; Buss, S.; Friedman, S.-D.; Müller, M.; Thapen, Neil
2016-01-01
Roč. 167, č. 3 (2016), s. 335-369 ISSN 0168-0072 R&D Projects: GA ČR GBP202/12/G061 Institutional support: RVO:67985840 Keywords : set function * polynomial time * Cobham recursion Subject RIV: BA - General Mathematics Impact factor: 0.647, year: 2016 http://www.sciencedirect.com/science/article/pii/S0168007215001293
Marietta Schupp, EMBL Photolab
2008-01-01
Dr Sabine Hentze, specialist in human genetics, giving an Insight Lecture entitled "Human Genetics – Diagnostics, Indications and Ethical Issues" on 23 September 2008 at EMBL Heidelberg. Activities in a achool in Budapest during a visit of Angela Bekesi, Ambassadors for the SET-Routes programme.
Greenslade, Thomas B., Jr.
2014-01-01
In past issues of this journal, the late H. R. Crane wrote a long series of articles under the running title of "How Things Work." In them, Dick dealt with many questions that physics teachers asked themselves, but did not have the time to answer. This article is my attempt to work through the physics of the crystal set, which I thought…
DEFF Research Database (Denmark)
Jensen, Rune Møller; Veloso, Manuela M.; Bryant, Randal E.
2008-01-01
In this article, we present a framework called state-set branching that combines symbolic search based on reduced ordered Binary Decision Diagrams (BDDs) with best-first search, such as A* and greedy best-first search. The framework relies on an extension of these algorithms from expanding a sing...
International Nuclear Information System (INIS)
Rady, E.A.; Kozae, A.M.; Abd El-Monsef, M.M.E.
2004-01-01
The process of analyzing data under uncertainty is a main goal for many real life problems. Statistical analysis for such data is an interested area for research. The aim of this paper is to introduce a new method concerning the generalization and modification of the rough set theory introduced early by Pawlak [Int. J. Comput. Inform. Sci. 11 (1982) 314
Therapists in Oncology Settings
Hendrick, Susan S.
2013-01-01
This article describes the author's experiences of working with cancer patients/survivors both individually and in support groups for many years, across several settings. It also documents current best-practice guidelines for the psychosocial treatment of cancer patients/survivors and their families. The author's view of the important qualities…
Technical basis for internal dosimetry at Hanford
International Nuclear Information System (INIS)
Sula, M.J.; Carbaugh, E.H.; Bihl, D.E.
1991-07-01
The Hanford Internal Dosimetry Program, administered by Pacific Northwest Laboratory for the US Department of Energy, provides routine bioassay monitoring for employees who are potentially exposed to radionuclides in the workplace. This report presents the technical basis for routine bioassay monitoring and the assessment of internal dose at Hanford. The radionuclides of concern include tritium, corrosion products ( 58 Co, 60 Co, 54 Mn, and 59 Fe), strontium, cesium, iodine, europium, uranium, plutonium, and americium,. Sections on each of these radionuclides discuss the sources and characteristics; dosimetry; bioassay measurements and monitoring; dose measurement, assessment, and mitigation and bioassay follow-up treatment. 78 refs., 35 figs., 115 tabs
Central waste complex interim safety basis
International Nuclear Information System (INIS)
Cain, F.G.
1995-01-01
This interim safety basis provides the necessary information to conclude that hazards at the Central Waste Complex are controlled and that current and planned activities at the CWC can be conducted safely. CWC is a multi-facility complex within the Solid Waste Management Complex that receives and stores most of the solid wastes generated and received at the Hanford Site. The solid wastes that will be handled at CWC include both currently stored and newly generated low-level waste, low-level mixed waste, contact-handled transuranic, and contact-handled TRU mixed waste
Sense Training as Basis for Aesthetic Experience
DEFF Research Database (Denmark)
Thomsen, Bente Dahl
2016-01-01
. It is a special problem for design engineers, who must guarantee the aesthetic, ethical and utilitarian qualities of products in a product development process. It does not matter whether they or other designers have conceived the product idea. It has been found that sense training can open up to aesthetic...... and train their specification of the basis for aesthetic experiences. The context for the study is a course and a project in interaction design about designing rehabilitation products, where undergraduate students must develop a project program with focus on theoretical scientific research and experiment...
Technical basis for internal dosimetry at Hanford
Energy Technology Data Exchange (ETDEWEB)
Sula, M.J.; Carbaugh, E.H.; Bihl, D.E.
1991-07-01
The Hanford Internal Dosimetry Program, administered by Pacific Northwest Laboratory for the US Department of Energy, provides routine bioassay monitoring for employees who are potentially exposed to radionuclides in the workplace. This report presents the technical basis for routine bioassay monitoring and the assessment of internal dose at Hanford. The radionuclides of concern include tritium, corrosion products ({sup 58}Co, {sup 60}Co, {sup 54}Mn, and {sup 59}Fe), strontium, cesium, iodine, europium, uranium, plutonium, and americium,. Sections on each of these radionuclides discuss the sources and characteristics; dosimetry; bioassay measurements and monitoring; dose measurement, assessment, and mitigation and bioassay follow-up treatment. 78 refs., 35 figs., 115 tabs.
Technical basis for internal dosimetry at Hanford
Energy Technology Data Exchange (ETDEWEB)
Sula, M.J.; Carbaugh, E.H.; Bihl, D.E.
1989-04-01
The Hanford Internal Dosimetry Program, administered by Pacific Northwest Laboratory for the US Department of Energy, provides routine bioassay monitoring for employees who are potentially exposed to radionuclides in the workplace. This report presents the technical basis for routine bioassay monitoring and the assessment of internal dose at Hanford. The radionuclides of concern include tritium, corrosion products (/sup 58/Co, /sup 60/Co, /sup 54/Mn, and /sup 59/Fe), strontium, cesium, iodine, europium, uranium, plutonium, and americium. Sections on each of these radionuclides discuss the sources and characteristics; dosimetry; bioassay measurements and monitoring; dose measurement, assessment, and mitigation; and bioassay follow-up treatment. 64 refs., 42 figs., 118 tabs.
The inherited basis of human radiosensitivity
International Nuclear Information System (INIS)
Gatti, R.A.
2001-01-01
Certain individuals cannot tolerate 'conventional' doses of radiation therapy. This is known to be true of patients with ataxia-telangiectasia and ligase IV deficiency. Although in vitro testing may not correlate completely with clinical radiosensitivity, fibroblasts and lymphoblasts from patients with both of these disorders have been clearly shown to be radiosensitive. Using a colony survival assay (CSA) to test lymphoblastoid cells after irradiation with 1 Gy, a variety of other genetic disorders have been identified as strong candidates for clinical radiosensitivity, such as Nijmegen breakage syndrome, Mre11 deficiency, and Fanconi's anemia. These data are presented and considered as a starting-point for the inherited basis of human radiosensitivity
The generative basis of natural number concepts.
Leslie, Alan M; Gelman, Rochel; Gallistel, C R
2008-06-01
Number concepts must support arithmetic inference. Using this principle, it can be argued that the integer concept of exactly ONE is a necessary part of the psychological foundations of number, as is the notion of the exact equality - that is, perfect substitutability. The inability to support reasoning involving exact equality is a shortcoming in current theories about the development of numerical reasoning. A simple innate basis for the natural number concepts can be proposed that embodies the arithmetic principle, supports exact equality and also enables computational compatibility with real- or rational-valued mental magnitudes.
Neuroanatomical basis for recognition primed decision making.
Hudson, Darren
2013-01-01
Effective decision making under time constraints is often overlooked in medical decision making. The recognition primed decision making (RPDM) model was developed by Gary Klein based on previous recognized situations to develop a satisfactory solution to the current problem. Bayes Theorem is the most popular decision making model in medicine but is limited by the need for adequate time to consider all probabilities. Unlike other decision making models, there is a potential neurobiological basis for RPDM. This model has significant implication for health informatics and medical education.
Technical basis for internal dosimetry at Hanford
International Nuclear Information System (INIS)
Sula, M.J.; Carbaugh, E.H.; Bihl, D.E.
1989-04-01
The Hanford Internal Dosimetry Program, administered by Pacific Northwest Laboratory for the US Department of Energy, provides routine bioassay monitoring for employees who are potentially exposed to radionuclides in the workplace. This report presents the technical basis for routine bioassay monitoring and the assessment of internal dose at Hanford. The radionuclides of concern include tritium, corrosion products ( 58 Co, 60 Co, 54 Mn, and 59 Fe), strontium, cesium, iodine, europium, uranium, plutonium, and americium. Sections on each of these radionuclides discuss the sources and characteristics; dosimetry; bioassay measurements and monitoring; dose measurement, assessment, and mitigation; and bioassay follow-up treatment. 64 refs., 42 figs., 118 tabs
Basis of the biological decomposition of xenobiotica
International Nuclear Information System (INIS)
Mueller, R. von
1993-01-01
The ability of micro-organisms to decompose different molecules and to use them as a source of carbon, nitrogen, sulphur or energy is the basis for all biological processes for cleaning up contaminated soil. Therefore, the knowledge of these decomposition processes is an important precondition for judging which contamination can be treated biologically at all and which materials can be decomposed biologically. The decomposition schemes of the most important harmful material classes (aliphatic, aromatic and chlorinated hydrocarbons) are introduced and the consequences which arise for the practical application in biological cleaning up of contaminated soils are discussed. (orig.) [de
2010-10-01
... care institutions providing home service. 403.764 Section 403.764 Public Health CENTERS FOR MEDICARE... Basis and purpose of religious nonmedical health care institutions providing home service. (a) Basis... and 1878 of the Act regarding Medicare payment for items and services provided in the home setting...
Vitali systems in R^n with irregular sets
DEFF Research Database (Denmark)
Mejlbro, Leif; Topsøe, Flemming
1996-01-01
Vitali type theorems are results stating that out of a given family of sets one can select pairwise disjoint sets which fill out a "large" region. Usually one works with "regular" sets such as balls. We shall establish results with sets of a more complicated geometrical structure, e.g., Cantor......-like sets are allowed. The results are related to a generalisation of the classical notion of a differentiation basis.l They concern real n-space R^n and Lebesgue measure....
Basis for selecting optimum antibiotic regimens for secondary peritonitis.
Maseda, Emilio; Gimenez, Maria-Jose; Gilsanz, Fernando; Aguilar, Lorenzo
2016-01-01
Adequate management of severely ill patients with secondary peritonitis requires supportive therapy of organ dysfunction, source control of infection and antimicrobial therapy. Since secondary peritonitis is polymicrobial, appropriate empiric therapy requires combination therapy in order to achieve the needed coverage for both common and more unusual organisms. This article reviews etiological agents, resistance mechanisms and their prevalence, how and when to cover them and guidelines for treatment in the literature. Local surveillances are the basis for the selection of compounds in antibiotic regimens, which should be further adapted to the increasing number of patients with risk factors for resistance (clinical setting, comorbidities, previous antibiotic treatments, previous colonization, severity…). Inadequate antimicrobial regimens are strongly associated with unfavorable outcomes. Awareness of resistance epidemiology and of clinical consequences of inadequate therapy against resistant bacteria is crucial for clinicians treating secondary peritonitis, with delicate balance between optimization of empirical therapy (improving outcomes) and antimicrobial overuse (increasing resistance emergence).
Quantum phase space with a basis of Wannier functions
Fang, Yuan; Wu, Fan; Wu, Biao
2018-02-01
A quantum phase space with Wannier basis is constructed: (i) classical phase space is divided into Planck cells; (ii) a complete set of Wannier functions are constructed with the combination of Kohn’s method and Löwdin method such that each Wannier function is localized at a Planck cell. With these Wannier functions one can map a wave function unitarily onto phase space. Various examples are used to illustrate our method and compare it to Wigner function. The advantage of our method is that it can smooth out the oscillations in wave functions without losing any information and is potentially a better tool in studying quantum-classical correspondence. In addition, we point out that our method can be used for time-frequency analysis of signals.
The Neural Basis of Changing Social Norms through Persuasion.
Yomogida, Yukihito; Matsumoto, Madoka; Aoki, Ryuta; Sugiura, Ayaka; Phillips, Adam N; Matsumoto, Kenji
2017-11-24
Social norms regulate behavior, and changes in norms have a great impact on society. In most modern societies, norms change through interpersonal communication and persuasive messages found in media. Here, we examined the neural basis of persuasion-induced changes in attitude toward and away from norms using fMRI. We measured brain activity while human participants were exposed to persuasive messages directed toward specific norms. Persuasion directed toward social norms specifically activated a set of brain regions including temporal poles, temporo-parietal junction, and medial prefrontal cortex. Beyond these regions, when successful, persuasion away from an accepted norm specifically recruited the left middle temporal and supramarginal gyri. Furthermore, in combination with data from a separate attitude-rating task, we found that left supramarginal gyrus activity represented participant attitude toward norms and tracked the persuasion-induced attitude changes that were away from agreement.
PROGNOSTICATION OF PRODUCTION OF GOODS ON THE BASIS OF FUZZY
Directory of Open Access Journals (Sweden)
Olesya TOTSKA
2009-06-01
Full Text Available In the article the authors forecast the issue of commodities by the enterprises of food retail industry of theVolyn region of Ukraine by the use of the fuzzy sets theory. The algorithm of such foresight consists in passing of thefollowing stages: construction of dynamic rows of issue of ten basic food stuffs in the last few years; equipping themafter growth; construction fuzzy interval for every commodity; determination optimistic estimation for every index. Onthe basis of obtained information the ge neral issue of food products is calculated also in next years. Determination ofoptimistic estimation is conducted after the original method developed by an author. Basic its idea consists in that aninterval which answers the “golden” mean of dynamic row is most credible.
Basis for calculations in the topological expansion
International Nuclear Information System (INIS)
Levinson, M.A.
1982-12-01
Investigations aimed at putting the topological theory of particles on a more quantitative basis are described. First, the incorporation of spin into the topological structure is discussed and shown to successfully reproduce the observed lowest mass hadron spectrum. The absence of parity-doubled states represents a significant improvement over previous efforts in similar directions. This theory is applied to the lowest order calculation of elementary hadron coupling constant ratios. SU(6)/sub W/ symmetry is maintained and extended via the notions of topological supersymmetry and universality. Finally, efforts to discover a perturbative basis for the topological expansion are described. This has led to the formulation of off-shell Feynman-like rules which provide a calculational scheme for the strong interaction components of the topological expansion once the zero-entropy connected parts are known. These rules are shown to imply a topological asymptotic freedom. Even though the nonlinear zero-entropy problem cannot itself be treated perturbatively, plausible general assumptions about zero-entropy amplitudes allow immediate qualitative inferences concerning physical hadrons. In particular, scenarios for mass splittings beyond the supersymmetric level are described
340 Waste Handling Facility interim safety basis
International Nuclear Information System (INIS)
Bendixsen, R.B.
1995-01-01
This document establishes the interim safety basis (ISB) for the 340 Waste Handling Facility (340 Facility). An ISB is a documented safety basis that provides a justification for the continued operation of the facility until an upgraded final safety analysis report is prepared that complies with US Department of Energy (DOE) Order 5480.23, Nuclear Safety Analysis Reports. The ISB for the 340 Facility documents the current design and operation of the facility. The 340 Facility ISB (ISB-003) is based on a facility walkdown and review of the design and operation of the facility, as described in the existing safety documentation. The safety documents reviewed, to develop ISB-003, include the following: OSD-SW-153-0001, Operating Specification Document for the 340 Waste Handling Facility (WHC 1990); OSR-SW-152-00003, Operating Limits for the 340 Waste Handling Facility (WHC 1989); SD-RE-SAP-013, Safety Analysis Report for Packaging, Railroad Liquid Waste Tank Cars (Mercado 1993); SD-WM-TM-001, Safety Assessment Document for the 340 Waste Handling Facility (Berneski 1994a); SD-WM-SEL-016, 340 Facility Safety Equipment List (Berneski 1992); and 340 Complex Fire Hazard Analysis, Draft (Hughes Assoc. Inc. 1994)
Spherical radial basis functions, theory and applications
Hubbert, Simon; Morton, Tanya M
2015-01-01
This book is the first to be devoted to the theory and applications of spherical (radial) basis functions (SBFs), which is rapidly emerging as one of the most promising techniques for solving problems where approximations are needed on the surface of a sphere. The aim of the book is to provide enough theoretical and practical details for the reader to be able to implement the SBF methods to solve real world problems. The authors stress the close connection between the theory of SBFs and that of the more well-known family of radial basis functions (RBFs), which are well-established tools for solving approximation theory problems on more general domains. The unique solvability of the SBF interpolation method for data fitting problems is established and an in-depth investigation of its accuracy is provided. Two chapters are devoted to partial differential equations (PDEs). One deals with the practical implementation of an SBF-based solution to an elliptic PDE and another which describes an SBF approach for solvi...
Fast radial basis functions for engineering applications
Biancolini, Marco Evangelos
2017-01-01
This book presents the first “How To” guide to the use of radial basis functions (RBF). It provides a clear vision of their potential, an overview of ready-for-use computational tools and precise guidelines to implement new engineering applications of RBF. Radial basis functions (RBF) are a mathematical tool mature enough for useful engineering applications. Their mathematical foundation is well established and the tool has proven to be effective in many fields, as the mathematical framework can be adapted in several ways. A candidate application can be faced considering the features of RBF: multidimensional space (including 2D and 3D), numerous radial functions available, global and compact support, interpolation/regression. This great flexibility makes RBF attractive – and their great potential has only been partially discovered. This is because of the difficulty in taking a first step toward RBF as they are not commonly part of engineers’ cultural background, but also due to the numerical complex...
Technical Basis for PNNL Beryllium Inventory
Energy Technology Data Exchange (ETDEWEB)
Johnson, Michelle Lynn
2014-07-09
The Department of Energy (DOE) issued Title 10 of the Code of Federal Regulations Part 850, “Chronic Beryllium Disease Prevention Program” (the Beryllium Rule) in 1999 and required full compliance by no later than January 7, 2002. The Beryllium Rule requires the development of a baseline beryllium inventory of the locations of beryllium operations and other locations of potential beryllium contamination at DOE facilities. The baseline beryllium inventory is also required to identify workers exposed or potentially exposed to beryllium at those locations. Prior to DOE issuing 10 CFR 850, Pacific Northwest Nuclear Laboratory (PNNL) had documented the beryllium characterization and worker exposure potential for multiple facilities in compliance with DOE’s 1997 Notice 440.1, “Interim Chronic Beryllium Disease.” After DOE’s issuance of 10 CFR 850, PNNL developed an implementation plan to be compliant by 2002. In 2014, an internal self-assessment (ITS #E-00748) of PNNL’s Chronic Beryllium Disease Prevention Program (CBDPP) identified several deficiencies. One deficiency is that the technical basis for establishing the baseline beryllium inventory when the Beryllium Rule was implemented was either not documented or not retrievable. In addition, the beryllium inventory itself had not been adequately documented and maintained since PNNL established its own CBDPP, separate from Hanford Site’s program. This document reconstructs PNNL’s baseline beryllium inventory as it would have existed when it achieved compliance with the Beryllium Rule in 2001 and provides the technical basis for the baseline beryllium inventory.
Xu, Zeshui
2014-01-01
This book provides the readers with a thorough and systematic introduction to hesitant fuzzy theory. It presents the most recent research results and advanced methods in the field. These includes: hesitant fuzzy aggregation techniques, hesitant fuzzy preference relations, hesitant fuzzy measures, hesitant fuzzy clustering algorithms and hesitant fuzzy multi-attribute decision making methods. Since its introduction by Torra and Narukawa in 2009, hesitant fuzzy sets have become more and more popular and have been used for a wide range of applications, from decision-making problems to cluster analysis, from medical diagnosis to personnel appraisal and information retrieval. This book offers a comprehensive report on the state-of-the-art in hesitant fuzzy sets theory and applications, aiming at becoming a reference guide for both researchers and practitioners in the area of fuzzy mathematics and other applied research fields (e.g. operations research, information science, management science and engineering) chara...
Frame scaling function sets and frame wavelet sets in Rd
International Nuclear Information System (INIS)
Liu Zhanwei; Hu Guoen; Wu Guochang
2009-01-01
In this paper, we classify frame wavelet sets and frame scaling function sets in higher dimensions. Firstly, we obtain a necessary condition for a set to be the frame wavelet sets. Then, we present a necessary and sufficient condition for a set to be a frame scaling function set. We give a property of frame scaling function sets, too. Some corresponding examples are given to prove our theory in each section.
Braithwaite, Jeffrey; Clay-Williams, Robyn; Vecellio, Elia; Marks, Danielle; Hooper, Tamara; Westbrook, Mary; Westbrook, Johanna; Blakely, Brette; Ludlow, Kristiana
2016-01-01
Objectives To examine the basis of multidisciplinary teamwork. In real-world healthcare settings, clinicians often cluster in profession-based tribal silos, form hierarchies and exhibit stereotypical behaviours. It is not clear whether these social structures are more a product of inherent characteristics of the individuals or groups comprising the professions, or attributable to a greater extent to workplace factors. Setting Controlled laboratory environment with well-appointed, quiet rooms ...
Compensation of temperature frequency pushing in microwave resonator-meters on the basis VCO
Directory of Open Access Journals (Sweden)
Drobakhin O. O.
2008-02-01
Full Text Available It is shown that the influence of temperature oscillations on the error of measurements of parameters in the case of the application of microwave resonator meters on the basis of a voltage-controlled oscillator (VCO can be minimized by software using a special algorithm of VCO frequency setting correction. An algorithm of VCO frequency setting correction for triangle control voltage is proposed.
A Scientific Basis for Climate Policy
International Nuclear Information System (INIS)
2007-08-01
The Scientific Council on Climate Issues has been commissioned by the Swedish Government to provide a scientific assessment as a basis for the work of the Climate Committee, the all-party committee for the review of climate policy. An important part of this task is to provide a basis and recommendations for Swedish climate policy targets at national, EU and international level. In the opening chapters, the Council looks at climate change, its reasons and its consequences for ecosystems and society. The Council then makes recommendations concerning Swedish climate policy targets at global, EU and national levels, aimed at averting dangerous impact on the climate. In the concluding chapters, the Council presents a number of possible measures and policy instruments, and outlines the likely costs involved if the goals are to be achieved. Taken as a whole, the document represents a comprehensive basis for policy decisions that consider what needs to be achieved to reduce the risks of climate impact and what is actually achievable, i.e. decisions involving trade-offs between economic benefits and costs. The Council considers: that the EU's GHG emissions compared to the 1990 level should be reduced by 30-40 % by 2020 and by 75-90 % by 2050 if the Union is to take its share of the global responsibility for achievement of the two-degree target; that Sweden's GHG emissions compared to the 1990 level should be reduced by 20-25 % by 2020 and by 70-85 % by 2050 if Sweden is to take its share of the global responsibility for achievement of the two-degree target; that a national emission target for Sweden should be formulated as a target with deductible emissions allowances, i.e., that assessment of target achievement is based on the amount of emission allowances allocated or auctioned by Sweden to activities covered by the EU emissions trading scheme rather than the actual volume of emissions from these activities. The Council has provided an overview of possible measures for
Setting Goals for Achievement in Physical Education Settings
Baghurst, Timothy; Tapps, Tyler; Kensinger, Weston
2015-01-01
Goal setting has been shown to improve student performance, motivation, and task completion in academic settings. Although goal setting is utilized by many education professionals to help students set realistic and proper goals, physical educators may not be using goal setting effectively. Without incorporating all three types of goals and…
14 CFR 152.315 - Reporting on accrual basis.
2010-01-01
...) AIRPORTS AIRPORT AID PROGRAM Accounting and Reporting Requirements § 152.315 Reporting on accrual basis. (a... 14 Aeronautics and Space 3 2010-01-01 2010-01-01 false Reporting on accrual basis. 152.315 Section... financial reports on an accrual basis. (b) If records are not maintained on an accrual basis by a sponsor or...
Localifecation of variable-basis topological systems | Solovyov ...
African Journals Online (AJOL)
The paper provides another approach to the notion of variable-basis topological system generalizing the fixed-basis concept of S. Vickers, considers functorial relationships between the categories of modified variable-basis topological systems and variable-basis fuzzy topological spaces in the sense of S.E. Rodabaugh ...
Configuration management after design basis reconstitution
International Nuclear Information System (INIS)
Purcell, J.J.; Livingston, B.R.
1991-01-01
Over the last few years, Fort Calhoun station (FCS) has implemented a number of programs to enhance plant operability and readiness. The design basis document (DBD) reconstitution project was the cornerstone of this effort. Vendor manual upgrade, operating procedures upgrade, plant equipment data-base verification, equipment labeling, and warehousing improvements were also implemented as part of this improvement program. With the completion of these programs, plant documentation was current to the baselines established by each program, and a configuration management program (CMP) was established to maintain this level of accuracy throughout the remaining life of FCS. Change control throughout the organization has been reviewed and upgraded to ensure that all changes are evaluated for impact to the design bases
The scientific basis for patient blood management.
Murphy, M F; Goodnough, L T
2015-08-01
Patient blood management is an increasingly used term to describe an evidence-based, multidisciplinary approach to optimising the care of patients who might need transfusion. It encompasses measures to avoid transfusion such as anaemia management without transfusion, cell salvage and the use of anti-fibrinolytic drugs to reduce bleeding as well as restrictive transfusion. It ensures that patients receive the optimal treatment, and that avoidable, inappropriate use of blood and blood components is reduced. This paper provides an overview of the scientific basis for patient blood management with a focus on the increasing evidence for restrictive rather than liberal transfusion practice and the use of electronic blood ordering and decision support to facilitate its implementation. Copyright © 2015 Elsevier Masson SAS. All rights reserved.
Radioactive Waste Management BasisSept 2001
International Nuclear Information System (INIS)
Goodwin, S.S.
2011-01-01
This Radioactive Waste Management Basis (RWMB) documents radioactive waste management practices adopted at Lawrence Livermore National Laboratory (LLNL) pursuant to Department of Energy (DOE) Order 435.1, Radioactive Waste Management. The purpose of this RWMB is to describe the systematic approach for planning, executing, and evaluating the management of radioactive waste at LLNL. The implementation of this document will ensure that waste management activities at LLNL are conducted in compliance with the requirements of DOE Order 435.1, Radioactive Waste Management, and the Implementation Guide for DOE manual 435.1-1, Radioactive Waste Management Manual. Technical justification is provided where methods for meeeting the requirements of DOE Order 435.1 deviate from the DOE Manual 435.1-1 and Implementation Guide.
The inherited basis of human radiosensitivity
Energy Technology Data Exchange (ETDEWEB)
Gatti, R.A. [Univ. of California, School of Medicine, Los Angeles, CA (United States). Experimental Pathology
2001-11-01
Certain individuals cannot tolerate 'conventional' doses of radiation therapy. This is known to be true of patients with ataxia-telangiectasia and ligase IV deficiency. Although in vitro testing may not correlate completely with clinical radiosensitivity, fibroblasts and lymphoblasts from patients with both of these disorders have been clearly shown to be radiosensitive. Using a colony survival assay (CSA) to test lymphoblastoid cells after irradiation with 1 Gy, a variety of other genetic disorders have been identified as strong candidates for clinical radiosensitivity, such as Nijmegen breakage syndrome, Mre11 deficiency, and Fanconi's anemia. These data are presented and considered as a starting-point for the inherited basis of human radiosensitivity.
Prototype Hanford Surface Barrier: Design basis document
International Nuclear Information System (INIS)
Myers, D.R.; Duranceau, D.A.
1994-11-01
The Hanford Site Surface Barrier Development Program (BDP) was organized in 1985 to develop the technology needed to provide a long-term surface barrier capability for the Hanford Site and other arid sites. This document provides the basis of the prototype barrier. Engineers and scientists have momentarily frozen evolving barrier designs and incorporated the latest findings from BDP tasks. The design and construction of the prototype barrier has required that all of the various components of the barrier be brought together into an integrated system. This integration is particularly important because some of the components of the protective barreir have been developed independently of other barreir components. This document serves as the baseline by which future modifications or other barrier designs can be compared. Also, this document contains the minutes of meeting convened during the definitive design process in which critical decisions affecting the prototype barrier's design were made and the construction drawings
Scoliosis angle. Conceptual basis and proposed definition
Energy Technology Data Exchange (ETDEWEB)
Marklund, T [Linkoepings Hoegskola (Sweden)
1978-01-01
The most commonly used methods of assessing the scoliotic deviation measure angles that are not clearly defined in relation to the anatomy of the patient. In order to give an anatomic basis for such measurements it is proposed to define the scoliotic deviation as the deviation the vertebral column makes with the sagittal plane. Both the Cobb and the Ferguson angles may be based on this definition. The present methods of measurement are then attempts to measure these angles. If the plane of these angles is parallel to the film, the measurement will be correct. Errors in the measurements may be incurred by the projection. A hypothetical projection, called a 'rectified orthogonal projection', is presented, which correctly represents all scoliotic angles in accordance with these principles. It can be constructed in practice with the aid of a computer and by performing measurements on two projections of the vertebral column; a scoliotic curve can be represented independent of the kyphosis and lordosis.
International Nuclear Information System (INIS)
Shimada, M.; Campbell, D.J.; Wakatani, M.; Ninomiya, H.; Ivanov, N.V.; Mukhovatov, V.
2001-01-01
This paper reviews Physics R and D results obtained since the publication of the ITER Physics Basis document. The heating power required for the LH transition has been re-assessed, including recent results from C-Mod and JT-60U and it has been found that the predicted power is a factor of two lower than the previous projection. For predicting ITER-FEAT performance, a conservative scaling IPB98(y,2) has been adopted for the energy confinement, producing confinement times ∼20% lower than those derived from the IPB98(y,1) law. While energy confinement degradation at high density remains a serious issue, recent experiments suggest that good confinement is achievable in ITER at n/n G ∼0.85 with high triangularity. The estimated runaway electron energy has been reduced to ∼20MJ, since recent experiments show that runaway electrons disappear for q 95 leq2. (author)
The Metabolic Basis of Kidney Cancer
Linehan, W. Marston; Ricketts, Christopher J.
2012-01-01
Kidney cancer is not a single disease; it is made up of a number of different types of cancer that occur in the kidney. Each of these different types of kidney cancer can have a different histology, have a different clinical course, can respond differently to therapy and is caused by a different gene. Kidney cancer is essentially a metabolic disease; each of the known genes for kidney cancer, VHL, MET, FLCN, TSC1, TSC2, TFE3, TFEB, MITF, fumarate hydratase (FH), succinate dehydrogenase B (SDHB), succinate dehydrogenase D (SDHD), and PTEN genes is involved in the cells ability to sense oxygen, iron, nutrients or energy. Understanding the metabolic basis of kidney cancer will hopefully provide the foundation for the development of effective forms of therapy for this disease. PMID:22705279
Biochemical Basis of Sestrin Physiological Activities
Energy Technology Data Exchange (ETDEWEB)
Ho, Allison; Cho, Chun-Seok; Namkoong, Sim; Cho, Uhn-Soo; Lee, Jun Hee (Michigan)
2016-05-10
Excessive accumulation of reactive oxygen species (ROS) and chronic activation of mechanistic target of rapamycin (mTOR) complex 1 (mTORC1) are well-characterized promoters of aging and age-associated degenerative pathologies. Sestrins, a family of highly conserved stress-inducible proteins, are important negative regulators of both ROS and mTORC1 signaling pathways; however, the mechanistic basis of how Sestrins suppress these pathways remains elusive. In the past couple of years, breakthrough discoveries about Sestrin signaling and its molecular nature have markedly increased our biochemical understanding of Sestrin function. These discoveries have also uncovered new potential therapeutic strategies that may eventually enable us to attenuate aging and age-associated diseases.
Corporate Finance: its organization and epistemological basis
Directory of Open Access Journals (Sweden)
Luiz Henrique Herling
2014-08-01
Full Text Available This study aims to show how they are organized studies in financial management and what is the paradigm that support the theories presented until today, contextualizing how financial management is organized within the science of Directors in historical and evolutionary terms . Based on the decisions of the financial manager of investment , financing and operations , the study seeks to show that the philosophical basis that supports the theories developed . Yet for better understanding separates financial management in personal finance , financial markets and corporate finance , the latter being the main focus of the study . In the literature we can divide and stratify studies in corporate finance for a better understanding . By analyzing under an evolutionary approach notes a growing chains in other studies in finance , such as public finance, behavioral finance and here called green finance.
Technical basis document for internal dosimetry
Hickman, D P
1991-01-01
This document provides the technical basis for the Chem-Nuclear Geotech (Geotech) internal dosimetry program. Geotech policy describes the intentions of the company in complying with radiation protection standards and the as low as reasonably achievable (ALARA) program. It uses this policy and applicable protection standards to derive acceptable methods and levels of bioassay to assure compliance. The models and computational methods used are described in detail within this document. FR-om these models, dose- conversion factors and derived limits are computed. These computations are then verified using existing documentation and verification information or by demonstration of the calculations used to obtain the dose-conversion factors and derived limits. Recommendations for methods of optimizing the internal dosimetry program to provide effective monitoring and dose assessment for workers are provided in the last section of this document. This document is intended to be used in establishing an accredited dosi...
Nuclear energy - basis for hydrogen economy
International Nuclear Information System (INIS)
Gyoshev, G.
2004-01-01
The development of human civilization in general as well as that of every country in particular is in direct relation to the assurance of a cost effective energy balance encompassing all industrial spheres and everyday activities. Unfortunately, the uncontrolled utilization of Earth's energy resources is already causing irreversible damage to various components of the eco-system of the Earth. Nuclear energy used for electricity and hydrogen production has the biggest technological potential for solving of the main energy outstanding issues of the new century: increasing of energy dependence; global warming. Because of good market position the political basis is assured for fast development of new generation nuclear reactors and fuel cycles which can satisfy vigorously increasing needs of affordable and clean energy. Political conditions are created for adequate participation of nuclear energy in the future global energy mix. They must give chance to the nuclear industry to take adequate part in the new energy generation capacity.(author)
Mentoring as the basis for social business
Directory of Open Access Journals (Sweden)
Artcer Tatiana
2016-01-01
Full Text Available In this article the concept of mentoring as a basis for social business is considered. Besides, the ways of increase of efficiency of labor use through the institute of mentoring of young workers are considered by elderly people. Features of employment, work and dismissal of aging employees are also considered. Possibilities of application of mentoring, attraction of experience of pensioners taking into account the high level of their qualification are reflected. Tasks which the institute of mentoring will help to solve are formulated. The article examines the possibility of using mentoring and engaging retired employees with their experience, a high level of their education and professional qualification in the training of young inexperienced workers. Mentoring is presented as an element of social entrepreneurship.
Physiological Basis for Prompt Health Effects
International Nuclear Information System (INIS)
VINCENT, Andrew
2006-01-01
As input to design considerations precluding worker radiological exposure that could lead to an acute health effect from a postulated accident condition, an assessment of the short term health effects was performed. To assure that the impact of the accident scenario on the individual is appropriately considered, both external and internal exposures are included in the evaluation. The focus of this evaluation was to develop a quantitative basis from which to consider the level of exposure postulated in an accident that could lead to a defined physiological impact for short term health effects. This paper does not assess latent health effects of radiological exposure associated with normal operations or emergency response guidelines as these are clearly articulated in existing regulations and ICRP documents. The intent of this paper is to facilitate a dialogue on the appropriate meaning of currently undefined terms such as ''significant'' exposure and ''high-hazard material'' in DSA development
NUUK BASIC: The BioBasis programme
DEFF Research Database (Denmark)
Bay, Christian; Nymand, Josephine; Aastrup, Peter
2013-01-01
The 2011 season was the fourth full season for the BioBasis monitoring programme. Generally, there is a high consistency in data collected during the four years indicating that the data and the procedures used are reliable and sound. A preliminary review of data related to fl owering and plant...... in the beginning of the growing season presumably due to the late snow melt. Generally, all plots functioned as sinks for atmospheric CO2 in August and September, whereas fl uxes were close to zero in June, July and October. Similar to earlier years NEE (Net Ecosystem Exchange) is more negative in C-plots (control...... of gross primary production were generally observed in C-plots, while especially S-plots showed lower GPP (Gross Primary Production) rates compared with other treatments. In general, there are huge variations in the number of trapped arthropod specimen within all taxonomical groups both within the season...
Minimization of Basis Risk in Parametric Earthquake Cat Bonds
Franco, G.
2009-12-01
A catastrophe -cat- bond is an instrument used by insurance and reinsurance companies, by governments or by groups of nations to cede catastrophic risk to the financial markets, which are capable of supplying cover for highly destructive events, surpassing the typical capacity of traditional reinsurance contracts. Parametric cat bonds, a specific type of cat bonds, use trigger mechanisms or indices that depend on physical event parameters published by respected third parties in order to determine whether a part or the entire bond principal is to be paid for a certain event. First generation cat bonds, or cat-in-a-box bonds, display a trigger mechanism that consists of a set of geographic zones in which certain conditions need to be met by an earthquake’s magnitude and depth in order to trigger payment of the bond principal. Second generation cat bonds use an index formulation that typically consists of a sum of products of a set of weights by a polynomial function of the ground motion variables reported by a geographically distributed seismic network. These instruments are especially appealing to developing countries with incipient insurance industries wishing to cede catastrophic losses to the financial markets because the payment trigger mechanism is transparent and does not involve the parties ceding or accepting the risk, significantly reducing moral hazard. In order to be successful in the market, however, parametric cat bonds have typically been required to specify relatively simple trigger conditions. The consequence of such simplifications is the increase of basis risk. This risk represents the possibility that the trigger mechanism fails to accurately capture the actual losses of a catastrophic event, namely that it does not trigger for a highly destructive event or vice versa, that a payment of the bond principal is caused by an event that produced insignificant losses. The first case disfavors the sponsor who was seeking cover for its losses while the
Safeguards agreements - Their legal and conceptual basis
International Nuclear Information System (INIS)
Sanders, B.; Rainer, R.H.
1977-01-01
The application of Agency safeguards requires treaty arrangements (Safeguards Agreements) between the State or States concerned and the Agency. The authority for the Agency to conclude such agreements and to implement them is provided for in the Agency's Statute. On the basis of the statutory provisions safeguards principles and procedures have been elaborated. These have been laid down in: The Agency's Safeguards System 1965, extended in 1966 and 1968; and the basis for negotiating safeguards agreements with NNWS pursuant to NPT. The verification of the undertaking by the State concerned not to use items subject to safeguards for purposes contrary to the terms of the agreement is ensured through the application of various safeguards measures. Containment and surveillance measures are expected to play an increasingly important role. One of the specific features of NPT Safeguards Agreements is the establishment of national systems of accounting and control of nuclear material. The majority of the agreements concluded under the non-NPT safeguards agreements implement obligations undertaken under co-operation agreements between States for peaceful uses of nuclear energy. These agreements naturally reflect approaches adopted by the parties, in particular regarding the circumstances under which safeguards should be applied. Thus, the concepts used in the non-NPT safeguards agreements and the Safeguards System document, which is incorporated in these agreements by reference, are in continuous evolution. The Agency's Safeguards System document (INFCIRC/66/Rev.2) continues to be supplemented in practical application and through explicit decision by the Board. The non-NPT safeguards agreements contain, besides technical safeguards provisions from this document, and further provision for notification, inventories and financial matters, legal and political provisions such as sanctions in the case of non-compliance, and privileges and immunities. The paper discusses the
DEFF Research Database (Denmark)
Flesch, Benjamin; Hussain, Abid; Vatrapu, Ravi
2015-01-01
-edge open source visual analytics libraries from D3.js and creation of new visualizations (ac-tor mobility across time, conversational comets etc). Evaluation of the dashboard consisting of technical testing, usability testing, and domain-specific testing with CSR students and yielded positive results.......This paper presents a state-of-the art visual analytics dash-board, Social Set Visualizer (SoSeVi), of approximately 90 million Facebook actions from 11 different companies that have been mentioned in the traditional media in relation to garment factory accidents in Bangladesh. The enterprise...
DEFF Research Database (Denmark)
Vatrapu, Ravi; Hussain, Abid; Buus Lassen, Niels
2015-01-01
of Facebook or Twitter data. However, there exist no other holistic computational social science approach beyond the relational sociology and graph theory of SNA. To address this limitation, this paper presents an alternative holistic approach to Big Social Data analytics called Social Set Analysis (SSA......This paper argues that the basic premise of Social Network Analysis (SNA) -- namely that social reality is constituted by dyadic relations and that social interactions are determined by structural properties of networks-- is neither necessary nor sufficient, for Big Social Data analytics...
Hartfiel, Darald J
1998-01-01
In this study extending classical Markov chain theory to handle fluctuating transition matrices, the author develops a theory of Markov set-chains and provides numerous examples showing how that theory can be applied. Chapters are concluded with a discussion of related research. Readers who can benefit from this monograph are those interested in, or involved with, systems whose data is imprecise or that fluctuate with time. A background equivalent to a course in linear algebra and one in probability theory should be sufficient.
Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis
Schäfer, Tobias; Ramberger, Benjamin; Kresse, Georg
2017-03-01
We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order Møller-Plesset (MP2) perturbation theory. In contrast to previous approximation-free MP2 codes, our implementation possesses a quartic scaling, O ( N 4 ) , with respect to the system size N and offers an almost ideal parallelization efficiency. The general issue that the correlation energy converges slowly with the number of basis functions is eased by an internal basis set extrapolation. The key concept to reduce the scaling is to eliminate all summations over virtual orbitals which can be elegantly achieved in the Laplace transformed MP2 formulation using plane wave basis sets and fast Fourier transforms. Analogously, this approach could allow us to calculate second order screened exchange as well as particle-hole ladder diagrams with a similar low complexity. Hence, the presented method can be considered as a step towards systematically improved correlation energies.
Method of applying single higher order polynomial basis function over multiple domains
CSIR Research Space (South Africa)
Lysko, AA
2010-03-01
Full Text Available A novel method has been devised where one set of higher order polynomial-based basis functions can be applied over several wire segments, thus permitting to decouple the number of unknowns from the number of segments, and so from the geometrical...
34 CFR 75.232 - The cost analysis; basis for grant amount.
2010-07-01
... Secretary sets the amount of a new grant, the Secretary does a cost analysis of the project. The Secretary... objectives of the project with reasonable efficiency and economy under the budget in the application... 34 Education 1 2010-07-01 2010-07-01 false The cost analysis; basis for grant amount. 75.232...
International Nuclear Information System (INIS)
Volkov, N.G.; Kryanev, A.V.
1984-01-01
Technique for obtaining estimations of neutron-physical characteristics of nuclides on the basis of stable estimation methods is set forth. The technique presupposes correction of incorrectly determined errors of measurements and disclosure of systematic errors with their succeeding accountancy. A system of orthogonal polynomials is used as approximating functional dependence. The technique is also generalized at the presence of correlation between measurements
Basis for limiting exposure to ionizing radiation
International Nuclear Information System (INIS)
Bush, W.R.
1979-07-01
In view of the uncertainty about the size of the risk from radiation, it is assumed that all doses are potentially harmful with the probability of harm proportional to the dose, without threshold. Canada participates in the work of UNSCEAR, and the Canadian Atomic Energy Control Board follows the recommendations of the International Commission on Radiological Protection in setting its dose limits, encouraging the application of the ALARA (as low as reasonably achievable) concept through its licensing and compliance activities
Extended differential geometry as a basis for physical field theory
International Nuclear Information System (INIS)
Bruce, M.H.
1984-01-01
An extension of Riemann differential geometry is considered as a broadened uniform basis for physical field theory. The requirements for such a theory are set and interpreted as a generalized Ricci calculus capable of supporting certain physical affine motions and metric constraints. Both tensor and spinor languages are considered and a variational calculus is formulated within the geometry. The dominant emergent feature is the replacement of ordinary derivatives by generalized differential operators involving the usual Christoffel symbols as well as more general connection parameters. Then the Euler-Lagrange equations with constraints may be regarded as a general differential geometry and an action principle is formulated to give equations of motion in terms of generalized momentum operations. A cononical momentum tensor is employed which yields, by a generalized boundary variations of the action a set of conservation laws. The formulation is then applied to such diverse topics as the generalizing of the Dirac equation, the Lorentz and radiation terms for a charged particle, the relativistic rotator, and considerations on a geometric origin for the the Einstein energy density tensor
Data Requirements and the Basis for Designing Health Information Kiosks.
Afzali, Mina; Ahmadi, Maryam; Mahmoudvand, Zahra
2017-09-01
Health kiosks are an innovative and cost-effective solution that organizations can easily implement to help educate people. To determine the data requirements and basis for designing health information kiosks as a new technology to maintain the health of society. By reviewing the literature, a list of information requirements was provided in 4 sections (demographic information, general information, diagnostic information and medical history), and questions related to the objectives, data elements, stakeholders, requirements, infrastructures and the applications of health information kiosks were provided. In order to determine the content validity of the designed set, the opinions of 2 physicians and 2 specialists in medical informatics were obtained. The test-retest method was used to measure its reliability. Data were analyzed using SPSS software. In the proposed model for Iran, 170 data elements in 6 sections were presented for experts' opinion, which ultimately, on 106 elements, a collective agreement was reached. To provide a model of health information kiosk, creating a standard data set is a critical point. According to a survey conducted on the various literature review studies related to the health information kiosk, the most important components of a health information kiosk include six categories; information needs, data elements, applications, stakeholders, requirements and infrastructure of health information kiosks that need to be considered when designing a health information kiosk.
The neural basis of task switching changes with skill acquisition
Directory of Open Access Journals (Sweden)
Koji eJimura
2014-05-01
Full Text Available Learning novel skills involves reorganization and optimization of cognitive processing involving a broad network of brain regions. Previous work has shown asymmetric costs of switching to a well-trained task versus a poorly-trained task, but the neural basis of these differential switch costs is unclear. The current study examined the neural signature of task switching in the context of acquisition of new skill. Human participants alternated randomly between a novel visual task (mirror-reversed word reading and a highly practiced one (plain word reading, allowing the isolation of task switching and skill set maintenance. Two scan sessions were separated by two weeks, with behavioral training on the mirror reading task in between the two sessions. Broad cortical regions, including bilateral prefrontal, parietal, and extrastriate cortices, showed decreased activity associated with learning of the mirror reading skill. In contrast, learning to switch to the novel skill was associated with decreased activity in a focal subcortical region in the dorsal striatum. Switching to the highly practiced task was associated with a non-overlapping set of regions, suggesting substantial differences in the neural substrates of switching as a function of task skill. Searchlight multivariate pattern analysis also revealed that learning was associated with decreased pattern information for mirror versus plain reading tasks in fronto-parietal regions. Inferior frontal junction and posterior parietal cortex showed a joint effect of univariate activation and pattern information. These results suggest distinct learning mechanisms task performance and executive control as a function of learning.
A complete basis for a perturbation expansion of the general N-body problem
International Nuclear Information System (INIS)
Laing, W Blake; Kelle, David W; Dunn, Martin; Watson, Deborah K
2009-01-01
We discuss a basis set developed to calculate perturbation coefficients in an expansion of the general N-body problem. This basis has two advantages. First, the basis is complete order-by-order for the perturbation series. Second, the number of independent basis tensors spanning the space for a given order does not scale with N, the number of particles, despite the generality of the problem. At first order, the number of basis tensors is 25 for all N, i.e. the problem scales as N 0 , although one would initially expect an N 6 scaling at first order. The perturbation series is expanded in inverse powers of the spatial dimension. This results in a maximally symmetric configuration at lowest order which has a point group isomorphic with the symmetric group, S N . The resulting perturbation series is order-by-order invariant under the N! operations of the S N point group which is responsible for the slower than exponential growth of the basis. In this paper, we demonstrate the completeness of the basis and perform the first test of this formalism through first order by comparing to an exactly solvable fully interacting problem of N particles with a two-body harmonic interaction potential
Analysis of successive data sets
Spreeuwers, Lieuwe Jan; Breeuwer, Marcel; Haselhoff, Eltjo Hans
2008-01-01
The invention relates to the analysis of successive data sets. A local intensity variation is formed from such successive data sets, that is, from data values in successive data sets at corresponding positions in each of the data sets. A region of interest is localized in the individual data sets on
Analysis of successive data sets
Spreeuwers, Lieuwe Jan; Breeuwer, Marcel; Haselhoff, Eltjo Hans
2002-01-01
The invention relates to the analysis of successive data sets. A local intensity variation is formed from such successive data sets, that is, from data values in successive data sets at corresponding positions in each of the data sets. A region of interest is localized in the individual data sets on
Safeguards agreements - their legal and conceptual basis
International Nuclear Information System (INIS)
Sanders, B.; Rainer, R.
1977-01-01
The application of Agency safeguards requires treaty arrangements (''Safeguards Agreements'') between the State or States concerned and the Agency. The authority for the Agency to conclude such agreements and to implement them is provided for in the Agency's Statute (Articles II, III A.5 and XII). On the basis of the statutory provisions safeguards principles and procedures have been elaborated. These have been laid down in: (a) The Agency's Safeguards System 1965, extended in 1966 and 1968 (INFCIRC/66/Rev.2); and (b) The basis for negotiating safeguards agreements with NNWS pursuant to NPT (INFCIRC/153). The verification of the undertaking by the State concerned not to use items subject to safeguards for purposes contrary to the terms of the agreement is verified through the application of various safeguards measures (design review, records, reports and inspection). Containment and surveillance measures are expected to play an increasingly important role. NPT Safeguards Agreements foresee as one of their specific features the establishment of national systems of accounting and control of nuclear material. The majority of the agreements concluded under document INFCIRC/66/Rev.2 - i.e. the non-NPT safeguards agreements - implement obligations undertaken under co-operation agreements between States for peaceful uses of nuclear energy. These agreements naturally reflect approaches adopted by the parties, in particular as to the circumstances under which safeguards should be applied. Thus, the concepts used in the non-NPT safeguards agreements and the safeguards system of document INFCIRC/66/Rev.2 which is incorporated in these agreements by reference are in continuous evolution. Document INFCIRC/66/Rev.2 continues to be supplemented in practical application and through explicit decision by the Board. The non-NPT safeguards agreements contain, besides technical safeguards provisions from document INFCIRC/66/Rev.2, and further provision for notification, inventories
Scientific basis for nuclear waste management
International Nuclear Information System (INIS)
Topp, S.V.
1982-01-01
This volume contains the proceedings of the fourth International Symposium on the Scientific Basis for Nuclear Waste Management, held in Boston, Massachusetts, on November 16-19, 1981, as part of the Annual Meeting of the Materials Research Society. The purpose of this Symposium was to provide an interdisciplinary forum for the discussion of scientific research dealing with all levels and types of radioactive wastes and their management. These symposia have been held annually since 1978. The proceedings of the first three meetings were published as Volumes 1, 2, and 3 in a series. With this, the fourth meeting, the volume numbering system is changed to coincide with the system used to number Materials Research Society Annual Meeting Proceedings. The reports presented here give the results of research and development activities from a large number of universities, government laboratories and private industry in nine countries. The 92 papers published in these proceedings have been divided into 92 chapters. These encompass various aspects of high-level and non-high-level radioactive waste management ranging from repository characterization and waste form production to product and performance assessment. All of the papers have been abstracted and indexed for the data base
Defining meridians: a modern basis of understanding.
Longhurst, John C
2010-06-01
Acupuncture, one of the primary methods of treatment in traditional Oriental medicine, is based on a system of meridians. Along the meridians lie acupuncture points or acupoints, which are stimulated by needling, pressure or heat to resolve a clinical problem. A number of methods have been used to identify meridians and to explain them anatomically. Thus, tendinomuscular structures, primo-vessels (Bonghan ducts), regions of increased temperature and low skin resistance have been suggested to represent meridians or as methods to identify them. However, none of these methods have met the criteria for a meridian, an entity that, when stimulated by acupuncture can result in clinical improvement. More recently, modern physiologists have put forward the "neural hypothesis" stating that the clinical influence of acupuncture is transmitted primarily through stimulation of sensory nerves that provide signals to the brain, which processes this information and then causes clinical changes associated with treatment. Although additional research is warranted to investigate the role of some of the structures identified, it seems clear that the peripheral and central nervous system can now be considered to be the most rational basis for defining meridians. The meridian maps and associated acupoints located along them are best viewed as road maps that can guide practitioners towards applying acupuncture to achieve optimal clinical results. Copyright 2010 Korean Pharmacopuncture Institute. Published by .. All rights reserved.
Framing effects: behavioral dynamics and neural basis.
Zheng, Hongming; Wang, X T; Zhu, Liqi
2010-09-01
This study examined the neural basis of framing effects using life-death decision problems framed either positively in terms of lives saved or negatively in terms of lives lost in large group and small group contexts. Using functional MRI we found differential brain activations to the verbal and social cues embedded in the choice problems. In large group contexts, framing effects were significant where participants were more risk seeking under the negative (loss) framing than under the positive (gain) framing. This behavioral difference in risk preference was mainly regulated by the activation in the right inferior frontal gyrus, including the homologue of the Broca's area. In contrast, framing effects diminished in small group contexts while the insula and parietal lobe in the right hemisphere were distinctively activated, suggesting an important role of emotion in switching choice preference from an indecisive mode to a more consistent risk-taking inclination, governed by a kith-and-kin decision rationality. Copyright 2010 Elsevier Ltd. All rights reserved.
The molecular basis of lactose intolerance.
Campbell, Anthony K; Waud, Jonathan P; Matthews, Stephanie B
2009-01-01
A staggering 4000 million people cannot digest lactose, the sugar in milk, properly. All mammals, apart from white Northern Europeans and few tribes in Africa and Asia, lose most of their lactase, the enzyme that cleaves lactose into galactose and glucose, after weaning. Lactose intolerance causes gut and a range of systemic symptoms, though the threshold to lactose varies considerably between ethnic groups and individuals within a group. The molecular basis of inherited hypolactasia has yet to be identified, though two polymorphisms in the introns of a helicase upstream from the lactase gene correlate closely with hypolactasia, and thus lactose intolerance. The symptoms of lactose intolerance are caused by gases and toxins produced by anaerobic bacteria in the large intestine. Bacterial toxins may play a key role in several other diseases, such as diabetes, rheumatoid arthritis, multiple sclerosis and some cancers. The problem of lactose intolerance has been exacerbated because of the addition of products containing lactose to various foods and drinks without being on the label. Lactose intolerance fits exactly the illness that Charles Darwin suffered from for over 40 years, and yet was never diagnosed. Darwin missed something else--the key to our own evolution--the Rubicon some 300 million years ago that produced lactose and lactase in sufficient amounts to be susceptible to natural selection.
Design basis II: Design for events
International Nuclear Information System (INIS)
Frisch, W.
1982-01-01
In a lecture of this title, it could be expected that all events which are a basis for system and component design are described. According to the title of the Course 'Instrumentation and Control of Nuclear Power Plants' emphasis is put on events originating within the plant (no consideration of external events such as air plane crash or earth-quake). The lecture is divided into the two parts 'Transients' and 'Loss of coolant accidents (LOCAs)'. Due to the complex interaction between systems and components during transients, the first part is the main part of the lecture, while the second part (LOCAs) is only a very brief description of emergency core cooling system functions and the typical course of a large and small LOCA event. The first part on anticipated transients with intact primary coolant system boundary (non-LOCA-transients) covers several aspects of the analysis, such as classification, brief system description, transient description, analysis of anticipated transients without scram (ATWS) and analytical methods. Due to the time restriction necessary within the course, only a small section of the entire area can be presented in this paper. (orig.)
Metabolic syndrome: clinical concept and molecular basis.
Funahashi, Tohru; Matsuzawa, Yuji
2007-01-01
The metabolic syndrome is a cluster of insulin resistance, elevated blood pressure, and atherogenic dyslipidemia and is a common basis of cardiovascular diseases (CVD). Although the precise mechanism remains to be elucidated, a practical definition is needed. A worldwide definition that considers increased waist circumference as an essential component has been settled. Visceral fat locates upstream of the liver. Free fatty acids and glycerol derived from visceral fat reach the liver and stimulate lipoprotein synthesis and gluconeogenesis, respectively. The adipose tissue produces a variety of bioactive substances conceptualized as 'adipocytokines'. Overproduction of plasminogen activator inhibitor-1 and tumor necrosis factor- seems to relate to the thrombotic and inflammatory tendency. On the other hand, adiponectin, which has antiatherogenic and antidiabetic activities, is reduced in subjects with metabolic syndrome. In Japan, the waist circumference criterion based on visceral fat accumulation has been adopted. The concept of this syndrome has been widely publicized, and health promotion programs based on the concept have commenced in various areas of the country. Such 'Adipo-Do-It' movement is an incentive to encourage physical exercise to reduce visceral fat and is a big challenge to prevent life-style-related diseases and CVD.
The neural basis of monitoring goal progress
Directory of Open Access Journals (Sweden)
Yael eBenn
2014-09-01
Full Text Available The neural basis of progress monitoring has received relatively little attention compared to other sub-processes that are involved in goal directed behavior such as motor control and response inhibition. Studies of error-monitoring have identified the dorsal anterior cingulate cortex (dACC as a structure that is sensitive to conflict detection, and triggers corrective action. However, monitoring goal progress involves monitoring correct as well as erroneous events over a period of time. In the present research, 20 healthy participants underwent fMRI while playing a game that involved monitoring progress towards either a numerical or a visuo-spatial target. The findings confirmed the role of the dACC in detecting situations in which the current state may conflict with the desired state, but also revealed activations in the frontal and parietal regions, pointing to the involvement of processes such as attention and working memory in monitoring progress over time. In addition, activation of the cuneus was associated with monitoring progress towards a specific target presented in the visual modality. This is the first time that activation in this region has been linked to higher-order processing of goal-relevant information, rather than low-level anticipation of visual stimuli. Taken together, these findings identify the neural substrates involved in monitoring progress over time, and how these extend beyond activations observed in conflict and error monitoring.
Overview of physics basis for ITER
International Nuclear Information System (INIS)
Mukhovatov, V; Shimada, M; Chudnovskiy, A N; Costley, A E; Gribov, Y; Federici, G; Kardaun, O; Kukushkin, A S; Polevoi, A; Pustovitov, V D; Shimomura, Y; Sugie, T; Sugihara, M; Vayakis, G
2003-01-01
ITER will be the first magnetic confinement device with burning DT plasma and fusion power of about 0.5 GW. Parameters of ITER plasma have been predicted using methodologies summarized in the ITER Physics Basis (1999 Nucl. Fusion 39 2175). During the past few years, new results have been obtained that substantiate confidence in achieving Q>=10 in ITER with inductive H-mode operation. These include achievement of a good H-mode confinement near the Greenwald density at high triangularity of the plasma cross section; improvements in theory-based confinement projections for the core plasma, even though further studies are needed for understanding the transport near the plasma edge; improvement in helium ash removal due to the elastic collisions of He atoms with D/T ions in the divertor predicted by modelling; demonstration of feedback control of neoclassical tearing modes and resultant improvement in the achievable beta values; better understanding of edge localized mode (ELM) physics and development of ELM mitigation techniques; and demonstration of mitigation of plasma disruptions. ITER will have a flexibility to operate also in steady-state and intermediate (hybrid) regimes. The 'advanced tokamak' regimes with weak or negative central magnetic shear and internal transport barriers are considered as potential scenarios for steady-state operation. The paper concentrates on inductively driven plasma performance and discusses requirements for steady-state operation in ITER
The neural basis of the imitation drive.
Hanawa, Sugiko; Sugiura, Motoaki; Nozawa, Takayuki; Kotozaki, Yuka; Yomogida, Yukihito; Ihara, Mizuki; Akimoto, Yoritaka; Thyreau, Benjamin; Izumi, Shinichi; Kawashima, Ryuta
2016-01-01
Spontaneous imitation is assumed to underlie the acquisition of important skills by infants, including language and social interaction. In this study, functional magnetic resonance imaging (fMRI) was used to examine the neural basis of 'spontaneously' driven imitation, which has not yet been fully investigated. Healthy participants were presented with movie clips of meaningless bimanual actions and instructed to observe and imitate them during an fMRI scan. The participants were subsequently shown the movie clips again and asked to evaluate the strength of their 'urge to imitate' (Urge) for each action. We searched for cortical areas where the degree of activation positively correlated with Urge scores; significant positive correlations were observed in the right supplementary motor area (SMA) and bilateral midcingulate cortex (MCC) under the imitation condition. These areas were not explained by explicit reasons for imitation or the kinematic characteristics of the actions. Previous studies performed in monkeys and humans have implicated the SMA and MCC/caudal cingulate zone in voluntary actions. This study also confirmed the functional connectivity between Urge and imitation performance using a psychophysiological interaction analysis. Thus, our findings reveal the critical neural components that underlie spontaneous imitation and provide possible reasons why infants imitate spontaneously. © The Author (2015). Published by Oxford University Press.
The basis for the strengthening of safeguards
International Nuclear Information System (INIS)
Goldschmidt, P.
1999-01-01
For the past 30 years, the International Atomic Energy Agency's safeguards system has contributed to the international non-proliferation regime, by providing, inter alia, assurances regarding the peaceful uses of declared nuclear material. However, the discovery of a clandestine nuclear weapons programme in Iraq in 1991 drew world-wide attention to the need to strengthen the system to address the absence of undeclared nuclear material and activities. Efforts to strengthen the IAEA's safeguards system began in 1991 and culminated in 1997 when the IAEA's Board of Governors approved a Model Protocol Additional to IAEA Safeguards Agreements which greatly expands the legal basis and scope of IAEA safeguards. Within this strengthened system it is expected that the IAEA be able to provide assurance not only of the absence of diversion of declared nuclear material but also on the absence of undeclared nuclear material and activities. This is to be done within a safeguards system that uses an optimal combination of all safeguards measures available, thereby achieving maximum effectiveness and efficiency within the available resources. This paper will summarize the evolution of the safeguards system, describe strengthened safeguards, report on the status of implementing the strengthening measures, and outline plans for integrating all available safeguards measures. (author)
Interim Basis for PCB Sampling and Analyses
International Nuclear Information System (INIS)
BANNING, D.L.
2001-01-01
This document was developed as an interim basis for sampling and analysis of polychlorinated biphenyls (PCBs) and will be used until a formal data quality objective (DQO) document is prepared and approved. On August 31, 2000, the Framework Agreement for Management of Polychlorinated Biphenyls (PCBs) in Hanford Tank Waste was signed by the US. Department of Energy (DOE), the Environmental Protection Agency (EPA), and the Washington State Department of Ecology (Ecology) (Ecology et al. 2000). This agreement outlines the management of double shell tank (DST) waste as Toxic Substance Control Act (TSCA) PCB remediation waste based on a risk-based disposal approval option per Title 40 of the Code of Federal Regulations 761.61 (c). The agreement calls for ''Quantification of PCBs in DSTs, single shell tanks (SSTs), and incoming waste to ensure that the vitrification plant and other ancillary facilities PCB waste acceptance limits and the requirements of the anticipated risk-based disposal approval are met.'' Waste samples will be analyzed for PCBs to satisfy this requirement. This document describes the DQO process undertaken to assure appropriate data will be collected to support management of PCBs and is presented in a DQO format. The DQO process was implemented in accordance with the U.S. Environmental Protection Agency EPA QAlG4, Guidance for the Data Quality Objectives Process (EPA 1994) and the Data Quality Objectives for Sampling and Analyses, HNF-IP-0842/Rev.1 A, Vol. IV, Section 4.16 (Banning 1999)
Technical basis document for internal dosimetry
International Nuclear Information System (INIS)
Hickman, D.P.
1991-01-01
This document provides the technical basis for the Chem-Nuclear Geotech (Geotech) internal dosimetry program. Geotech policy describes the intentions of the company in complying with radiation protection standards and the as low as reasonably achievable (ALARA) program. It uses this policy and applicable protection standards to derive acceptable methods and levels of bioassay to assure compliance. The models and computational methods used are described in detail within this document. FR-om these models, dose- conversion factors and derived limits are computed. These computations are then verified using existing documentation and verification information or by demonstration of the calculations used to obtain the dose-conversion factors and derived limits. Recommendations for methods of optimizing the internal dosimetry program to provide effective monitoring and dose assessment for workers are provided in the last section of this document. This document is intended to be used in establishing an accredited dosimetry program in accordance with expected Department of Energy Laboratory Accreditation Program (DOELAP) requirements for the selected radionuclides provided in this document, including uranium mill tailing mixtures. Additions and modifications to this document and procedures derived FR-om this document are expected in the future according to changes in standards and changes in programmatic mission
Structural basis of kynurenine 3-monooxygenase inhibition.
Amaral, Marta; Levy, Colin; Heyes, Derren J; Lafite, Pierre; Outeiro, Tiago F; Giorgini, Flaviano; Leys, David; Scrutton, Nigel S
2013-04-18
Inhibition of kynurenine 3-monooxygenase (KMO), an enzyme in the eukaryotic tryptophan catabolic pathway (that is, kynurenine pathway), leads to amelioration of Huntington's-disease-relevant phenotypes in yeast, fruitfly and mouse models, as well as in a mouse model of Alzheimer's disease. KMO is a flavin adenine dinucleotide (FAD)-dependent monooxygenase and is located in the outer mitochondrial membrane where it converts l-kynurenine to 3-hydroxykynurenine. Perturbations in the levels of kynurenine pathway metabolites have been linked to the pathogenesis of a spectrum of brain disorders, as well as cancer and several peripheral inflammatory conditions. Despite the importance of KMO as a target for neurodegenerative disease, the molecular basis of KMO inhibition by available lead compounds has remained unknown. Here we report the first crystal structure of Saccharomyces cerevisiae KMO, in the free form and in complex with the tight-binding inhibitor UPF 648. UPF 648 binds close to the FAD cofactor and perturbs the local active-site structure, preventing productive binding of the substrate l-kynurenine. Functional assays and targeted mutagenesis reveal that the active-site architecture and UPF 648 binding are essentially identical in human KMO, validating the yeast KMO-UPF 648 structure as a template for structure-based drug design. This will inform the search for new KMO inhibitors that are able to cross the blood-brain barrier in targeted therapies against neurodegenerative diseases such as Huntington's, Alzheimer's and Parkinson's diseases.
Proprioception as a basis for individual differences
Directory of Open Access Journals (Sweden)
Liutsko, Ludmila N.
2013-09-01
Full Text Available In this chapter the author summarises the descriptions of proprioceptive sense from different perspectives. The importance of proprioceptive sense has been shown in developmental psychology, in both the earlier and later stages of individuum formation. The author emphasises in this chapter the role of proprioception as a basis of personality and the individual differences construct. The importance of assessing behaviour at multiple levels has been pointed out by experiments of classic and modern researchers that should include not only verbal tests that would be more important for conscious mental description, but also techniques that could assess other behavioural characteristics, including automatic unconscious and pre-reflexive behaviour. The author also describes the effects of altered proprioception in humans, such as the Pinocchio effect, and other spatial perception distortions. In this chapter the importance of proprioception in acquiring new skills (embodied knowledge as automatic and conditioned reflexive behaviour has also been highlighted. Finally, the complete picture of the individuum has been presented as a multi-layered level of a body-mind union approach.
Physicochemical and physiological basis of dichromatic colour
Kreft, Samo; Kreft, Marko
2007-11-01
Out of three perceptual characteristics of the colour of any substance, the hue depends mostly on the spectral properties of a substance, while the brightness and saturation depend also on the concentration of a substance and its thickness. Here, we report that evident change of the hue of the colour (i.e., from green to red) is due to a change in concentration or the thickness of a layer in some exceptional substances such as pumpkin seed oil or an aqueous solution of bromophenol blue. In some regions of Central Europe, salad dressing is made preferably with the pumpkin seed oil, which has a strong characteristic nut-like taste and remarkable properties of the colour: it appears red in a bottle, but green when served as a salad dressing. The colour of the pumpkin seed oil was previously described as brownish yellow, dark green, dark green to red ochre or dark reddish brown to light yellow green. We elucidated the physicochemical and physiological basis of such dichromatism by Beer-Lambert law and by the characteristics of human colour perception. Our concept was corroborated by the outcome of calculations of colour from spectral properties using colour matching functions. We found that dichromatism is observed if the absorption spectrum of any substance has at least two local minima: one wide but shallow and one narrow but deep local minimum.
Social enterprise: theoretical basis and perespectives
Directory of Open Access Journals (Sweden)
Julian Narlev
2017-07-01
Full Text Available Since the 1980s the issues of social enterprises have gained particular popularity, practical and applied, as well as scientific significance. For a short period of time - almost half a century - social enterprises have become an integral part of education and academic research; they have turned into factors affecting noticeably the social and economic policy. The formation and development of social enterprises are the consequence of the profound social, demographic, cultural, global and public changes - the result of capitalism and its cornerstone, the enterprise. This contemporary and innovative theory is a natural extension of the strategies for change in societies and the world - both globally, and in response to the non-profit, public and business sectors - in an attempt to solve the topical and important issues of the time. In view of the circumstances given above, the present study aims to study and analyse - in the theoretical plan basis aspects of social enterprises, and on that to draw and systematize their perspectives for development.
Theoretical Basis Of The Company Competitiveness Assessment
Directory of Open Access Journals (Sweden)
Vladimir Nikiforovich Belkin
2015-03-01
Full Text Available The article deals with the basic theoretical questions of the company competitiveness assessment. The state of modern economic thought on this issue is shown. The main factors of the company competitiveness are specified. A specific role of staff of an enterprise is revealed: on the one hand, it is a resource, on the other is a subject, resulting in productive movement all factors of competitiveness, i.e. the staff is a critical factor in the company competitiveness. The criterion of company competitiveness is proposed, on its basis, the concept of “competitive enterprise” is defined. The most well-known approaches for assessing the company competitiveness are analyzed. The author’s method of the company competitiveness assessment based on the dynamics of the integral index of competitiveness is provided. For those cases, when it is impossible to determine the proportion of products on the market, it is proposed to evaluate the company competitiveness on the profitability of its production. The article shows the experience in calculating of the company competitiveness on the proposed author’s methods.
Medical basis for radiation accident preparedness
International Nuclear Information System (INIS)
Huebner, K.F.; Fry, S.A.
1980-01-01
The International Conference on The Medical Basis for Radiation Accident Preparedness was organized by the staff of the Radiation Emergency Assistance Center/Training Site (REAC/TS) of the Medical and Health Sciences Division of Oak Ridge Associated Universities (ORAU). The philosophical importance of relating, through investigation and education, the intellectual resources of higher education to the important social problems associated with energy, health, and the environment was the foundation of the meeting. The symposium, held under the auspices of the US Department of Energy, was the ninth since 1960 of a series of international conferences addressing the various aspects of radiation accidents. The approach of this most recent conference differed somewhat from that of those preceding it, in that it sought an international review of the gamut of the medical aspects of radiation injury, not only for the experts in the field, but also for other physicians and scientists who, in view of current events, have had the need to know thrust upon them. Individual entries were made for the separate papers
Geometrical basis for the Standard Model
Potter, Franklin
1994-02-01
The robust character of the Standard Model is confirmed. Examination of its geometrical basis in three equivalent internal symmetry spaces-the unitary plane C 2, the quaternion space Q, and the real space R 4—as well as the real space R 3 uncovers mathematical properties that predict the physical properties of leptons and quarks. The finite rotational subgroups of the gauge group SU(2) L × U(1) Y generate exactly three lepton families and four quark families and reveal how quarks and leptons are related. Among the physical properties explained are the mass ratios of the six leptons and eight quarks, the origin of the left-handed preference by the weak interaction, the geometrical source of color symmetry, and the zero neutrino masses. The ( u, d) and ( c, s) quark families team together to satisfy the triangle anomaly cancellation with the electron family, while the other families pair one-to-one for cancellation. The spontaneously broken symmetry is discrete and needs no Higgs mechanism. Predictions include all massless neutrinos, the top quark at 160 GeV/ c 2, the b' quark at 80 GeV/ c 2, and the t' quark at 2600 GeV/ c 2.
Accelerator production of tritium authorization basis strategy
International Nuclear Information System (INIS)
Miller, L.A.; Edwards, J.; Rose, S.
1996-01-01
The Accelerator Production of Tritium (APT) project has proposed a strategy to develop the APT authorization basis and safety case based on DOE orders and fundamental requirements for safe operation. The strategy is viable regardless of whether the APT is regulated by DOE or by an external regulatory body. Currently the operation of Department of Energy (DOE) facilities is authorized by DOE and regulated by DOE orders and regulations while meeting the environmental protection requirements of the Environmental Protection Agency (EPA) and the states. In the spring of 1994, Congress proposed legislation and held hearings related to requiring all DOE operations to be subject to external regulation. On January 25, 1995, DOE, with the support of the White House Council on Environmental Quality, created the Advisory Committee on External Regulation of Department of Energy Nuclear Safety. This committee divided its recommendations into three areas: (1) facility safety, (2) worker safety, and (3) environmental protection. In the area of facility safety the committee recommended external regulation of DOE nuclear facilities by either the Nuclear Regulatory Commission (NRC) or a restructured Defense Nuclear Facilities Safety Board (DNFSB). In the area of worker safety, the committee recommended that the Occupational Safety and Health Administration (OSHA) regulate DOE nuclear facilities. In the environmental protection area, the committee did not recommend a change in the regulation by the EPA and the states of DOE nuclear facilities. If these recommendations are accepted, all DOE nuclear facilities will be impacted to some extent
Neuronal basis of amblyopia: A review
Directory of Open Access Journals (Sweden)
Grigg John
1996-01-01
Full Text Available Amblyopia is an acquired defect in vision due to an abnormal visual experience during a sensitive period of visual development. The neuronal basis of amblyopia is the study of the effects of "abnormal" environmental influences on the genetically programmed development of the visual processing system. Visual pathway development commences with ganglion cells forming the optic nerve. The process that guides these neurones initially to the lateral geniculate nucleus (LGN and then onto the visual cortex is genetically programmed. Initially this process is influenced by spontaneously generated impulses and neurotrophic factors. Following birth, visual stimuli modify and refine the genetically programmed process. Exposure to the visual environment includes the risk of abnormal inputs. Abnormal stimuli disrupt the formation of patterned inputs allowing alteration of visual cortical wiring with reduction in ocular dominance columns driven by the abnormal eye. Correction of the abnormal visual input and penalisation of the "normal" input is the mainstay of therapy for amblyopia. Further understanding of the mechanisms involved in the development of a normal visual processing system will allow trialing therapies for amblyopia not responding to occlusion therapy. Levodopa is one agent providing insights into recovery of visual function for short periods in apparently mature visual systems.
G. Doblhammer (Gabriele); Milewski, N. (Nadja); F. Peters (Frederick)
2010-01-01
textabstractThis paper introduces a set of methods for estimating fertility indicators in the absence of recent and short-term birth statistics. For Germany, we propose a set of straightforward methods that allow for the computation of monthly and yearly total fertility rates (mTFR) on the basis of
Bruni, S.; Llombart, N.; Neto, A.; Gerini, G.; Maci, S.
2004-01-01
A method is proposed for the analysis of arrays of linear printed antennas. After the formulation of pertinent set of integral equations, the appropriate equivalent currents of the Method of Moments are represented in terms of two sets of entire domain basis functions. These functions synthesize on
Framing climate change in a popularised setting:
DEFF Research Database (Denmark)
Laursen, Anne Lise; Rasmussen, Kirsten Wølch; Engberg, Jan
of the conference. In our part of the project, we look at how knowledge is created via the choice of metaphors. On the basis of an analysis of the framing of the COP15 conference and its goals as presented in the introductory statements by the two Danish presidents of the conference we have found a range of salient......Framing climate change in a popularised setting: The case of the COP conferences The major project from which this presentation has emerged intends to analyze the media communication in connection with mainly the COP15 conference in Copenhagen on climate change 2009 in a number of European...... and with the introductory statement by the president of the Cancún conference in 2010 in order to assess possible influences in the framing from the national and the political setting....
Leadership and priority setting: the perspective of hospital CEOs.
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.
International Nuclear Information System (INIS)
Curran, S.
1977-01-01
The reasons for the special meeting on the breeder reactor are outlined with some reference to the special Scottish interest in the topic. Approximately 30% of the electrical energy generated in Scotland is nuclear and the special developments at Dounreay make policy decisions on the future of the commercial breeder reactor urgent. The participants review the major questions arising in arriving at such decisions. In effect an attempt is made to respond to the wish of the Secretary of State for Energy to have informed debate. To set the scene the importance of energy availability as regards to the strength of the national economy is stressed and the reasons for an increasing energy demand put forward. Examination of alternative sources of energy shows that none is definitely capable of filling the foreseen energy gap. This implies an integrated thermal/breeder reactor programme as the way to close the anticipated gap. The problems of disposal of radioactive waste and the safeguards in the handling of plutonium are outlined. Longer-term benefits, including the consumption of plutonium and naturally occurring radioactive materials, are examined. (author)
Anaïs Schaeffer
2012-01-01
This year, the CERN Medical Service is launching a new public health campaign. Advertised by the catchphrase “Move! & Eat Better”, the particular aim of the campaign is to encourage people at CERN to take more regular exercise, of whatever kind. The CERN annual relay race is scheduled on 24 May this year. The CERN Medical Service will officially launch its “Move! & Eat Better” campaign at this popular sporting event. “We shall be on hand on the day of the race to strongly advocate regular physical activity,” explains Rachid Belkheir, one of the Medical Service doctors. "We really want to pitch our campaign and answer any questions people may have. Above all we want to set an example. So we are going to walk the same circuit as the runners to underline to people that they can easily incorporate movement into their daily routine.” An underlying concern has prompted this campaign: during their first few year...
PARFUME Theory and Model basis Report
Energy Technology Data Exchange (ETDEWEB)
Darrell L. Knudson; Gregory K Miller; G.K. Miller; D.A. Petti; J.T. Maki; D.L. Knudson
2009-09-01
The success of gas reactors depends upon the safety and quality of the coated particle fuel. The fuel performance modeling code PARFUME simulates the mechanical, thermal and physico-chemical behavior of fuel particles during irradiation. This report documents the theory and material properties behind vari¬ous capabilities of the code, which include: 1) various options for calculating CO production and fission product gas release, 2) an analytical solution for stresses in the coating layers that accounts for irradiation-induced creep and swelling of the pyrocarbon layers, 3) a thermal model that calculates a time-dependent temperature profile through a pebble bed sphere or a prismatic block core, as well as through the layers of each analyzed particle, 4) simulation of multi-dimensional particle behavior associated with cracking in the IPyC layer, partial debonding of the IPyC from the SiC, particle asphericity, and kernel migration (or amoeba effect), 5) two independent methods for determining particle failure probabilities, 6) a model for calculating release-to-birth (R/B) ratios of gaseous fission products that accounts for particle failures and uranium contamination in the fuel matrix, and 7) the evaluation of an accident condition, where a particle experiences a sudden change in temperature following a period of normal irradiation. The accident condi¬tion entails diffusion of fission products through the particle coating layers and through the fuel matrix to the coolant boundary. This document represents the initial version of the PARFUME Theory and Model Basis Report. More detailed descriptions will be provided in future revisions.
The genetic basis of music ability
Tan, Yi Ting; McPherson, Gary E.; Peretz, Isabelle; Berkovic, Samuel F.; Wilson, Sarah J.
2014-01-01
Music is an integral part of the cultural heritage of all known human societies, with the capacity for music perception and production present in most people. Researchers generally agree that both genetic and environmental factors contribute to the broader realization of music ability, with the degree of music aptitude varying, not only from individual to individual, but across various components of music ability within the same individual. While environmental factors influencing music development and expertise have been well investigated in the psychological and music literature, the interrogation of possible genetic influences has not progressed at the same rate. Recent advances in genetic research offer fertile ground for exploring the genetic basis of music ability. This paper begins with a brief overview of behavioral and molecular genetic approaches commonly used in human genetic analyses, and then critically reviews the key findings of genetic investigations of the components of music ability. Some promising and converging findings have emerged, with several loci on chromosome 4 implicated in singing and music perception, and certain loci on chromosome 8q implicated in absolute pitch and music perception. The gene AVPR1A on chromosome 12q has also been implicated in music perception, music memory, and music listening, whereas SLC6A4 on chromosome 17q has been associated with music memory and choir participation. Replication of these results in alternate populations and with larger samples is warranted to confirm the findings. Through increased research efforts, a clearer picture of the genetic mechanisms underpinning music ability will hopefully emerge. PMID:25018744
The Physics Basis of ITER Confinement
International Nuclear Information System (INIS)
Wagner, F.
2009-01-01
ITER will be the first fusion reactor and the 50 year old dream of fusion scientists will become reality. The quality of magnetic confinement will decide about the success of ITER, directly in the form of the confinement time and indirectly because it decides about the plasma parameters and the fluxes, which cross the separatrix and have to be handled externally by technical means. This lecture portrays some of the basic principles which govern plasma confinement, uses dimensionless scaling to set the limits for the predictions for ITER, an approach which also shows the limitations of the predictions, and describes briefly the major characteristics and physics behind the H-mode--the preferred confinement regime of ITER.
Perceptual basis of evolving Western musical styles.
Rodriguez Zivic, Pablo H; Shifres, Favio; Cecchi, Guillermo A
2013-06-11
The brain processes temporal statistics to predict future events and to categorize perceptual objects. These statistics, called expectancies, are found in music perception, and they span a variety of different features and time scales. Specifically, there is evidence that music perception involves strong expectancies regarding the distribution of a melodic interval, namely, the distance between two consecutive notes within the context of another. The recent availability of a large Western music dataset, consisting of the historical record condensed as melodic interval counts, has opened new possibilities for data-driven analysis of musical perception. In this context, we present an analytical approach that, based on cognitive theories of music expectation and machine learning techniques, recovers a set of factors that accurately identifies historical trends and stylistic transitions between the Baroque, Classical, Romantic, and Post-Romantic periods. We also offer a plausible musicological and cognitive interpretation of these factors, allowing us to propose them as data-driven principles of melodic expectation.
Adaptive radial basis function mesh deformation using data reduction
Gillebaart, T.; Blom, D. S.; van Zuijlen, A. H.; Bijl, H.
2016-09-01
Radial Basis Function (RBF) mesh deformation is one of the most robust mesh deformation methods available. Using the greedy (data reduction) method in combination with an explicit boundary correction, results in an efficient method as shown in literature. However, to ensure the method remains robust, two issues are addressed: 1) how to ensure that the set of control points remains an accurate representation of the geometry in time and 2) how to use/automate the explicit boundary correction, while ensuring a high mesh quality. In this paper, we propose an adaptive RBF mesh deformation method, which ensures the set of control points always represents the geometry/displacement up to a certain (user-specified) criteria, by keeping track of the boundary error throughout the simulation and re-selecting when needed. Opposed to the unit displacement and prescribed displacement selection methods, the adaptive method is more robust, user-independent and efficient, for the cases considered. Secondly, the analysis of a single high aspect ratio cell is used to formulate an equation for the correction radius needed, depending on the characteristics of the correction function used, maximum aspect ratio, minimum first cell height and boundary error. Based on the analysis two new radial basis correction functions are derived and proposed. This proposed automated procedure is verified while varying the correction function, Reynolds number (and thus first cell height and aspect ratio) and boundary error. Finally, the parallel efficiency is studied for the two adaptive methods, unit displacement and prescribed displacement for both the CPU as well as the memory formulation with a 2D oscillating and translating airfoil with oscillating flap, a 3D flexible locally deforming tube and deforming wind turbine blade. Generally, the memory formulation requires less work (due to the large amount of work required for evaluating RBF's), but the parallel efficiency reduces due to the limited
Set discrimination of quantum states
International Nuclear Information System (INIS)
Zhang Shengyu; Ying Mingsheng
2002-01-01
We introduce a notion of set discrimination, which is an interesting extension of quantum state discrimination. A state is secretly chosen from a number of quantum states, which are partitioned into some disjoint sets. A set discrimination is required to identify which set the given state belongs to. Several essential problems are addressed in this paper, including the condition of perfect set discrimination, unambiguous set discrimination, and in the latter case, the efficiency of the discrimination. This generalizes some important results on quantum state discrimination in the literature. A combination of state and set discrimination and the efficiency are also studied
Authorization basis status report (miscellaneous TWRS facilities, tanks and components)
Energy Technology Data Exchange (ETDEWEB)
Stickney, R.G.
1998-04-29
This report presents the results of a systematic evaluation conducted to identify miscellaneous TWRS facilities, tanks and components with potential needed authorization basis upgrades. It provides the Authorization Basis upgrade plan for those miscellaneous TWRS facilities, tanks and components identified.
Authorization basis status report (miscellaneous TWRS facilities, tanks and components)
International Nuclear Information System (INIS)
Stickney, R.G.
1998-01-01
This report presents the results of a systematic evaluation conducted to identify miscellaneous TWRS facilities, tanks and components with potential needed authorization basis upgrades. It provides the Authorization Basis upgrade plan for those miscellaneous TWRS facilities, tanks and components identified
Soft sets combined with interval valued intuitionistic fuzzy sets of type-2 and rough sets
Directory of Open Access Journals (Sweden)
Anjan Mukherjee
2015-03-01
Full Text Available Fuzzy set theory, rough set theory and soft set theory are all mathematical tools dealing with uncertainties. The concept of type-2 fuzzy sets was introduced by Zadeh in 1975 which was extended to interval valued intuitionistic fuzzy sets of type-2 by the authors.This paper is devoted to the discussions of the combinations of interval valued intuitionistic sets of type-2, soft sets and rough sets.Three different types of new hybrid models, namely-interval valued intuitionistic fuzzy soft sets of type-2, soft rough interval valued intuitionistic fuzzy sets of type-2 and soft interval valued intuitionistic fuzzy rough sets of type-2 are proposed and their properties are derived.
Special set linear algebra and special set fuzzy linear algebra
Kandasamy, W. B. Vasantha; Smarandache, Florentin; Ilanthenral, K.
2009-01-01
The authors in this book introduce the notion of special set linear algebra and special set fuzzy Linear algebra, which is an extension of the notion set linear algebra and set fuzzy linear algebra. These concepts are best suited in the application of multi expert models and cryptology. This book has five chapters. In chapter one the basic concepts about set linear algebra is given in order to make this book a self contained one. The notion of special set linear algebra and their fuzzy analog...
The neural circuit basis of learning
Patrick, Kaifosh William John
The astounding capacity for learning ranks among the nervous system's most impressive features. This thesis comprises studies employing varied approaches to improve understanding, at the level of neural circuits, of the brain's capacity for learning. The first part of the thesis contains investigations of hippocampal circuitry -- both theoretical work and experimental work in the mouse Mus musculus -- as a model system for declarative memory. To begin, Chapter 2 presents a theory of hippocampal memory storage and retrieval that reflects nonlinear dendritic processing within hippocampal pyramidal neurons. As a prelude to the experimental work that comprises the remainder of this part, Chapter 3 describes an open source software platform that we have developed for analysis of data acquired with in vivo Ca2+ imaging, the main experimental technique used throughout the remainder of this part of the thesis. As a first application of this technique, Chapter 4 characterizes the content of signaling at synapses between GABAergic neurons of the medial septum and interneurons in stratum oriens of hippocampal area CA1. Chapter 5 then combines these techniques with optogenetic, pharmacogenetic, and pharmacological manipulations to uncover inhibitory circuit mechanisms underlying fear learning. The second part of this thesis focuses on the cerebellum-like electrosensory lobe in the weakly electric mormyrid fish Gnathonemus petersii, as a model system for non-declarative memory. In Chapter 6, we study how short-duration EOD motor commands are recoded into a complex temporal basis in the granule cell layer, which can be used to cancel Purkinje-like cell firing to the longer duration and temporally varying EOD-driven sensory responses. In Chapter 7, we consider not only the temporal aspects of the granule cell code, but also the encoding of body position provided from proprioceptive and efference copy sources. Together these studies clarify how the cerebellum-like circuitry of the
9 CFR 590.130 - Basis of billing plants.
2010-01-01
... 9 Animals and Animal Products 2 2010-01-01 2010-01-01 false Basis of billing plants. 590.130... of Service § 590.130 Basis of billing plants. Overtime and/or holiday services shall be billed to the official plant on the basis of each 15 minutes of overtime and/or holiday service performed by each...
Technical basis for tumbleweed survey requirements and disposal criteria
International Nuclear Information System (INIS)
J. D. Arana
2000-01-01
This technical basis document describes the technique for surveying potentially contaminated tumbleweeds in areas where the Environmental Restoration Contractor has jurisdiction and the disposal criteria based on these survey results. The report also discusses the statistical basis for surveys and the historical basis for the assumptions that are used to interpret the surveys
Technical Basis for Tumbleweed Survey Requirements and Disposal Criteria
International Nuclear Information System (INIS)
Arana, J.D.
2000-01-01
This technical basis document describes the technique for surveying potentially contaminated tumbleweeds in areas where the Environmental Restoration Contractor has jurisdiction and the disposal criteria based on these survey results. The report also discusses the statistical basis for surveys and the historical basis for the assumptions that are used to interpret the surveys
26 CFR 1.167(g)-1 - Basis for depreciation.
2010-04-01
... 26 Internal Revenue 2 2010-04-01 2010-04-01 false Basis for depreciation. 1.167(g)-1 Section 1.167... for depreciation. The basis upon which the allowance for depreciation is to be computed with respect... property at that time, is the basis for computing depreciation. [T.D. 6500, 25 FR 11402, Nov. 26, 1960...
26 CFR 1.1336-1 - Basis of recovered property.
2010-04-01
... benefits by reason of the basis determined under subparagraph (1) of this paragraph, that it would be... recovered it has an unadjusted basis of $100. After $70 depreciation has been allowed on A, an allocation is sought which would give A an unadjusted basis of $60. Since this is less than the depreciation which is...
Biological basis of the sterile insect technique
International Nuclear Information System (INIS)
Lance, D.R.; McInnis, D.O.
2005-01-01
In principle, the sterile insect technique (SIT) is applicable to controlling a wide variety of insect pests, but biological factors, interacting with socio-economic and political forces, restrict its practical use to a narrower set of pest species and situations. This chapter reviews how the biology and ecology of a given pest affect the feasibility and logistics of developing and using the SIT against that pest insect. The subjects of pest abundance, distribution, and population dynamics are discussed in relation to producing and delivering sufficient sterile insects to control target populations. Pest movement and distribution are considered as factors that influence the feasibility and design of SIT projects, including the need for population- or area-wide management approaches. Biological characteristics, that affect the ability of sterile insects to interact with wild populations, are presented, including the nature of mating systems of pests, behavioural and physiological consequences of mass production and sterilization, and mechanisms that males use to block a female's acquisition and/or use of sperm from other males. An adequate knowledge of the biology of the pest species and potential target populations is needed, both for making sound decisions on whether integration of the SIT into an area-wide integrated pest management (AW-IPM) programme is appropriate, and for the efficient and effective application of the technique. (author)
On the biological basis of musicality.
Honing, Henkjan
2018-03-15
In recent years, music and musicality have been the focus of an increasing amount of research effort. This has led to a growing role and visibility of the contribution of (bio)musicology to the field of neuroscience and cognitive sciences at large. While it has been widely acknowledged that there are commonalities between speech, language, and musicality, several researchers explain this by considering musicality as an epiphenomenon of language. However, an alternative hypothesis is that musicality is an innate and widely shared capacity for music that can be seen as a natural, spontaneously developing set of traits based on and constrained by our cognitive abilities and their underlying biology. A comparative study of musicality in humans and well-known animal models (monkeys, birds, pinnipeds) will further our insights on which features of musicality are exclusive to humans and which are shared between humans and nonhuman animals, contribute to an understanding of the musical phenotype, and further constrain existing evolutionary theories of music and musicality. © 2018 The Authors. Annals of the New York Academy of Sciences published by Wiley Periodicals, Inc. on behalf of New York Academy of Sciences.
Spirituality: the basis for nurses' ethics.
Trevizan, Maria Auxiliadora; Mendes, Isabel Amélia Costa; Lourenço, Maria Regina; de Godoy, Simone; Rodriguez, Eliana Llapa
2004-01-01
A social crisis in both the labor and ecological systems constitutes a problem that requires the formulation of a new ethics for humanity. The social crisis is a result of the organizational model used by modern societies in the production of wealth and its unequal distribution. This intense inequality in wealth distribution contributes to a schism between populations. On one side an opulent and privileged society exists, and on the other a poor and downtrodden humanity. This crisis in the labor system stems from automated production methods, which devalue man's work and exclude him from contemporary society. The ecological crisis emerges from the dominance with which men have subjugated the Earth and its resources. Man has not acknowledged Earth's permutations and, therefore, has not taken the necessary caution of such changeability nor respected its effects. Such crises affect all populations and cry out for attention. Contemporary societies demand solutions to these questions. Nursing is a part and parcel of this yearning. In this setting, the nurse should be able to offer collaboration and solidarity with a project of creating a world ethos based on a minimum consensus amongst humans. Understanding and believing that spirituality is invaluable in this process, the authors of this work aim at addressing it as an essential dimension for nurses' ethics.
The genetic basis of hyperuricaemia and gout.
Merriman, Tony R; Dalbeth, Nicola
2011-01-01
Gout results from elevated urate concentrations in the blood (hyperuricaemia). When super-saturation of urate is reached, monosodium urate crystals form within the joint. In some individuals, these crystals elicit a painful self-limiting inflammatory response that is characteristic of acute gouty arthritis. The most important cause of hyperuricaemia is reduced excretion of uric acid in the urine. Uric acid excretion is coordinated by a suite of urate transport molecules expressed in the renal collecting tubules, and is a key physiological checkpoint in gout. Other checkpoints in gout are hepatic production of urate, monosodium urate crystal formation, and initiation of the acute inflammatory response. Genome-wide association scans for genes regulating serum urate concentrations have identified two major regulators of hyperuricaemia- the renal urate transporters SLC2A9 and ABCG2. The risk variants at each gene approximately double the risk for gout in people of Caucasian ancestry, with SLC2A9 also resulting in higher risk for gout in people of Polynesian ancestry, a diverse population characterized by a high prevalence of gout. Ongoing genetic association studies are identifying and confirming other genes controlling serum urate concentrations; although genome-wide association studies in gout per se await recruitment of suitable case sample sets. Copyright Â© 2010 Société française de rhumatologie. Published by Elsevier SAS. All rights reserved.
The neuropsychological basis of addictive behaviour.
Everitt, B J; Dickinson, A; Robbins, T W
2001-10-01
The argument advanced in this review is that drug addiction can be understood in terms of normal learning and memory systems of the brain which, through the actions of chronically self-administered drugs, are pathologically subverted, thereby leading to the establishment of compulsive drug-seeking habits, strengthened by the motivational impact of drug-associated stimuli and occurring at the expense of other sources of reinforcement. We review data from our studies that have utilized procedures which reveal the various influences of pavlovian stimuli on goal-directed behaviour, namely discriminated approach, pavlovian-to-instrumental transfer and conditioned reinforcement, in order to demonstrate their overlapping and also unique neural bases. These fundamental studies are also reviewed in the context of the neural and psychological mechanisms underlying drug-seeking behaviour that is under the control of drug-associated environmental stimuli. The ways in which such drug-seeking behaviour becomes compulsive and habitual, as well as the propensity for relapse to drug-seeking even after long periods of relapse, are discussed in terms of the aberrant learning set in train by the effects of self-administered drugs on plastic processes in limbic cortical-ventral striatal systems.
Yurchenko, Sergei N; Yachmenev, Andrey; Ovsyannikov, Roman I
2017-09-12
We present a general, numerically motivated approach to the construction of symmetry-adapted basis functions for solving ro-vibrational Schrödinger equations. The approach is based on the property of the Hamiltonian operator to commute with the complete set of symmetry operators and, hence, to reflect the symmetry of the system. The symmetry-adapted ro-vibrational basis set is constructed numerically by solving a set of reduced vibrational eigenvalue problems. In order to assign the irreducible representations associated with these eigenfunctions, their symmetry properties are probed on a grid of molecular geometries with the corresponding symmetry operations. The transformation matrices are reconstructed by solving overdetermined systems of linear equations related to the transformation properties of the corresponding wave functions on the grid. Our method is implemented in the variational approach TROVE and has been successfully applied to many problems covering the most important molecular symmetry groups. Several examples are used to illustrate the procedure, which can be easily applied to different types of coordinates, basis sets, and molecular systems.
A convenient basis for the Izergin-Korepin model
Qiao, Yi; Zhang, Xin; Hao, Kun; Cao, Junpeng; Li, Guang-Liang; Yang, Wen-Li; Shi, Kangjie
2018-05-01
We propose a convenient orthogonal basis of the Hilbert space for the quantum spin chain associated with the A2(2) algebra (or the Izergin-Korepin model). It is shown that compared with the original basis the monodromy-matrix elements acting on this basis take relatively simple forms, which is quite similar as that for the quantum spin chain associated with An algebra in the so-called F-basis. As an application of our general results, we present the explicit recursive expressions of the Bethe states in this basis for the Izergin-Korepin model.
Re-Setting Music Education's "Default Settings"
Regelski, Thomas A.
2013-01-01
This paper explores the effects and problems of one highly influential default setting of the "normal style template" of music education and proposes some alternatives. These do not require abandoning all traditional templates for school music. But re-setting the default settings does depend on reconsidering the promised function of…