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Sample records for multiconfiguration dirac-hartree-fock calculations

  1. Multiconfiguration Dirac-Hartree-Fock calculations of energy levels and radiative rates of Fe VII

    Science.gov (United States)

    Li, Yang; Xu, Xiaokai; Li, Bowen; Jönsson, Per; Chen, Ximeng

    2018-06-01

    Detailed calculations are performed for 134 fine-structure levels of the 3p63d2, 3p63d4s, 3p53d3 and 3p63d4p configurations in Fe VII using the multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) methods. Important electron correlation effects are systematically accounted for through active space (AS) expansions. Our results compare well with experimental measurements, emphasizing the importance of a careful treatment of electron correlation, and provide some missing data in the NIST atomic database. The data obtained are expected to be useful in astrophysical applications, particularly for the research of the solar coronal plasma.

  2. Multi-configuration Dirac-Hartree-Fock (MCDHF) calculations for Ni XXV

    Science.gov (United States)

    Singh, Narendra; Aggarwal, Sunny

    2018-03-01

    We present accurate 165 fine-structure energy levels related to the configurations 1s22s2, 1s22p2, 1s2nƖn‧l‧ (n = 2, n‧ = 2, 3, 4, 5, Ɩ = s,p Ɩ‧ = s, p, d, f, g) of Ni XXV which may be useful ion for astrophysical and fusion plasma. For the calculations of energy levels and radiative rates, we have used the multiconfiguration Dirac-Hartree-Fock (MCDHF) method employed in GRASP2K code. The calculations are carried out in the active space approximation with the inclusion of the Breit interaction, the finite nuclear size effect, and quantum electrodynamic corrections. The transition wavelengths, transition probabilities, line strengths, and absorption oscillator strengths are reported for electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), magnetic quadrupole (M2) transitions from the ground state. We have compared our calculated results with available theoretical and experimental data and good agreement is achieved. We predict new energy levels, oscillator strengths, line strengths and transition probabilities, where no other experimental or theoretical results are available. The present complete set of results should be of great help in line identification and the interpretation of spectra, as well as in the modelling and diagnostics of astrophysical and fusion plasmas.

  3. Dirac-Hartree-Fock studies of X-ray transitions in meitnerium

    International Nuclear Information System (INIS)

    Thierfelder, C.; Schwerdtfeger, P.; Hessberger, F.P.; Hofmann, S.

    2008-01-01

    The K -shell and L -shell ionizations potentials for 268 109 Mt were calculated at the Dirac-Hartree-Fock level taking into account quantum electrodynamic and finite nuclear-size effects. The K α1 transition energies for different ionization states are accurately predicted and compared with recent experiments in the α -decay of 272 111 Rg. (orig.)

  4. Influence of the Dirac-Hartree-Fock starting potential on the parity-nonconserving electric-dipole-transition amplitudes in cesium and thallium

    Science.gov (United States)

    Perger, W. F.; Das, B. P.

    1987-01-01

    The parity-nonconserving electric-dipole-transition amplitudes for the 6s1/2-7s1/2 transition in cesium and the 6p1/2-7p1/2 transition in thallium have been calculated by the Dirac-Hartree-Fock method. The effects of using different Dirac-Hartree-Fock atomic core potentials are examined and the transition amplitudes for both the length and velocity gauges are given. It is found that the parity-nonconserving transition amplitudes exhibit a greater dependence on the starting potential for thallium than for cesium.

  5. Second-Order Moller-Plesset Perturbation Theory for Molecular Dirac-Hartree-Fock Wave Functions

    Science.gov (United States)

    Dyall, Kenneth G.; Arnold, James O. (Technical Monitor)

    1994-01-01

    Moller-Plesset perturbation theory is developed to second order for a selection of Kramers restricted Dirac-Hartree-Fock closed and open-shell reference wave functions. The open-shell wave functions considered are limited to those with no more than two electrons in open shells, but include the case of a two-configuration SCF reference. Denominator shifts are included in the style of Davidson's OPT2 method. An implementation which uses unordered integrals with labels is presented, and results are given for a few test cases.

  6. Extended calculations of energies, transition rates, and lifetimes for F-like Kr XXVIII

    Science.gov (United States)

    Zhang, C. Y.; Si, R.; Yao, K.; Gu, M. F.; Wang, K.; Chen, C. Y.

    2018-02-01

    The excitation energies, lifetimes, wavelengths and E1, E2, M1 and M2 transition rates for the lowest 389 levels of the 2l7, 2l63l‧, 2l64l‧, and 2l65l‧ configurations from second-order many-body perturbation theory (MBPT) calculations, and the results for the lowest 200 states of the 2l7, 2l63l‧, and 2l64l‧ configurations from multi-configuration Dirac-Hartree-Fock (MCDHF) calculations in F-like Kr XXVIII are presented in this work. The relative differences between our two sets of level energies are mostly within 0.005% for the lowest 200 levels. Comparisons are made with experimental and other available theoretical results to assess the reliability and accuracy of the present calculations. We believe them to be the most complete and accurate results for Kr XXVIII at present.

  7. Analytical relativistic self-consistent-field calculations for atoms

    International Nuclear Information System (INIS)

    Barthelat, J.C.; Pelissier, M.; Durand, P.

    1980-01-01

    A new second-order representation of the Dirac equation is presented. This representation which is exact for a hydrogen atom is applied to approximate analytical self-consistent-field calculations for atoms. Results are given for the rare-gas atoms from helium to radon and for lead. The results compare favorably with numerical Dirac-Hartree-Fock solutions

  8. Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas-Kroll, and Dirac-Hartree-Fock response theory

    DEFF Research Database (Denmark)

    Norman, Patrick; Schimmelpfennig, Bernd; Ruud, Kenneth

    2002-01-01

    A systematic investigation of a hierarchy of methods for including relativistic effects in the calculation of linear and nonlinear optical properties was carried out. The simple ECP method and the more involved spin-averaged Douglas-Kroll approximation were compared to benchmark results obtained...

  9. Extended calculations of energy levels, radiative properties, AJ, BJ hyperfine interaction constants, and Landé gJ-factors for nitrogen-like Ge XXVI

    Science.gov (United States)

    Wang, K.; Zhang, C. Y.; Jönsson, P.; Si, R.; Zhao, X. H.; Chen, Z. B.; Guo, X. L.; Chen, C. Y.; Yan, J.

    2018-03-01

    Employing two state-of-the-art methods, multiconfiguration Dirac-Hartree-Fock and second-order many-body perturbation theory, highly accurate calculations are performed for the lowest 272 fine-structure levels arising from the 2s22p3, 2s2p4, 2p5, 2s22p23l (l = s , p , d), 2s2p33l (l = s , p , d), and 2p43l (l = s , p , d) configurations in nitrogen-like Ge XXVI. Complete and consistent atomic data, including excitation energies, lifetimes, wavelengths, hyperfine structures, Landé gJ-factors, and E1, E2, M1, M2 line strengths, oscillator strengths, and transition rates among these 272 levels are provided. Comparisons are made between the present two data sets, as well as with other available experimental and theoretical values. The present data are accurate enough for identification and deblending of emission lines involving the n = 3 levels, and are also useful for modeling and diagnosing fusion plasmas.

  10. State-of-the-art for multiconfiguration Dirac-Fock calculations

    International Nuclear Information System (INIS)

    Desclaux, J.P.

    1981-01-01

    The approximations involved in almost all relativistic calculations are analyzed and one of the most advanced methods, the multiconfiguration Dirac-Fock (MCDF) one, available to carry out high quality atomic calculations for bound states is discussed

  11. The KLM plus KLN Auger electron spectrum of rubidium in different matrices

    Czech Academy of Sciences Publication Activity Database

    Inoyatov, A. K.; Kovalík, Alojz; Perevoshchikov, L. L.; Filosofov, D. V.; Vénos, Drahoslav; Lee, B. Q.; Ekman, J.; Baimukhanova, A.

    2017-01-01

    Roč. 50, č. 15 (2017), č. článku 155001. ISSN 0953-4075 R&D Projects: GA ČR(CZ) GAP203/12/1896; GA MŠk LG14004 Institutional support: RVO:61389005 Keywords : Rb-85 * Sr-85 * KLM- * KLN-Auger transitions * atomic environment * chemical shift * multiconfiguration Dirac-Hartree-Fock calculations Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders OBOR OECD: Nuclear physics Impact factor: 1.792, year: 2016

  12. Vibrational multiconfiguration self-consistent field theory: implementation and test calculations.

    Science.gov (United States)

    Heislbetz, Sandra; Rauhut, Guntram

    2010-03-28

    A state-specific vibrational multiconfiguration self-consistent field (VMCSCF) approach based on a multimode expansion of the potential energy surface is presented for the accurate calculation of anharmonic vibrational spectra. As a special case of this general approach vibrational complete active space self-consistent field calculations will be discussed. The latter method shows better convergence than the general VMCSCF approach and must be considered the preferred choice within the multiconfigurational framework. Benchmark calculations are provided for a small set of test molecules.

  13. Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-11-14

    The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set limit using new all-electron correlation consistent basis sets. The latter was carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons has been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. The final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV) and thus more reliable than the current experimental values of IP{sub 3} through IP{sub 6}.

  14. Multiconfiguration Hartree-Fock calculations for complex atoms

    International Nuclear Information System (INIS)

    Fischer, C.F.

    1984-01-01

    The Hartree-Fock method has become a standard in atomic structure theory. Simpler methods are often compared with it when accessing their reliability or worth and the notion of correlation, which intuitively may be thought of as the correction needed to account for the fact that electrons do not move independently in a central field, is defined with respect to the Hartree-Fock method rather than some other independent-particle model. In fact, in an earlier article in this series, Fricke (Progress in Atomic Spectroscopy, Part A, Plenum Press (1978)), states, ''The so-called HF method is the basis of all good atomic calculations.'' In some sense, the Hartree-Fock method is the best method. The author briefly reviews its properties here. 67 references, 2 figures

  15. Calculation of transition probabilities using the multiconfiguration Dirac-Fock method

    International Nuclear Information System (INIS)

    Kim, Yong Ki; Desclaux, Jean Paul; Indelicato, Paul

    1998-01-01

    The performance of the multiconfiguration Dirac-Fock (MCDF) method in calculating transition probabilities of atoms is reviewed. In general, the MCDF wave functions will lead to transition probabilities accurate to ∼ 10% or better for strong, electric-dipole allowed transitions for small atoms. However, it is more difficult to get reliable transition probabilities for weak transitions. Also, some MCDF wave functions for a specific J quantum number may not reduce to the appropriate L and S quantum numbers in the nonrelativistic limit. Transition probabilities calculated from such MCDF wave functions for nonrelativistically forbidden transitions are unreliable. Remedies for such cases are discussed

  16. Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals

    DEFF Research Database (Denmark)

    Ruud, Kenneth; Helgaker, Trygve; Kobayashi, Rika

    1994-01-01

    to corresponding individual gauges for localized orbitals (IGLO) results. The London results show better basis set convergence than IGLO, especially for heavier atoms. It is shown that the choice of active space is crucial for determination of accurate nuclear shielding constants.......Nuclear shielding calculations are presented for multiconfigurational self-consistent field wave functions using London atomic orbitals (gauge invariant atomic orbitals). Calculations of nuclear shieldings for eight molecules (H2O, H2S, CH4, N2, CO, HF, F2, and SO2) are presented and compared...

  17. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.

    Science.gov (United States)

    Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K; Chibotaru, Liviu F; Delcey, Mickaël G; De Vico, Luca; Fdez Galván, Ignacio; Ferré, Nicolas; Frutos, Luis Manuel; Gagliardi, Laura; Garavelli, Marco; Giussani, Angelo; Hoyer, Chad E; Li Manni, Giovanni; Lischka, Hans; Ma, Dongxia; Malmqvist, Per Åke; Müller, Thomas; Nenov, Artur; Olivucci, Massimo; Pedersen, Thomas Bondo; Peng, Daoling; Plasser, Felix; Pritchard, Ben; Reiher, Markus; Rivalta, Ivan; Schapiro, Igor; Segarra-Martí, Javier; Stenrup, Michael; Truhlar, Donald G; Ungur, Liviu; Valentini, Alessio; Vancoillie, Steven; Veryazov, Valera; Vysotskiy, Victor P; Weingart, Oliver; Zapata, Felipe; Lindh, Roland

    2016-02-15

    In this report, we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic properties, local and linear scaling methods for the Douglas-Kroll-Hess transformation, the generalized active space concept in MCSCF methods, a combination of multiconfigurational wave functions with density functional theory in the MC-PDFT method, additional methods for computation of magnetic properties, methods for diabatization, analytical gradients of state average complete active space SCF in association with density fitting, methods for constrained fragment optimization, large-scale parallel multireference configuration interaction including analytic gradients via the interface to the Columbus package, and approximations of the CASPT2 method to be used for computations of large systems. In addition, the report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm. Further, a module to run molecular dynamics simulations is added, two surface hopping algorithms are included to enable nonadiabatic calculations, and the DQ method for diabatization is added. Finally, we report on the subject of improvements with respects to alternative file options and parallelization. © 2015 Wiley Periodicals, Inc.

  18. Molecular wave function and effective adiabatic potentials calculated by extended multi-configuration time-dependent Hartree-Fock method

    Energy Technology Data Exchange (ETDEWEB)

    Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1, Hongo Bunkyo-ku, Tokyo, 113-0033 (Japan)

    2015-12-31

    We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understand dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.

  19. A multiconfigurational hybrid density-functional theory

    DEFF Research Database (Denmark)

    Sharkas, Kamal; Savin, Andreas; Jensen, Hans Jørgen Aagaard

    2012-01-01

    We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension ...

  20. Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method

    Science.gov (United States)

    Yoshizawa, Terutaka; Zou, Wenli; Cremer, Dieter

    2016-11-01

    The analytical energy gradient and Hessian of the two-component Normalized Elimination of the Small Component (2c-NESC) method with regard to the components of the electric field are derived and used to calculate spin-orbit coupling (SOC) corrected dipole moments and dipole polarizabilities of molecules, which contain elements with high atomic number. Calculated 2c-NESC dipole moments and isotropic polarizabilities agree well with the corresponding four-component-Dirac Hartree-Fock or density functional theory values. SOC corrections for the electrical properties are in general small, but become relevant for the accurate prediction of these properties when the molecules in question contain sixth and/or seventh period elements (e.g., the SO effect for At2 is about 10% of the 2c-NESC polarizability). The 2c-NESC changes in the electric molecular properties are rationalized in terms of spin-orbit splitting and SOC-induced mixing of frontier orbitals with the same j = l + s quantum numbers.

  1. Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method.

    Science.gov (United States)

    Yoshizawa, Terutaka; Zou, Wenli; Cremer, Dieter

    2016-11-14

    The analytical energy gradient and Hessian of the two-component Normalized Elimination of the Small Component (2c-NESC) method with regard to the components of the electric field are derived and used to calculate spin-orbit coupling (SOC) corrected dipole moments and dipole polarizabilities of molecules, which contain elements with high atomic number. Calculated 2c-NESC dipole moments and isotropic polarizabilities agree well with the corresponding four-component-Dirac Hartree-Fock or density functional theory values. SOC corrections for the electrical properties are in general small, but become relevant for the accurate prediction of these properties when the molecules in question contain sixth and/or seventh period elements (e.g., the SO effect for At 2 is about 10% of the 2c-NESC polarizability). The 2c-NESC changes in the electric molecular properties are rationalized in terms of spin-orbit splitting and SOC-induced mixing of frontier orbitals with the same j = l + s quantum numbers.

  2. ELSEPA—Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules

    Science.gov (United States)

    Salvat, Francesc; Jablonski, Aleksander; Powell, Cedric J.

    2005-01-01

    -103) obtained from multiconfiguration Dirac-Fock self-consistent calculations. For comparison purposes, three simple analytical approximations to the electron density of neutral atoms (corresponding to the Thomas-Fermi, the Thomas-Fermi-Dirac and the Dirac-Hartree-Fock-Slater models) are also included. For calculations of elastic scattering by ions, the electron density should be provided by the user. The exchange potential for electron scattering can be selected among three different analytical approximations (Thomas-Fermi, Furness-McCarthy, Riley-Truhlar). The offered options for the correlation-polarization potential are based on the empirical Buckingham potential. The imaginary absorption potential is calculated from the local-density approximation proposed by Salvat [Phys. Rev. A 68 (2003) 012708]. Program summaryTitle of program:ELSEPA Catalogue identifier: ADUS Program summary URL:http://cpc.cs.qub.ac.uk/cpc/summaries/ADUS Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland License provisions: none Computer for which the program is designed and others in which it is operable: Any computer with a FORTRAN 77 compiler Operating systems under which the program has been tested: Windows XP, Windows 2000, Debian GNU/Linux 3.0r0 (sarge) Compilers:Compaq Visual Fortran v6.5 (Windows); GNU FORTRAN, g77 (Windows and Linux) Programming language used: FORTRAN 77 No. of bits in a word: 32 Memory required to execute with typical data: 0.6 Mb No. of lines in distributed program, including test data, etc.:135 489 No. of bytes in distributed program, including test data, etc.: 1 280 006 Distribution format: tar.gz Keywords: Dirac partial-wave analysis, electron elastic scattering, positron elastic scattering, differential cross sections, momentum transfer cross sections, transport cross sections, scattering amplitudes, spin polarization, scattering by complex potentials, high-energy atomic screening functions Nature of the physical problem: The code

  3. Finite-field evaluation of the Lennard-Jones atom-wall interaction constant C3 for alkali-metal atoms

    International Nuclear Information System (INIS)

    Johnson, W.R.; Dzuba, V.A.; Safronova, U.I.; Safronova, M.S.

    2004-01-01

    A finite-field scaling method is applied to evaluate the Lennard-Jones interaction constant C 3 for alkali-metal atoms. The calculations are based on the relativistic single-double approximation in which single and double excitations of Dirac-Hartree-Fock wave functions are included to all orders in perturbation theory

  4. PLASMA DIAGNOSTIC POTENTIAL OF 2p4f IN N{sup +}—ACCURATE WAVELENGTHS AND OSCILLATOR STRENGTHS

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Xiaozhi [School of Physics Science and Nuclear Energy Engineering, Beihang University, Beijing 100191 (China); Li, Jiguang; Wang, Jianguo [Data Center for High Energy Density Physics, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China); Jönsson, Per, E-mail: Li_Jiguang@iapcm.ac.cn [Materials Science and Applied Mathematics, Malmö University, SE-20506 Malmö (Sweden)

    2015-03-10

    Radiative emission lines from nitrogen and its ions are often observed in nebula spectra, where the N{sup 2+} abundance can be inferred from lines of the 2p4f configuration. In addition, intensity ratios between lines of the 2p3p-2p3s and 2p4f-2p3d transition arrays can serve as temperature diagnostics. To aid abundance determinations and plasma diagnostics, wavelengths and oscillator strengths were calculated with high precision for electric dipole (E1) transitions from levels in the 2p4f configuration of N{sup +}. Electron correlation and relativistic effects, including the Breit interaction, were systematically taken into account within the framework of the multiconfiguration Dirac-Hartree-Fock method. Except for the 2p4f-2p4d transitions with quite large wavelengths and the two-electron-one-photon 2p4f-2s2p {sup 3} transitions, the uncertainties of the present calculations were controlled to within 3% and 5% for wavelengths and oscillator strengths, respectively. We also compared our results with other theoretical and experimental values when available. Discrepancies were found between our calculations and previous calculations due to the neglect of relativistic effects in the latter.

  5. The X-ray photoabsorption spectrum of potassium near the K-edge

    International Nuclear Information System (INIS)

    Azuma, Y.; Berry, H.G.; Cowan, P.L.; Gemmell, D.S.; LeBrun, T.

    1996-01-01

    The authors have used a heat-pipe target in an X-ray beam to obtain photoabsorption spectra of potassium at the K- and KM-edges, in the photon energy range 3,600 to 3,650 eV. Preliminary identifications of most of the peaks observed are made using Dirac Hartree-Fock calculations. They compare these results with those obtained previously in closed-shell rare gas absorption spectra

  6. Collinear laser spectroscopy of atomic cadmium

    CERN Document Server

    Frömmgen, Nadja; Bissell, Mark L.; Bieroń, Jacek; Blaum, Klaus; Cheal, Bradley; Flanagan, Kieran; Fritzsche, Stephan; Geppert, Christopher; Hammen, Michael; Kowalska, Magdalena; Kreim, Kim; Krieger, Andreas; Neugart, Rainer; Neyens, Gerda; Rajabali, Mustafa M.; Nörtershäuser, Wilfried; Papuga, Jasna; Yordanov, Deyan T.

    2015-01-01

    Hyperfine structure $A$ and $B$ factors of the atomic $5s\\,5p\\,\\; ^3\\rm{P}_2 \\rightarrow 5s\\,6s\\,\\; ^3\\rm{S}_1$ transition are determined from collinear laser spectroscopy data of $^{107-123}$Cd and $^{111m-123m}$Cd. Nuclear magnetic moments and electric quadrupole moments are extracted using reference dipole moments and calculated electric field gradients, respectively. The hyperfine structure anomaly for isotopes with $s_{1/2}$ and $d_{5/2}$ nuclear ground states and isomeric $h_{11/2}$ states is evaluated and a linear relationship is observed for all nuclear states except $s_{1/2}$. This corresponds to the Moskowitz-Lombardi rule that was established in the mercury region of the nuclear chart but in the case of cadmium the slope is distinctively smaller than for mercury. In total four atomic and ionic levels were analyzed and all of them exhibit a similar behaviour. The electric field gradient for the atomic $5s\\,5p\\,\\; ^3\\mathrm{P}_2$ level is derived from multi-configuration Dirac-Hartree-Fock calculatio...

  7. Application of relativistic distorted-wave method to electron-impact excitation of highly charged Fe XXIV ion embedded in weakly coupled plasmas

    Science.gov (United States)

    Chen, Zhanbin

    2018-05-01

    The process of excitation of highly charged Fe XXIV ion embedded in weakly coupled plasmas by electron impact is studied, together with the subsequent radiative decay. For the target structure, the calculation is performed using the multiconfiguration Dirac-Hartree-Fock method incorporating the Debye-Hückel potential for the electron-nucleus interaction. Fine-structure levels of the 1s22p and 1s2s2p configurations and the transition properties among these levels are presented over a wide range of screening parameters. For the collision dynamics, the distorted-wave method in the relativistic frame is adopted to include the effect of plasma background, in which the interparticle interactions in the system are described by screened interactions of the Debye-Hückel type. The continuum wave function of the projectile electron is obtained by solving the modified Dirac equations. The influence of plasma strength on the cross section, the linear polarization, and the angular distribution of x-ray photon emission are investigated in detail. Comparison of the present results with experimental data and other theoretical predictions, when available, is made.

  8. Multiconfigurational Green's function approaches in quantum chemistry

    International Nuclear Information System (INIS)

    Yeager, D.L.

    1984-01-01

    The author discusses multiconfigurational Green's function techniques and generalizations. In particular he is interested in developing and applying these techniques for isolated atoms and small molecules. Furthermore, he develops formalisms that are fairly clear, accurate, and capable of being applied to open-shell and highly-correlated systems as well as to closed-shell systems with little electronic correlation. The two kinds of Green's functions that this article discusses are the single-particle Green's function and the retarded two-time Green's function in the energy representation. The poles of the former give the ionization potentials and electron affinities while the poles of the latter give the excitation energies. The multiconfigurational approximations are known as the multiconfigurational electron propagator (MCEP) and the multiconfigurational time-dependent Hartree-Fock (MCTDHF) (also known as the multiconfigurational random phase approximation (MCRPA) or the multiconfigurational linear response), respectively. 44 references

  9. General multi-configuration Hartree--Fock program: MCHF77

    International Nuclear Information System (INIS)

    Fischer, C.F.

    1977-11-01

    This technical report contains a listing of a general program for multi-configuration Hartree--Fock (MCHF) calculations, including its documentation. Several examples are given showing how the program may be used. Typical output for several cases is also presented. This program has been tested over an extended period of time for a large variety of cases. This program is written for the IBM 360 or 370 in double-precision arithmetic

  10. Nucleon and isobar properties in a relativistic Hartree-Fock calculation with vector Richardson potential and various radial forms for scalar mass terms

    International Nuclear Information System (INIS)

    Dey, J.; Dey, M.; Mukhopadhyay, G.; Samanta, B.C.

    1989-01-01

    Mean field models of the nucleon and the delta are established with the two-quark vector Richardson potential along with various prescriptions for a running quark mass. This is taken to be a one-particle operator in the Dirac-Hartree Fock formalism. An effective density dependent one body potential U(ρ) for quarks at a given density ρ inside the nucleon is derived. It shows an interesting structure. Asymptotic freedom and confinement properties are built-in at high and low densities in U (ρ) and the model dependence is restricted to the intermediate desnsities. (author) [pt

  11. Theoretical hyperfine structures of 19F i and 17O i

    Science.gov (United States)

    Aourir, Nouria; Nemouchi, Messaoud; Godefroid, Michel; Jönsson, Per

    2018-03-01

    Multiconfiguration Hartree-Fock (MCHF) and multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations are performed for the 2 p5P2o , 2 p4(3P ) 3 s 4P , 2 p4(3P ) 3 s 2P , and 2 p4(3P ) 3 p 4So states of 19F i to determine their hyperfine constants. Several computing strategies are considered to investigate electron correlation and relativistic effects. High-order correlation contributions are included in MCHF calculations based on single and double multireference expansions. The largest components of the single reference MCHF wave functions are selected to define the multireference (MR) sets. In this scheme, relativistic corrections are evaluated in the Breit-Pauli approximation. A similar strategy is used for the calculation of MCDHF relativistic wave functions and hyperfine parameters. While correlation and relativistic corrections are found to be rather small for the ground state, we highlight large relativistic effects on the hyperfine constant A3 /2 of 2 p4(3P ) 3 p 4So and, to a lesser extent, on A1 /2 of 2 p4(3P ) 3 s 4P . As expected for such a light system, electron correlation effects dominate over relativity in the calculation of the hyperfine interaction of all other levels considered. We also revisit the hyperfine constants of 2 p3(4S ) 3 s S5o and 2 p3(4S ) 3 p 5P in 17O using similar strategies. The results are found to be in excellent agreement with experiment.

  12. Towards a multiconfigurational method of increments

    Science.gov (United States)

    Fertitta, E.; Koch, D.; Paulus, B.; Barcza, G.; Legeza, Ö.

    2018-06-01

    The method of increments (MoI) allows one to successfully calculate cohesive energies of bulk materials with high accuracy, but it encounters difficulties when calculating dissociation curves. The reason is that its standard formalism is based on a single Hartree-Fock (HF) configuration whose orbitals are localised and used for the many-body expansion. In situations where HF does not allow a size-consistent description of the dissociation, the MoI cannot be guaranteed to yield proper results either. Herein, we address the problem by employing a size-consistent multiconfigurational reference for the MoI formalism. This leads to a matrix equation where a coupling derived by the reference itself is employed. In principle, such an approach allows one to evaluate approximate values for the ground as well as excited states energies. While the latter are accurate close to the avoided crossing only, the ground state results are very promising for the whole dissociation curve, as shown by the comparison with density matrix renormalisation group benchmarks. We tested this two-state constant-coupling MoI on beryllium rings of different sizes and studied the error introduced by the constant coupling.

  13. Multiconfiguration Dirac-Fock method for atomic structure

    International Nuclear Information System (INIS)

    Sasaki, Ken

    1982-02-01

    The multiconfiguration Dirac-Fock method for calculating the atomic structure is reviewed in some detail. Being more comprehensive than the ones introduced in Desclaux's paper, the mathematical formulae derived in this review are more helpful to trace the thread of ideas and understand the algorithm in Desclaux's computer program which embodied the method. A detailed analysis is made on the restrictions on how the program is used, that is, on the fact that it does not apply to the problem where the configuration mixing occurs via the one-electron Hamiltonian. Finally, in conclusion, a way to overcome the difficulty is suggested. (author)

  14. Selection of active spaces for multiconfigurational wavefunctions

    Energy Technology Data Exchange (ETDEWEB)

    Keller, Sebastian; Boguslawski, Katharina; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch [Laboratorium für Physikalische Chemie, ETH Zürich, Vladimir-Prelog-Weg 2, CH-8093 Zürich (Switzerland); Janowski, Tomasz; Pulay, Peter, E-mail: pulay@uark.edu [Department of Chemistry and Biochemistry, Fulbright College of Arts and Sciences, University of Arkansas, Fayetteville, Arkansas 72701 (United States)

    2015-06-28

    The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved problem. The usual procedures start with a multiconfigurational (usually a Complete Active Space, CAS) wavefunction which accounts for static correlation and add dynamical correlation by perturbation theory, configuration interaction, or coupled cluster expansion. This procedure requires the correct selection of the active space. Intuitive methods are unreliable for complex systems. The inexpensive black-box unrestricted natural orbital (UNO) criterion postulates that the Unrestricted Hartree-Fock (UHF) charge natural orbitals with fractional occupancy (e.g., between 0.02 and 1.98) constitute the active space. UNOs generally approximate the CAS orbitals so well that the orbital optimization in CAS Self-Consistent Field (CASSCF) may be omitted, resulting in the inexpensive UNO-CAS method. A rigorous testing of the UNO criterion requires comparison with approximate full configuration interaction wavefunctions. This became feasible with the advent of Density Matrix Renormalization Group (DMRG) methods which can approximate highly correlated wavefunctions at affordable cost. We have compared active orbital occupancies in UNO-CAS and CASSCF calculations with DMRG in a number of strongly correlated molecules: compounds of electronegative atoms (F{sub 2}, ozone, and NO{sub 2}), polyenes, aromatic molecules (naphthalene, azulene, anthracene, and nitrobenzene), radicals (phenoxy and benzyl), diradicals (o-, m-, and p-benzyne), and transition metal compounds (nickel-acetylene and Cr{sub 2}). The UNO criterion works well in these cases. Other symmetry breaking solutions, with the possible exception of spatial symmetry, do not appear to be essential to generate the correct active space. In the case of multiple UHF solutions, the natural orbitals of the average UHF density should be used. The problems of the UNO criterion and their potential solutions

  15. Selection of active spaces for multiconfigurational wavefunctions

    International Nuclear Information System (INIS)

    Keller, Sebastian; Boguslawski, Katharina; Reiher, Markus; Janowski, Tomasz; Pulay, Peter

    2015-01-01

    The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved problem. The usual procedures start with a multiconfigurational (usually a Complete Active Space, CAS) wavefunction which accounts for static correlation and add dynamical correlation by perturbation theory, configuration interaction, or coupled cluster expansion. This procedure requires the correct selection of the active space. Intuitive methods are unreliable for complex systems. The inexpensive black-box unrestricted natural orbital (UNO) criterion postulates that the Unrestricted Hartree-Fock (UHF) charge natural orbitals with fractional occupancy (e.g., between 0.02 and 1.98) constitute the active space. UNOs generally approximate the CAS orbitals so well that the orbital optimization in CAS Self-Consistent Field (CASSCF) may be omitted, resulting in the inexpensive UNO-CAS method. A rigorous testing of the UNO criterion requires comparison with approximate full configuration interaction wavefunctions. This became feasible with the advent of Density Matrix Renormalization Group (DMRG) methods which can approximate highly correlated wavefunctions at affordable cost. We have compared active orbital occupancies in UNO-CAS and CASSCF calculations with DMRG in a number of strongly correlated molecules: compounds of electronegative atoms (F 2 , ozone, and NO 2 ), polyenes, aromatic molecules (naphthalene, azulene, anthracene, and nitrobenzene), radicals (phenoxy and benzyl), diradicals (o-, m-, and p-benzyne), and transition metal compounds (nickel-acetylene and Cr 2 ). The UNO criterion works well in these cases. Other symmetry breaking solutions, with the possible exception of spatial symmetry, do not appear to be essential to generate the correct active space. In the case of multiple UHF solutions, the natural orbitals of the average UHF density should be used. The problems of the UNO criterion and their potential solutions are discussed

  16. Selection of active spaces for multiconfigurational wavefunctions

    Science.gov (United States)

    Keller, Sebastian; Boguslawski, Katharina; Janowski, Tomasz; Reiher, Markus; Pulay, Peter

    2015-06-01

    The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved problem. The usual procedures start with a multiconfigurational (usually a Complete Active Space, CAS) wavefunction which accounts for static correlation and add dynamical correlation by perturbation theory, configuration interaction, or coupled cluster expansion. This procedure requires the correct selection of the active space. Intuitive methods are unreliable for complex systems. The inexpensive black-box unrestricted natural orbital (UNO) criterion postulates that the Unrestricted Hartree-Fock (UHF) charge natural orbitals with fractional occupancy (e.g., between 0.02 and 1.98) constitute the active space. UNOs generally approximate the CAS orbitals so well that the orbital optimization in CAS Self-Consistent Field (CASSCF) may be omitted, resulting in the inexpensive UNO-CAS method. A rigorous testing of the UNO criterion requires comparison with approximate full configuration interaction wavefunctions. This became feasible with the advent of Density Matrix Renormalization Group (DMRG) methods which can approximate highly correlated wavefunctions at affordable cost. We have compared active orbital occupancies in UNO-CAS and CASSCF calculations with DMRG in a number of strongly correlated molecules: compounds of electronegative atoms (F2, ozone, and NO2), polyenes, aromatic molecules (naphthalene, azulene, anthracene, and nitrobenzene), radicals (phenoxy and benzyl), diradicals (o-, m-, and p-benzyne), and transition metal compounds (nickel-acetylene and Cr2). The UNO criterion works well in these cases. Other symmetry breaking solutions, with the possible exception of spatial symmetry, do not appear to be essential to generate the correct active space. In the case of multiple UHF solutions, the natural orbitals of the average UHF density should be used. The problems of the UNO criterion and their potential solutions are discussed

  17. Relativistic four-component multiconfigurational self-consistent-field theory for molecules

    DEFF Research Database (Denmark)

    Jensen, Hans Jørgen Aa; Dyall, Kenneth G.; Saue, Trond

    1996-01-01

    A formalism for relativistic four-component multiconfigurational self-consistent-field calculations on molecules is presented. The formalism parallels a direct second-order restricted-step algorithm developed for nonrelativistic molecular calculations. The presentation here focuses on the differe......A formalism for relativistic four-component multiconfigurational self-consistent-field calculations on molecules is presented. The formalism parallels a direct second-order restricted-step algorithm developed for nonrelativistic molecular calculations. The presentation here focuses...... the memory used by the largest nonrelativistic calculation in the equivalent basis, due to the complex arithmetic. The feasibility of the calculations is then determined more by the disk space for storage of integrals and N-particle expansion vectors....

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

    Science.gov (United States)

    Luo, Sijie; Truhlar, Donald G

    2013-12-10

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

  19. Predicted NMR properties of noble gas hydride cations RgH +

    Science.gov (United States)

    Cukras, Janusz; Sadlej, Joanna

    2008-12-01

    The NMR shielding constants and, for the first time, the spin-spin coupling constants of Rg and H in RgH + compounds for Rg = Ne, Ar, Kr, Xe have been investigated by non-relativistic Hartree-Fock (HF) and relativistic Dirac-Hartree-Fock (DHF) methods. Electron-correlation effects have been furthermore calculated using SOPPA and CCSD at the non-relativistic level. The correlation effects are large on both parameters and opposite to the relativistic effects. The results indicate that both the relativistic and correlation effects need to be taken into account in a quantitative computations, especially in the case of the spin-spin coupling constants.

  20. Analytic structure of solutions to multiconfiguration equations

    Energy Technology Data Exchange (ETDEWEB)

    Fournais, Soeren [Department of Mathematical Sciences, University of Aarhus, Ny Munkegade, Building 1530, DK-8000 Arhus C (Denmark); Hoffmann-Ostenhof, Maria [Fakultaet fuer Mathematik, Universitaet Wien, Nordbergstrasse 15, A-1090 Vienna (Austria); Hoffmann-Ostenhof, Thomas [Institut fuer Theoretische Chemie, Waehringerstrasse 17, Universitaet Wien, A-1090 Vienna (Austria); Soerensen, Thomas Oestergaard [Department of Mathematics, Imperial College London, Huxley Building, 180 Queen' s Gate, London SW7 2AZ (United Kingdom)], E-mail: fournais@imf.au.dk, E-mail: Maria.Hoffmann-Ostenhof@univie.ac.at, E-mail: thoffman@esi.ac.at, E-mail: t.sorensen@imperial.ac.uk

    2009-08-07

    We study the regularity at the positions of the (fixed) nuclei of solutions to (non-relativistic) multiconfiguration equations (including Hartree-Fock) of Coulomb systems. We prove the following: let {l_brace}{psi}{sub 1}, ..., {psi}{sub M}{r_brace} be any solution to the rank-M multiconfiguration equations for a molecule with L fixed nuclei at R{sub 1},...,R{sub L} element of R{sup 3}. Then, for any j in {l_brace}1, ..., M{r_brace}, k in {l_brace}1, ..., L{r_brace}, there exists a neighborhood U{sub j,k} subset or equal R{sup 3} of R{sub k}, and functions {psi}{sup (1)}{sub j,k}, {psi}{sup (2)}{sub j,k}, real analytic in U{sub j,k}, such that {phi}{sub j}(x)={phi}{sub j,k}{sup (1)}(x)+|x-R{sub k}|{phi}{sub j,k}{sup (2)}(x), x element of U{sub j,k}. A similar result holds for the corresponding electron density. The proof uses the Kustaanheimo-Stiefel transformation, as applied in [9] to the study of the eigenfunctions of the Schroedinger operator of atoms and molecules near two-particle coalescence points.

  1. Testing the multi-configuration time-dependent Hartree-Fock method

    International Nuclear Information System (INIS)

    Zanghellini, Juergen; Kitzler, Markus; Brabec, Thomas; Scrinzi, Armin

    2004-01-01

    We test the multi-configuration time-dependent Hartree-Fock method as a new approach towards the numerical calculation of dynamical processes in multi-electron systems using the harmonic quantum dot and one-dimensional helium in strong laser pulses as models. We find rapid convergence for quantities such as ground-state population, correlation coefficient and single ionization towards the exact results. The method converges, where the time-dependent Hartree-Fock method fails qualitatively

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

    Science.gov (United States)

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

    2015-01-13

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

  3. Decamethylytterbocene Complexes of Bipyridines and Diazabutadienes: Multiconfigurational Ground States and Open-Shell Singlet Formation

    Energy Technology Data Exchange (ETDEWEB)

    Booth, Corwin H.; Walter, Marc D.; Kazhdan, Daniel; Hu, Yung-Jin; Lukens, Wayne W.; Bauer, Eric D.; Maron, Laurent; Eisenstein, Odile; Andersen, Richard A.

    2009-04-22

    Partial ytterbium f-orbital occupancy (i.e., intermediate valence) and open-shell singlet formation are established for a variety of bipyridine and diazabutadiene adducts with decamethylytterbocene, (C5Me5)2Yb, abbreviated as Cp*2Yb. Data used to support this claim include ytterbium valence measurements using Yb LIII-edge X-ray absorption near-edge structure spectroscopy, magnetic susceptibility, and complete active space self-consistent field (CASSCF) multiconfigurational calculations, as well as structural measurements compared to density functional theory calculations. The CASSCF calculations indicate that the intermediate valence is the result of a multiconfigurational ground-state wave function that has both an open-shell singlet f13(?*)1, where pi* is the lowest unoccupied molecular orbital of the bipyridine or dpiazabutadiene ligands, and a closed-shell singlet f14 component. A number of other competing theories for the unusual magnetism in these materials are ruled out by the lack of temperature dependence of the measured intermediate valence. These results have implications for understanding chemical bonding not only in organolanthanide complexes but also for f-element chemistry in general, as well as understanding magnetic interactions in nanoparticles and devices.

  4. Decomposition of the configuration-interaction coefficients in the multiconfiguration time-dependent Hartree-Fock method

    Energy Technology Data Exchange (ETDEWEB)

    Lötstedt, Erik, E-mail: lotstedt@chem.s.u-tokyo.ac.jp; Kato, Tsuyoshi; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan)

    2016-04-21

    An approximate implementation of the multiconfiguration time-dependent Hartree-Fock method is proposed, in which the matrix of configuration-interaction coefficients is decomposed into a product of matrices of smaller dimension. The applicability of this method in which all the configurations are kept in the expansion of the wave function, while the configuration-interaction coefficients are approximately calculated, is discussed by showing the results on three model systems: a one-dimensional model of a beryllium atom, a one-dimensional model of a carbon atom, and a one-dimensional model of a chain of four hydrogen atoms. The time-dependent electronic dynamics induced by a few-cycle, long-wavelength laser pulse is found to be well described at a lower computational cost compared to the standard multiconfiguration time-dependent Hartree-Fock treatment. Drawbacks of the method are also discussed.

  5. Extension of the multiconfiguration Hartree-Fock program for continuum functions

    International Nuclear Information System (INIS)

    Fischer, C.F.; Saha, H.P.

    1984-01-01

    The wave function of an outer electron coupled to a core, possibly with correlation included in the core, is similar to a multiconfiguration Hartree-Fock (MCHF) wavefunction, except that the radial function of the electron is a continuum function, and different numerical procedures are required for determining it. Only a single continuum function is allowed, and the orbitals defining the wave function of the core and bound channels are assumed to be fixed. The coefficients in the expansion of the wave function of the core are also fixed and are the result of a bound state calculation for the core. Under these assumptions, the equation for the radial wave function of the electron is solved iteratively. The asymptotic phase shift is evaluated. In order to test the accuracy of the procedure, calculations were performed for the scattering of electrons by neutral hydrogen. Some results of a photo-ionization calculation are compared, and for an electron transition in nitrogen

  6. Measuring multi-configurational character by orbital entanglement

    Science.gov (United States)

    Stein, Christopher J.; Reiher, Markus

    2017-09-01

    One of the most critical tasks at the very beginning of a quantum chemical investigation is the choice of either a multi- or single-configurational method. Naturally, many proposals exist to define a suitable diagnostic of the multi-configurational character for various types of wave functions in order to assist this crucial decision. Here, we present a new orbital-entanglement-based multi-configurational diagnostic termed Zs(1). The correspondence of orbital entanglement and static (or non-dynamic) electron correlation permits the definition of such a diagnostic. We chose our diagnostic to meet important requirements such as well-defined limits for pure single-configurational and multi-configurational wave functions. The Zs(1) diagnostic can be evaluated from a partially converged, but qualitatively correct, and therefore inexpensive density matrix renormalisation group wave function as in our recently presented automated active orbital selection protocol. Its robustness and the fact that it can be evaluated at low cost make this diagnostic a practical tool for routine applications.

  7. Approximate relativistic corrections to atomic radial wave functions

    International Nuclear Information System (INIS)

    Cowan, R.D.; Griffin, D.C.

    1976-01-01

    The mass-velocity and Darwin terms of the one-electron-atom Pauli equation have been added to the Hartree-Fock differential equations by using the HX formula to calculate a local central field potential for use in these terms. Introduction of the quantum number j is avoided by omitting the spin-orbit term of the Pauli equation. The major relativistic effects, both direct and indirect, are thereby incorporated into the wave functions, while allowing retention of the commonly used nonrelativistic formulation of energy level calculations. The improvement afforded in calculated total binding energies, excitation energies, spin-orbit parameters, and expectation values of r/sub m/ is comparable with that provided by fully relativistic Dirac-Hartree-Fock calculations

  8. The numerical multiconfiguration self-consistent field approach for atoms

    International Nuclear Information System (INIS)

    Stiehler, Johannes

    1995-12-01

    The dissertation uses the Multiconfiguration Self-Consistent Field Approach to specify the electronic wave function of N electron atoms in a static electrical field. It presents numerical approaches to describe the wave functions and introduces new methods to compute the numerical Fock equations. Based on results computed with an implemented computer program the universal application, flexibility and high numerical precision of the presented approach is shown. RHF results and for the first time MCSCF results for polarizabilities and hyperpolarizabilities of various states of the atoms He to Kr are discussed. In addition, an application to interpret a plasma spectrum of gallium is presented. (orig.)

  9. Multiconfigurational self-consistent reaction field theory for nonequilibrium solvation

    DEFF Research Database (Denmark)

    Mikkelsen, Kurt V.; Cesar, Amary; Ågren, Hans

    1995-01-01

    electronic structure whereas the inertial polarization vector is not necessarily in equilibrium with the actual electronic structure. The electronic structure of the compound is described by a correlated electronic wave function - a multiconfigurational self-consistent field (MCSCF) wave function. This wave......, open-shell, excited, and transition states. We demonstrate the theory by computing solvatochromatic shifts in optical/UV spectra of some small molecules and electron ionization and electron detachment energies of the benzene molecule. It is shown that the dependency of the solvent induced affinity...

  10. Electronic structure of molecules using relativistic effective core potentials

    International Nuclear Information System (INIS)

    Hay, P.J.

    1981-01-01

    Starting with one-component Cowan-Griffin relativistic Hartree-Fock orbitals, which successfully incorporate the mass-velocity and Darwin terms present in more complicated wavefunctions such as Dirac-Hartree-Fock, one can derive relativistic effective core potentials (RECP's) to carry out molecular calculations. These potentials implicitly include the dominant relativistic terms for molecules while allowing one to use the traditional quantum chemical techniques for studying the electronic structure of molecules. The effects of spin-orbit coupling can then be included using orbitals from such calculations using an effective 1-electron, 1-center spin-orbit operator. Applications to molecular systems involving heavy atoms, show good agreement with available spectroscopic data on molecular geometries and excitation energies

  11. Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer

    DEFF Research Database (Denmark)

    Hanni, Matti; Lantto, Perttu; Ilias, Miroslav

    2007-01-01

    Relativistic effects on the 129Xe nuclear magnetic resonance shielding and 131Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe2 system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method. The intermolecular...... interaction-induced binary chemical shift d, the anisotropy of the shielding tensor ?s, and the NQC constant along the internuclear axis ?ll are calculated as a function of the internuclear distance. DHF shielding calculations are carried out using gauge-including atomic orbitals. For comparison, the full...... is obtained for d and ?s in Xe2. For these properties, the currently most complete theoretical description is obtained by a piecewise approximation where the uncorrelated relativistic DHF results obtained close to the basis-set limit are corrected, on the one hand, for NR correlation effects and, on the other...

  12. Effect of different electron elastic-scattering cross sections on inelastic mean free paths obtained from elastic-backscattering experiments

    International Nuclear Information System (INIS)

    Jablonskiz, A.; Salvatz, F.; Powellz, C.J.

    2004-01-01

    Inelastic mean free paths (IMFPs) of electrons with energies between 100 eV and 5,000 eV have been frequently obtained from measurements of elastic-backscattering probabilities for different specimen materials. A calculation of these probabilities is also required to determine IMFPs. We report calculations of elastic-backscattering probabilities for gold at energies of 100 eV and 500 eV with differential elastic-scattering cross sections obtained from the Thomas-Fermi-Dirac potential and the more reliable Dirac-Hartree-Fock potential. For two representative experimental configurations, the average deviation between IMFPs obtained with cross sections from the two potentials was 11.4 %. (author)

  13. Multiple ionization effects in atomic collisions in the K-L matching region

    International Nuclear Information System (INIS)

    Piticu, I.; Ciortea, C.; Dumitriu, D.; Enulescu, A.; Fluerasu, D.; Szilagyi, S.Z.; Zoran, V.; Bucur, B.I.

    1994-01-01

    The multiple ionization effect in the determination of 3dσ vacancy production cross sections and sharing probabilities in asymmetric quasimolecular collisions near K-L level matching, for the collision systems Fe, Co, Ni, and Cu + Bi in the energy range 0.25 - 1.75 MeV/u have been studied. The experimental energy and intensity shifts of some projectile and target X-ray lines, as well as Dirac-Hartree-Fock calculations, have been used to estimate average single particle probabilities for multiple ionization of projectile L- and target M-shells. Using these estimates and a standard procedure, the experimental 3dσ vacancy production cross sections and sharing probabilities have been corrected for multiple ionization. The influence of the multiple ionization-induced increase in binding energy of the molecular orbitals implied in vacancy sharing is discussed. (Author)

  14. Generalized molecular orbital theory: a limited multiconfiguration self-consistent-field-theory

    International Nuclear Information System (INIS)

    Hall, M.B.

    1981-01-01

    The generalized molecular orbital (GMO) approach is a limited type of multiconfiguration self-consistent-field (MCSCF) calculation which divides the orbitals of a closed shell molecule into four shells: doubly occupied, strongly occupied, weakly occupied, and unoccupied. The orbitals within each shell have the same occupation number and are associated with the same Fock operator. Thus, the orbital optimization is ideally suited to solution via a coupling operator. The determination of the orbitals is followed by a configuration interaction (CI) calculation within the strongly and weakly occupied shells. Results for BH 3 show a striking similarity between the GMO's and the natural orbitals (NO's) from an all singles and doubles CI calculation. Although the GMO approach would not be accurate for an entire potential surface, results for spectroscopic constants of N 2 show that it is suitable near the equilibrium geometry. This paper describes the use of the GMO technique to determine the primary orbital space, but a potentially important application may be in the determination of a secondary orbital space following a more accurate MCSCF determination of the primary space

  15. Decamethylytterbocene complexes of bipyridines and diazabutadines: multiconfigurational ground states and open-shell singlet formation

    Energy Technology Data Exchange (ETDEWEB)

    Bauer, Eric D [Los Alamos National Laboratory; Booth, C H [LBNL; Walter, M D [LBNL; Kazhdan, D [LBNL; Hu, Y - J [LBNL; Lukens, Wayne [LBNL; Maron, Laurent [INSA TOULOUSE; Eisentein, Odile [UNIV MONTPELLIER 2; Anderson, Richard [LBNL

    2009-01-01

    Partial ytterbium f-orbital occupancy (i.e. intermediate valence) and open-shell singlet Draft 12/formation are established for a variety of bipyridine and diazabutadiene adducts to decamethylytterbocene, (C{sub 5}Me{sub 5}){sub 2}Yb or Cp*{sub 2}Yb. Data used to support this claim includes ytterbium valence measurements using Yb Lm-edge x-ray absorption near-edge structure (XANES) spectroscopy, magnetic susceptibility and Complete Active Space Self-Consistent Field (CASSCF) multi configurational calculations, as well as structural measurements compared to density-functional theory (DFT) calculations. The CASSCF calculations indicate that the intermediate valence is the result of a multiconfigurational ground state wave function that has both an open-shell singlet f{sup 13} and a closed-shell singlet f{sup 14} component. A number of other competing theories for the unusual magnetism in these materials are ruled out by the presence of intermediate valence and its lack of any significant temperature dependence. These results have implications for understanding chemical bonding not only in organolanthanide complexes, but also for organometallic chemistry in general, as well as understanding magnetic interactions in nanopartic1es and devices.

  16. Ab Initio Calculations of Oxosulfatovanadates

    DEFF Research Database (Denmark)

    Frøberg, Torben; Johansen, Helge

    1996-01-01

    Restricted Hartree-Fock and multi-configurational self-consistent-field calculations together with secondorder perturbation theory have been used to study the geometry, the electron density, and the electronicspectrum of (VO2SO4)-. A bidentate sulphate attachment to vanadium was found to be stabl...

  17. Generalized Møller-Plesset Multiconfiguration Perturbation Theory Applied to an Open-Shell Antisymmetric Product of Strongly Orthogonal Geminals Reference Wave Function.

    Science.gov (United States)

    Tarumi, Moto; Kobayashi, Masato; Nakai, Hiromi

    2012-11-13

    The antisymmetric product of strongly orthogonal geminals (APSG) method is a wave function theory that can effectively treat the static electron correlation. Recently, we proposed the open-shell APSG method using one-electron orbitals for open-shell parts. In this paper, we have extended the perturbation correction to the open-shell APSG calculations through Møller-Plesset-type multiconfiguration perturbation theory (MP-MCPT). Numerical applications demonstrate that the present open-shell MP-MCPT can reasonably reproduce the dissociation energies or equilibrium distances for open-shell systems.

  18. Multi-configuration time-dependent density-functional theory based on range separation

    DEFF Research Database (Denmark)

    Fromager, E.; Knecht, S.; Jensen, Hans Jørgen Aagaard

    2013-01-01

    Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range Multi-Configuration- Self-Consistent Field (MCSCF) treatment with an adiabatic short...... (srGGA) approximations. As expected, when modeling long-range interactions with the MCSCF model instead of the adiabatic Buijse-Baerends density-matrix functional as recently proposed by Pernal [J. Chem. Phys. 136, 184105 (2012)10.1063/1.4712019], the description of both the 1D doubly-excited state...

  19. On the universality of the long-/short-range separation in multiconfigurational density-functional theory

    Science.gov (United States)

    Fromager, Emmanuel; Toulouse, Julien; Jensen, Hans Jørgen Aa.

    2007-02-01

    In many cases, the dynamic correlation can be calculated quite accurately and at a fairly low computational cost in Kohn-Sham density-functional theory (KS-DFT), using current standard approximate functionals. However, in general, KS-DFT does not treat static correlation effects (near degeneracy) adequately which, on the other hand, can be described in wave-function theory (WFT), for example, with a multiconfigurational self-consistent field (MCSCF) model. It is therefore of high interest to develop a hybrid model which combines the best of both WFT and DFT approaches. The merge of WFT and DFT can be achieved by splitting the two-electron interaction into long-range and short-range parts. The long-range part is then treated by WFT and the short-range part by DFT. In this work the authors consider the so-called "erf" long-range interaction erf(μr12)/r12, which is based on the standard error function, and where μ is a free parameter which controls the range of the long-/short-range decomposition. In order to formulate a general method, they propose a recipe for the definition of an optimal μopt parameter, which is independent of the approximate short-range functional and the approximate wave function, and they discuss its universality. Calculations on a test set consisting of He, Be, Ne, Mg, H2, N2, and H2O yield μopt≈0.4a.u.. A similar analysis on other types of test systems such as actinide compounds is currently in progress. Using the value of 0.4a.u. for μ, encouraging results are obtained with the hybrid MCSCF-DFT method for the dissociation energies of H2, N2, and H2O, with both short-range local-density approximation and PBE-type functionals.

  20. Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory.

    Science.gov (United States)

    Stoyanova, Alexandrina; Teale, Andrew M; Toulouse, Julien; Helgaker, Trygve; Fromager, Emmanuel

    2013-10-07

    The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new decomposition of the short-range exchange-correlation energy relies on the auxiliary long-range interacting wavefunction rather than the Kohn-Sham (KS) determinant. The advantage, relative to the traditional KS decomposition, is that the wavefunction part of the energy is now computed with the regular (fully interacting) Hamiltonian. One potential drawback is that, because of double counting, the wavefunction used to compute the energy cannot be obtained by minimizing the energy expression with respect to the wavefunction parameters. The problem is overcome by using short-range optimized effective potentials (OEPs). The resulting combination of OEP techniques with wavefunction theory has been investigated in this work, at the Hartree-Fock (HF) and multi-configuration self-consistent-field (MCSCF) levels. In the HF case, an analytical expression for the energy gradient has been derived and implemented. Calculations have been performed within the short-range local density approximation on H2, N2, Li2, and H2O. Significant improvements in binding energies are obtained with the new decomposition of the short-range energy. The importance of optimizing the short-range OEP at the MCSCF level when static correlation becomes significant has also been demonstrated for H2, using a finite-difference gradient. The implementation of the analytical gradient for MCSCF wavefunctions is currently in progress.

  1. Correlation effects on transition probabilities in Mo vi

    International Nuclear Information System (INIS)

    Froese Fischer, Charlotte

    2011-01-01

    The effect of correlation on transition probabilities for transitions in Mo vi from 4p 6 4d 2 D and 4p 6 5s 2 S to 4p 6 4f, 4p 6 5p, 4p 6 5f, 4p 5 4d 2 with J = 1/2-7/2 is investigated. Non-relativistic correlation studies show the near degeneracy of 4p 5 4d 2 ( 3 F) 2 F o and 4p 5 4d 2 ( 1 G) 2 F o configuration state functions and their strong interaction with 4p 6 5f 2 F o . The multiconfiguration Dirac-Hartree-Fock method is used to include relativistic effects and correlation simultaneously. Wavefunction composition is compared with other theory and with the least-squares fitted values recently published by Reader (2010 J. Phys. B: At. Mol. Opt. Phys. 43 074024). Transition probability data are provided along with data required for accessing accuracy. Results are compared with other published values.

  2. Using a pruned, nondirect product basis in conjunction with the multi-configuration time-dependent Hartree (MCTDH) method

    Energy Technology Data Exchange (ETDEWEB)

    Wodraszka, Robert, E-mail: Robert.Wodraszka@chem.queensu.ca; Carrington, Tucker, E-mail: Tucker.Carrington@queensu.ca [Department of Chemistry, Queen’s University, Kingston, Ontario K7L 3N6 (Canada)

    2016-07-28

    In this paper, we propose a pruned, nondirect product multi-configuration time dependent Hartree (MCTDH) method for solving the Schrödinger equation. MCTDH uses optimized 1D basis functions, called single particle functions, but the size of the standard direct product MCTDH basis scales exponentially with D, the number of coordinates. We compare the pruned approach to standard MCTDH calculations for basis sizes small enough that the latter are possible and demonstrate that pruning the basis reduces the CPU cost of computing vibrational energy levels of acetonitrile (D = 12) by more than two orders of magnitude. Using the pruned method, it is possible to do calculations with larger bases, for which the cost of standard MCTDH calculations is prohibitive. Pruning the basis complicates the evaluation of matrix-vector products. In this paper, they are done term by term for a sum-of-products Hamiltonian. When no attempt is made to exploit the fact that matrices representing some of the factors of a term are identity matrices, one needs only to carefully constrain indices. In this paper, we develop new ideas that make it possible to further reduce the CPU time by exploiting identity matrices.

  3. A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide

    International Nuclear Information System (INIS)

    Meng, Qingyong; Meyer, Hans-Dieter

    2014-01-01

    Employing the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method in conjunction with the multistate multimode vibronic coupling Hamiltonian (MMVCH) model, we perform a full dimensional (9D) quantum dynamical study on the simplest Criegee intermediate, formaldehyde oxide, in five lower-lying singlet electronic states. The ultraviolet (UV) spectrum is then simulated by a Fourier transform of the auto-correlation function. The MMVCH model is built based on extensive MRCI(8e,8o)/aug-cc-pVTZ calculations. To ensure a fast convergence of the final calculations, a large number of ML-MCTDH test calculations is performed to find an appropriate multilayer separations (ML-trees) of the ML-MCTDH nuclear wave functions, and the dynamical calculations are carefully checked to ensure that the calculations are well converged. To compare the computational efficiency, standard MCTDH simulations using the same Hamiltonian are also performed. A comparison of the MCTDH and ML-MCTDH calculations shows that even for the present not-too-large system (9D here) the ML-MCTDH calculations can save a considerable amount of computational resources while producing identical spectra as the MCTDH calculations. Furthermore, the present theoretical B ~ 1 A ′ ←X ~ 1 A ′ UV spectral band and the corresponding experimental measurements [J. M. Beames, F. Liu, L. Lu, and M. I. Lester, J. Am. Chem. Soc. 134, 20045–20048 (2012); L. Sheps, J. Phys. Chem. Lett. 4, 4201–4205 (2013); W.-L. Ting, Y.-H. Chen, W. Chao, M. C. Smith, and J. J.-M. Lin, Phys. Chem. Chem. Phys. 16, 10438–10443 (2014)] are discussed. To the best of our knowledge, this is the first theoretical UV spectrum simulated for this molecule including nuclear motion beyond an adiabatic harmonic approximation

  4. The numerical multiconfiguration self-consistent field approach for atoms; Der numerische Multiconfiguration Self-Consistent Field-Ansatz fuer Atome

    Energy Technology Data Exchange (ETDEWEB)

    Stiehler, Johannes

    1995-12-15

    The dissertation uses the Multiconfiguration Self-Consistent Field Approach to specify the electronic wave function of N electron atoms in a static electrical field. It presents numerical approaches to describe the wave functions and introduces new methods to compute the numerical Fock equations. Based on results computed with an implemented computer program the universal application, flexibility and high numerical precision of the presented approach is shown. RHF results and for the first time MCSCF results for polarizabilities and hyperpolarizabilities of various states of the atoms He to Kr are discussed. In addition, an application to interpret a plasma spectrum of gallium is presented. (orig.)

  5. Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Olsen, Jógvan Magnus Haugaard; Knecht, Stefan

    2015-01-01

    . To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality......We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE......-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory...

  6. Multiconfiguration hartree-fock theory for pseudorelativistic systems: The time-dependent case

    KAUST Repository

    Hajaiej, Hichem

    2014-03-01

    In [Setting and analysis of the multi-configuration time-dependent Hartree-Fock equations, Arch. Ration. Mech. Anal. 198 (2010) 273-330] the third author has studied in collaboration with Bardos, Catto and Mauser the nonrelativistic multiconfiguration time-dependent Hartree-Fock system of equations arising in the modeling of molecular dynamics. In this paper, we extend the previous work to the case of pseudorelativistic atoms. We show the existence and the uniqueness of global-in-time solution to the underlying system under technical assumptions on the energy of the initial data and the charge of the nucleus. Moreover, we prove that the result can be extended to the case of neutron stars when the number of electrons is less than a critical number N cr. © 2014 World Scientific Publishing Company.

  7. MATRIX (Multiconfiguration Aerosol TRacker of mIXing state: an aerosol microphysical module for global atmospheric models

    Directory of Open Access Journals (Sweden)

    S. E. Bauer

    2008-10-01

    Full Text Available A new aerosol microphysical module MATRIX, the Multiconfiguration Aerosol TRacker of mIXing state, and its application in the Goddard Institute for Space Studies (GISS climate model (ModelE are described. This module, which is based on the quadrature method of moments (QMOM, represents nucleation, condensation, coagulation, internal and external mixing, and cloud-drop activation and provides aerosol particle mass and number concentration and particle size information for up to 16 mixed-mode aerosol populations. Internal and external mixing among aerosol components sulfate, nitrate, ammonium, carbonaceous aerosols, dust and sea-salt particles are represented. The solubility of each aerosol population, which is explicitly calculated based on its soluble and insoluble components, enables calculation of the dependence of cloud drop activation on the microphysical characterization of multiple soluble aerosol populations.

    A detailed model description and results of box-model simulations of various aerosol population configurations are presented. The box model experiments demonstrate the dependence of cloud activating aerosol number concentration on the aerosol population configuration; comparisons to sectional models are quite favorable. MATRIX is incorporated into the GISS climate model and simulations are carried out primarily to assess its performance/efficiency for global-scale atmospheric model application. Simulation results were compared with aircraft and station measurements of aerosol mass and number concentration and particle size to assess the ability of the new method to yield data suitable for such comparison. The model accurately captures the observed size distributions in the Aitken and accumulation modes up to particle diameter 1 μm, in which sulfate, nitrate, black and organic carbon are predominantly located; however the model underestimates coarse-mode number concentration and size, especially in the marine environment

  8. 1ST-ORDER NONADIABATIC COUPLING MATRIX-ELEMENTS FROM MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD RESPONSE THEORY

    DEFF Research Database (Denmark)

    Bak, Keld L.; Jørgensen, Poul; Jensen, H.J.A.

    1992-01-01

    A new scheme for obtaining first-order nonadiabatic coupling matrix elements (FO-NACME) for multiconfigurational self-consistent-field (MCSCF) wave functions is presented. The FO-NACME are evaluated from residues of linear response functions. The residues involve the geometrical response of a ref......A new scheme for obtaining first-order nonadiabatic coupling matrix elements (FO-NACME) for multiconfigurational self-consistent-field (MCSCF) wave functions is presented. The FO-NACME are evaluated from residues of linear response functions. The residues involve the geometrical response...... to the full configuration interaction limit. Comparisons are made with state-averaged MCSCF results for MgH2 and finite-difference configuration interaction by perturbation with multiconfigurational zeroth-order wave function reflected by interactive process (CIPSI) results for BH....

  9. Detection of Multiconfigurational States of Hydrogen-Passivated Silicene Nanoclusters.

    Science.gov (United States)

    Pablo-Pedro, Ricardo; Lopez-Rios, Hector; Fomine, Serguei; Dresselhaus, Mildred S

    2017-02-02

    Utilizing density functional theory (DFT) and a complete active space self-consistent field (CASSCF) approach,we study the electronic properties of rectangular silicene nano clusters with hydrogen passivated edges denoted by H-SiNCs (n z ,n a ), with n z and n a representing the zigzag and armchair directions, respectively. The results show that in the n z direction, the H-SiNCs prefer to be in a singlet (S = 0) ground state for n z > n a . However, a transition from a singlet (S = 0) to a triplet (S = 1) ground state is revealed for n a > n z . Through the calculated Raman spectrum, the S = 0 and S = 1 ground states can be observed by the E 2g (G) and A (D) Raman modes. Furthermore, H-SiNC clusters are shown to have HOMO-LUMO (HL) energy gaps, which decrease as a function of n a and n z for S = 0 and S = 1 states. The H-SiNC with a S = 1 ground state can be potentially used for silicene-based spintronic devices.

  10. Detection of Multiconfigurational States of Hydrogen-Passivated Silicene Nanoclusters

    KAUST Repository

    Pablo-Pedro, Ricardo; Lopez-Rios, Hector; Fomine, Serguei; Dresselhaus, Mildred S.

    2017-01-01

    Utilizing density functional theory (DFT) and a complete active space self-consistent field (CASSCF) approach,we study the electronic properties of rectangular silicene nano clusters with hydrogen passivated edges denoted by H-SiNCs (nz,na), with nz and na representing the zigzag and armchair directions, respectively. The results show that in the nz direction, the H-SiNCs prefer to be in a singlet (S = 0) ground state for nz > na. However, a transition from a singlet (S = 0) to a triplet (S = 1) ground state is revealed for na > nz. Through the calculated Raman spectrum, the S = 0 and S = 1 ground states can be observed by the E2g (G) and A (D) Raman modes. Furthermore, H-SiNC clusters are shown to have HOMO–LUMO (HL) energy gaps, which decrease as a function of na and nz for S = 0 and S = 1 states. The H-SiNC with a S = 1 ground state can be potentially used for silicene-based spintronic devices.

  11. Detection of Multiconfigurational States of Hydrogen-Passivated Silicene Nanoclusters

    KAUST Repository

    Pablo-Pedro, Ricardo

    2017-01-16

    Utilizing density functional theory (DFT) and a complete active space self-consistent field (CASSCF) approach,we study the electronic properties of rectangular silicene nano clusters with hydrogen passivated edges denoted by H-SiNCs (nz,na), with nz and na representing the zigzag and armchair directions, respectively. The results show that in the nz direction, the H-SiNCs prefer to be in a singlet (S = 0) ground state for nz > na. However, a transition from a singlet (S = 0) to a triplet (S = 1) ground state is revealed for na > nz. Through the calculated Raman spectrum, the S = 0 and S = 1 ground states can be observed by the E2g (G) and A (D) Raman modes. Furthermore, H-SiNC clusters are shown to have HOMO–LUMO (HL) energy gaps, which decrease as a function of na and nz for S = 0 and S = 1 states. The H-SiNC with a S = 1 ground state can be potentially used for silicene-based spintronic devices.

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

    International Nuclear Information System (INIS)

    Sarsa, A; Buendía, E; Gálvez, F J

    2016-01-01

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

  13. Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error.

    Science.gov (United States)

    Bao, Junwei Lucas; Wang, Ying; He, Xiao; Gagliardi, Laura; Truhlar, Donald G

    2017-11-16

    Delocalization error has been singled out by Yang and co-workers as the dominant error in Kohn-Sham density functional theory (KS-DFT) with conventional approximate functionals. In this Letter, by computing the vertical first ionization energy for well separated He clusters, we show that multiconfiguration pair-density functional theory (MC-PDFT) is free from delocalization error. To put MC-PDFT in perspective, we also compare it with some Kohn-Sham density functionals, including both traditional and modern functionals. Whereas large delocalization errors are almost universal in KS-DFT (the only exception being the very recent corrected functionals of Yang and co-workers), delocalization error is removed by MC-PDFT, which bodes well for its future as a step forward from KS-DFT.

  14. Investigation of electron-atom/molecule scattering resonances: Two complex multiconfigurational self-consistent field approaches

    Energy Technology Data Exchange (ETDEWEB)

    Samanta, Kousik [Department of Chemistry, Rice University, Houston, TX 77005 (United States); Yeager, Danny L. [Department of Chemistry, Texas A and M University, College Station, TX 77843 (United States)

    2015-01-22

    Resonances are temporarily bound states which lie in the continuum part of the Hamiltonian. If the electronic coordinates of the Hamiltonian are scaled (“dilated”) by a complex parameter, η = αe{sup iθ} (α, θ real), then its complex eigenvalues represent the scattering states (resonant and non-resonant) while the eigenvalues corresponding to the bound states and the ionization and the excitation thresholds remain real and unmodified. These make the study of these transient species amenable to the bound state methods. We developed a quadratically convergent multiconfigurational self-consistent field method (MCSCF), a well-established bound-state technique, combined with a dilated Hamiltonian to investigate resonances. This is made possible by the adoption of a second quantization algebra suitable for a set of “complex conjugate biorthonormal” spin orbitals and a modified step-length constraining algorithm to control the walk on the complex energy hypersurface while searching for the stationary point using a multidimensional Newton-Raphson scheme. We present our computational results for the {sup 2}PBe{sup −} shape resonances using two different computationally efficient methods that utilize complex scaled MCSCF (i.e., CMCSCF). These two methods are to straightforwardly use CMCSCF energy differences and to obtain energy differences using an approximation to the complex multiconfigurational electron propagator. It is found that, differing from previous computational studies by others, there are actually two {sup 2}PBe{sup −} shape resonances very close in energy. In addition, N{sub 2} resonances are examined using one of these methods.

  15. Static electric dipole polarizabilities of tri- and tetravalent U, Np, and Pu ions.

    Science.gov (United States)

    Parmar, Payal; Peterson, Kirk A; Clark, Aurora E

    2013-11-21

    High-quality static electric dipole polarizabilities have been determined for the ground states of the hard-sphere cations of U, Np, and Pu in the III and IV oxidation states. The polarizabilities have been calculated using the numerical finite field technique in a four-component relativistic framework. Methods including Fock-space coupled cluster (FSCC) and Kramers-restricted configuration interaction (KRCI) have been performed in order to account for electron correlation effects. Comparisons between polarizabilities calculated using Dirac-Hartree-Fock (DHF), FSCC, and KRCI methods have been made using both triple- and quadruple-ζ basis sets for U(4+). In addition to the ground state, this study also reports the polarizability data for the first two excited states of U(3+/4+), Np(3+/4+), and Pu(3+/4+) ions at different levels of theory. The values reported in this work are the most accurate to date calculations for the dipole polarizabilities of the hard-sphere tri- and tetravalent actinide ions and may serve as reference values, aiding in the calculation of various electronic and response properties (for example, intermolecular forces, optical properties, etc.) relevant to the nuclear fuel cycle and material science applications.

  16. Modified Moliere's screening parameter and its impact on multiple coulomb scattering

    International Nuclear Information System (INIS)

    Striganov, Sergei

    2015-01-01

    The Moliere approximation of elastic Coulomb scattering cross-sections plays an important role in accurate description of multiple scattering, non-ionisation energy, DPA radiation damage etc. The cross-section depends only on a single parameter that describes the atomic screening. Moliere calculated the screening angle for the Tomas-Fermi distribution of electrons in atoms. In this paper, the screening parameter was recalculated using a more accurate atomic form-factor obtained from the self-consistent Dirac-Hartree-Fock-Slater computations. For relativistic particles, the new screening angle can differ from the Moliere approximation by up to 50%. At the same time, it is rather close to other independent calculations. At low energies, the new screening angle is different for positrons and electrons. The positron screening parameter is much larger than the electron one for heavy nuclei at energies of ∼Z keV. The impact of the screening angle on particle transport and calculated quantities is discussed. (authors)

  17. Differential cross sections for elastic scattering of electrons by atoms and solids

    International Nuclear Information System (INIS)

    Jablonski, A.; Salvat, F.; Powell, C.J.

    2004-01-01

    Differential cross sections (DCSs) for elastic scattering of electrons by neutral atoms are extensively used in studies of electron transport in solids and liquids. A new NIST database has recently been released with DCSs calculated from a relativistic Dirac partial-wave analysis in which the potentials were obtained from Dirac-Hartree-Fock electron densities computed self-consistently for free atoms. We have compared calculated DCSs with measured DCSs for argon for electron energies between 50 eV and 3 keV, and found good agreement for electron energies above about 1 keV but with increasing deviations as the energy is reduced. These deviations are due to the neglect of absorption and polarizability effects in the calculations. Nevertheless, DCSs for neutral atoms have been successfully used in simulations of elastic backscattering of electrons by solid surfaces with energies down to 300 eV as well as for many other applications. It is suggested that this success might be due at least partially to the smaller absorption correction for the DCSs in solids on account of the smaller total inelastic scattering cross sections than for the corresponding free atoms

  18. Tables of X-ray absorption corrections and dispersion corrections: The new versus the old

    International Nuclear Information System (INIS)

    Creagh, D.

    1990-01-01

    This paper compared the data on X-ray absorption coefficients calculated by Creagh and Hubbell and tabulated in International Tables for Crystallography, vol. C, ed. A.J.C. Wilson (1990) section 4.2.4 with empirical (Saloman, Hubbell and Scofield, At. Data and Nucl. Data Tables 38 (1988) 1, and semi-empirical (Hubbell, McMaster, Kerr Del Grande and Mallett, in: International Tables for Crystallography, vol. IV, eds. Ibers and Hamilton (Kynoch, Birmingham, 1974)) tabulations as well as the renormalized relativistic Dirac-Hartree-Fock calculations of Scofield. It also makes comparisons of the real part of the dispersion correction f'(ω,0), with theoretical data sets (Cromer and Liberman, J. Chem. Phys. 53 (1970) 1891, and Acta Crystallogr. A37 (1981)267; Wang, Phys. Rev. A34 (1986) 636; Kissel, in: Workshop Report on New Dimensions in X-ray Scattering, CONF-870459 (Livermore, 1987) p. 9) and data collected using a variety of experimental techniques. In both cases the data is shown to give improved self-consistency and agreement with experimental. (orig./HSI)

  19. Tables of X-ray absorption corrections and dispersion corrections: the new versus the old

    Science.gov (United States)

    Creagh, Dudley

    1990-11-01

    This paper compares the data on X-ray absorption coefficients calculated by Creagh and Hubbell and tabulated in International Tables for Crystallography, vol. C, ed. A.J.C. Wilson (1990) section 4.2.4 [1] with empirical (Saloman, Hubbell and Scofield, At. Data and Nucl. Data Tables 38 (1988) 1, [6]) and semi-empirical (Hubbell, McMaster, Kerr Del Grande and Mallett, in: International Tables for Crystallography, vol. IV, eds. Ibers and Hamilton (Kynoch, Birmingham, 1974) [2]) tabulations as well as the renormalized relativistic Dirac-Hartree-Fock calculations of Scofield [6]. It also makes comparisons of the real part of the dispersion correction ƒ‧(ω, 0) and tabulated in ref. [1], with theoretical data sets (Cromer and Liberman, J. Chem. Phys. 53 (1970) 1891, and Acta Crystallogr. A37 (1981) 267 [4,5]; Wang, Phys. Rev. A34 (1986) 636 [85]; Kissel, in: Workshop Report on New Dimensions in X-ray Scattering, CONF-870459 (Livermore, 1987) p. 9 [86]) and data collected using a variety of experimental techniques. In both cases the data tabulated in ref. [1] is shown to give improved self-consistency and agreement with experiment.

  20. Effective interaction for relativistic mean-field theories of nuclear structure

    International Nuclear Information System (INIS)

    Ai, H.B.; Celenza, L.S.; Harindranath, A.; Shakin, C.M.

    1987-01-01

    We construct an effective interaction, which when treated in a relativistic Hartree-Fock approximation, reproduces rather accurately the nucleon self-energy in nuclear matter and the Migdal parameters obtained via relativistic Brueckner-Hartree-Fock calculations. This effective interaction is constructed by adding Born terms, describing the exchange of pseudoparticles, to the Born terms of the Dirac-Hartree-Fock analysis. The pseudoparticles have relatively large masses and either real or imaginary coupling constants. (For example, exchange of a pseudo-sigma with an imaginary coupling constant has the effect of reducing the scalar attraction arising from sigma exchange while exchange of a pseudo-omega with an imaginary coupling constant has the effect of reducing the repulsion arising from omega exchange. The terms beyond the Born term in the case of pion exchange are well simulated by pseudo-sigma exchange with a real coupling constant.) The effective interaction constructed here may be used for calculations of the properties of finite nuclei in a relativistic Hartree-Fock approximation

  1. Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations

    DEFF Research Database (Denmark)

    Norman, Patrick; Bishop, David M.; Jensen, Hans Jørgen Aa

    2001-01-01

    Computationally tractable expressions for the evaluation of the linear response function in the multiconfigurational self-consistent field approximation were derived and implemented. The finite lifetime of the electronically excited states was considered and the linear response function was shown...... to be convergent in the whole frequency region. This was achieved through the incorporation of phenomenological damping factors that lead to complex response function values....

  2. MATRIX (Multiconfiguration Aerosol TRacker of mIXing state): an aerosol microphysical module for global atmospheric models

    OpenAIRE

    Bauer , S. E.; Wright , D.; Koch , D.; Lewis , E. R.; Mcgraw , R.; Chang , L.-S.; Schwartz , S. E.; Ruedy , R.

    2008-01-01

    A new aerosol microphysical module MATRIX, the Multiconfiguration Aerosol TRacker of mIXing state, and its application in the Goddard Institute for Space Studies (GISS) climate model (ModelE) are described. This module, which is based on the quadrature method of moments (QMOM), represents nucleation, condensation, coagulation, internal and external mixing, and cloud-drop activation and provides aerosol particle mass and number concentration and particle size information for up to 16 mixed-mod...

  3. The reaction rate for dissociative adsorption of N-2 on stepped Ru(0001): Six-dimensional quantum calculations

    DEFF Research Database (Denmark)

    van Harrevelt, Rob; Honkala, Johanna Karoliina; Nørskov, Jens Kehlet

    2005-01-01

    Quantum-mechanical calculations of the reaction rate for dissociative adsorption of N-2 on stepped Ru(0001) are presented. Converged six-dimensional quantum calculations for this heavy-atom reaction have been performed using the multiconfiguration time-dependent Hartree method. A potential...

  4. Application of an effective gauge-invariant model to nuclear matter in the relativistic Hartree-Fock approximation

    Energy Technology Data Exchange (ETDEWEB)

    Bernardos, P. [Universidad de Cantabria, Departamento de Matematica Aplicada y Ciencias de la Computacion, 39005, Santander (Spain); Fomenko, V.N. [St Petersburg University for Railway Engineering, Department of Mathematics, 190031, St Petersburg (Russian Federation); Marcos, S.; Niembro, R. [Universidad de Cantabria, Departamento de Fisica Moderna, 39005, Santander (Spain); Lopez-Quelle, M. [Universidad de Cantabria, Departamento de Fisica Aplicada, 39005, Santander (Spain); Savushkin, L.N. [St Petersburg University for Telecommunications, Department of Physics, 191186, St Petersburg (Russian Federation)

    2001-02-01

    An effective nuclear model describing {omega}-, {rho}- and axial-mesons as gauge fields is applied to nuclear matter in the relativistic Hartree-Fock approximation. The isoscalar two-pion exchange is simulated by a scalar field s similar to that used in the conventional relativistic mean-field approach. Two more scalar fields are essential ingredients of the present treatment: the {sigma}-field, the chiral partner of the pion, and the {sigma}-field, the Higgs field for the {omega}-meson. Two versions of the model are used depending on whether the {sigma}-field is considered as a dynamical variable or 'frozen', by taking its mass as infinite. The model contains four free parameters in the first case and three in the second one which are fitted to the nuclear matter saturation conditions. The nucleon and meson effective masses, compressibility modulus and symmetry energy are calculated. The results prove the reliability of the Dirac-Hartree-Fock approach within the linear realization of the chiral symmetry. (author)

  5. Relativistic coupled-cluster-theory analysis of energies, hyperfine-structure constants, and dipole polarizabilities of Cd+

    Science.gov (United States)

    Li, Cheng-Bin; Yu, Yan-Mei; Sahoo, B. K.

    2018-02-01

    Roles of electron correlation effects in the determination of attachment energies, magnetic-dipole hyperfine-structure constants, and electric-dipole (E 1 ) matrix elements of the low-lying states in the singly charged cadmium ion (Cd+) have been analyzed. We employ the singles and doubles approximated relativistic coupled-cluster (RCC) method to calculate these properties. Intermediate results from the Dirac-Hartree-Fock approximation,the second-order many-body perturbation theory, and considering only the linear terms of the RCC method are given to demonstrate propagation of electron correlation effects in this ion. Contributions from important RCC terms are also given to highlight the importance of various correlation effects in the evaluation of these properties. At the end, we also determine E 1 polarizabilities (αE 1) of the ground and 5 p 2P1 /2 ;3 /2 states of Cd+ in the ab initio approach. We estimate them again by replacing some of the E 1 matrix elements and energies from the measurements to reduce their uncertainties so that they can be used in the high-precision experiments of this ion.

  6. Photoabsorption spectra of potassium and rubidium near the K-edge

    International Nuclear Information System (INIS)

    Azuma, Y.; Berry, H.G.; Cowan, P.L.

    1995-01-01

    We have used a high-temperature circulating heat-pipe absorption cell together with monochromatized X-ray beams at the X24A and X23A2 beam lines at the NSLS to obtain photoabsorption spectra of potassium and rubidium at their K- and KM-edges. The photon-energy ranges lay near 3600 eV and 15200 eV, respectively. We have also obtained first measurements of the LII and LIII edges in cesium. Although the K-edge photoabsorptions of the rare gases have been studied, there is little previous work on other atomic vapors. Most of the edges and resonance peaks that we observed have now been identified using Dirac Hartree-Fock calculations. As a check, we have compared these results with those obtained previously in closed-shell rare-gas absorption spectra. The absolute energies were obtained through a calibration of the X24A systems using measurements of several metal L-edges in the 3200-5000 eV energy range. We found that the 4p resonance in potassium is significantly enhanced compared with the corresponding situation in argon. Likewise, the 5p resonance in krypton is unresolved from the background ionization cross section, whereas it is well resolved in rubidium. As suggested by Amusia, these enhancements may be due to the enhanced potential seen in the excited state of the alkali systems as a result of the presence of an s-electron which reduces the nuclear shielding

  7. Nuclear spin-spin coupling in a van der Waals-bonded system: xenon dimer.

    Science.gov (United States)

    Vaara, Juha; Hanni, Matti; Jokisaari, Jukka

    2013-03-14

    Nuclear spin-spin coupling over van der Waals bond has recently been observed via the frequency shift of solute protons in a solution containing optically hyperpolarized (129)Xe nuclei. We carry out a first-principles computational study of the prototypic van der Waals-bonded xenon dimer, where the spin-spin coupling between two magnetically non-equivalent isotopes, J((129)Xe - (131)Xe), is observable. We use relativistic theory at the four-component Dirac-Hartree-Fock and Dirac-density-functional theory levels using novel completeness-optimized Gaussian basis sets and choosing the functional based on a comparison with correlated ab initio methods at the nonrelativistic level. J-coupling curves are provided at different levels of theory as functions of the internuclear distance in the xenon dimer, demonstrating cross-coupling effects between relativity and electron correlation for this property. Calculations on small Xe clusters are used to estimate the importance of many-atom effects on J((129)Xe - (131)Xe). Possibilities of observing J((129)Xe - (131)Xe) in liquid xenon are critically examined, based on molecular dynamics simulation. A simplistic spherical model is set up for the xenon dimer confined in a cavity, such as in microporous materials. It is shown that the on the average shorter internuclear distance enforced by the confinement increases the magnitude of the coupling as compared to the bulk liquid case, rendering J((129)Xe - (131)Xe) in a cavity a feasible target for experimental investigation.

  8. Relativistic approach to nuclear structure

    International Nuclear Information System (INIS)

    Nguyen Van Giai; Bouyssy, A.

    1987-03-01

    Some recent works related with relativistic models of nuclear structure are briefly reviewed. The Dirac-Hartree-Fock and Dirac-Brueckner-Hartree-Fock are recalled and illustrated by some examples. The problem of isoscalar current and magnetic moments of odd nuclei is discussed. The application of the relativistic model to the nuclear response function is examined

  9. Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction

    Energy Technology Data Exchange (ETDEWEB)

    Granovsky, Alexander A., E-mail: alex.granovsky@gmail.com [Firefly project, Moscow, 117593 Moscow (Russian Federation)

    2015-12-21

    We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.

  10. Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction

    International Nuclear Information System (INIS)

    Granovsky, Alexander A.

    2015-01-01

    We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation

  11. Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction.

    Science.gov (United States)

    Granovsky, Alexander A

    2015-12-21

    We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.

  12. Multiconfigurational and DFT analyses of the electromeric formulation and UV-vis absorption spectra of the superoxide adduct of ferrous superoxide reductase.

    Science.gov (United States)

    Attia, Amr A A; Cioloboc, Daniela; Lupan, Alexandru; Silaghi-Dumitrescu, Radu

    2016-12-01

    The putative initial adduct of ferrous superoxide reductase (SOR) with superoxide has been alternatively formulated as ferric-peroxo or ferrous-superoxo. The ~600-nm UV-vis absorption band proposed to be assigned to this adduct (either as sole intermediate in the SOR catalytic cycle, or as one of the two intermediates) has recently been interpreted as due to a ligand-to-metal charge transfer, involving thiolate and superoxide in a ferrous complex, contrary to an alternative assignment as a predominantly cysteine thiolate-to-ferric charge transfer in a ferric-peroxo electromer. In an attempt to clarify the electromeric formulation of this adduct, we report a computational study using a multiconfigurational complete active space self-consistent field (MC-CASSCF) wave function approach as well as modelling the UV-vis absorption spectra with time-dependent density functional theory (TD-DFT). The MC-CASSCF calculations disclose a weak interaction between iron and the dioxygenic ligand and a dominant configuration with an essentially ferrous-superoxo character. The computed UV-vis absorption spectra reveal a marked dependence on the choice of density functional - both in terms of location of bands and in terms of orbital contributors. For the main band in the visible region, besides the recently reported thiolate-to-superoxide charge transfer, a more salient, and less functional-dependent, feature is a thiolate-to-ferric iron charge transfer, consistent with a ferric-peroxo electromer. By contrast, the computed UV-vis spectra of a ferric-hydroperoxo SOR model match distinctly better (and with no qualitative dependence on the DFT methodology) the 600-nm band as due to a mainly thiolate-to-ferric character - supporting the assignment of the SOR "600-nm intermediate" as a S=5/2 ferric-hydroperoxo species. Copyright © 2016 Elsevier Inc. All rights reserved.

  13. On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f0 actinide species

    DEFF Research Database (Denmark)

    Fromager, Emmanuel; Réal, Florent; Wåhlin, Pernilla

    2009-01-01

    In a previous paper [Fromager , J. Chem. Phys. 126, 074111 (2007)], some of the authors proposed a recipe for choosing the optimal value of the mu parameter that controls the long-range/short-range separation of the two-electron interaction in hybrid multiconfigurational self-consistent field sho...

  14. Multiconfiguration time-dependent self-consistent field approximations in the numerical solution of quantum dynamical problems

    International Nuclear Information System (INIS)

    Kotler, Z.; Neria, E.; Nitzan, A.

    1991-01-01

    The use of the time-dependent self-consistent field approximation (TDSCF) in the numerical solution of quantum curve crossing and tunneling dynamical problems is investigated. Particular emphasis is given to multiconfiguration TDSCF (MCTDSCF) approximations, which are shown to perform considerably better with only a small increase in computational effort. We investigate a number of simple models in which a 'system' characterized by two electronic potential surfaces evolves while interacting with a 'bath' mode described by an harmonic oscillator, and compare exact numerical solutions to one- and two-configuration TDSCF approximations. We also introduce and investigate a semiclassical approximation in which the 'bath' mode is described by semiclassical wavepackets (one for each electronic state) and show that for all models investigated this scheme works very well in comparison with the fully quantum MCTDSCF approximation. This provides a potentially very useful method to simulate strongly quantum systems coupled to an essentially classical environment. (orig.)

  15. Relativistic Calculations for Be-like Iron

    International Nuclear Information System (INIS)

    Yang Jianhui; Zhang Jianping; Li Ping; Li Huili

    2008-01-01

    Relativistic configuration interaction calculations for the states of 1s 2 2s 2 , 1s 2 2s3l (l = s,p,d) and 1s 2 2p3l (l = s,p,d) configurations of iron are carried out using relativistic configuration interaction (RCI) and multi-configuration Dirac-Fock (MCDF) method in the active interaction approach. In the present calculation, a large-scale configuration expansion was used in describing the target states. These results are extensively compared with other available calculative and experimental and observed values, the corresponding present results are in good agreement with experimental and observed values, and some differences are found with other available calculative values. Because more relativistic effects are considered than before, the present results should be more accurate and reliable

  16. Relativistic calculation of dielectronic recombination for He-like krypton

    Institute of Scientific and Technical Information of China (English)

    Shi Xi-Heng; Wang Yan-Sen; Chen Chong-Yang; Gu Ming-Feng

    2005-01-01

    Dielectronic recombination (DR) cross sections and rate coefficients of He-like Kr are calculated employing the relativistic flexible atomic code, in which autoionization rates are calculated based on the relativistic distorted-wave approximation and the configuration interaction is considered. The Auger and total radiative rates of some strong resonances are listed and compared with the results from multiconfiguration Dirac-Fock and Hebrew University Lawrence Livermore Atomic Code methods. The n-3 scaling law is checked and used to extrapolate rate coefficients. We also show the variation of DR branching ratio with different DR resonances or atomic number Z. The effect of radiative cascades on DR cross sections are studied.

  17. A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states.

    Science.gov (United States)

    Miranda, R P; Fisher, A J; Stella, L; Horsfield, A P

    2011-06-28

    The solution of the time-dependent Schrödinger equation for systems of interacting electrons is generally a prohibitive task, for which approximate methods are necessary. Popular approaches, such as the time-dependent Hartree-Fock (TDHF) approximation and time-dependent density functional theory (TDDFT), are essentially single-configurational schemes. TDHF is by construction incapable of fully accounting for the excited character of the electronic states involved in many physical processes of interest; TDDFT, although exact in principle, is limited by the currently available exchange-correlation functionals. On the other hand, multiconfigurational methods, such as the multiconfigurational time-dependent Hartree-Fock (MCTDHF) approach, provide an accurate description of the excited states and can be systematically improved. However, the computational cost becomes prohibitive as the number of degrees of freedom increases, and thus, at present, the MCTDHF method is only practical for few-electron systems. In this work, we propose an alternative approach which effectively establishes a compromise between efficiency and accuracy, by retaining the smallest possible number of configurations that catches the essential features of the electronic wavefunction. Based on a time-dependent variational principle, we derive the MCTDHF working equation for a multiconfigurational expansion with fixed coefficients and specialise to the case of general open-shell states, which are relevant for many physical processes of interest.

  18. Calculated rotational and vibrational g factors of LiH X 1S+ and evaluation of parameters in radial functions from rotational and vibration-rotational spectra

    DEFF Research Database (Denmark)

    Sauer, Stephan P. A.; Paidarová, Ivana; Oddershede, Jens

    2011-01-01

    The vibrational g factor, that is, the nonadiabatic correction to the vibrational reduced mass, of LiH has been calculated for internuclear distances over a wide range. Based on multiconfigurational wave functions with a large complete active space and an extended set of gaussian type basis...

  19. Electronic symmetry breaking in polyatomic molecules. Multiconfiguration self-consistent field study of the cyclopropenyl radical C3H3

    International Nuclear Information System (INIS)

    Hoffmann, M.R.; Laidig, W.D.; Kim, K.S.; Fox, D.J.; Schaefer, H.F. III

    1984-01-01

    For equilateral triangle geometries (point group D/sub 3h/), the C 3 H 3 radical has a degenerate 2 E'' electronic ground state. Although the 2 A 2 and 2 B 1 components separate in energy for C/sub 2v/ geometries, these two components should have identical energies for equilateral triangle structures. In fact, when approximate wave functions are used and the orbitals not required to transform according to the D/sub 3h/ irreducible representations, an energy separation between the 2 A 2 and 2 B 1 components is observed. At the single configuration self-consistent field (SCF) level of theory this separation is 2.8 kcal with a double-zeta basis set and 2.4 kcal with double-zeta plus polarization. It has been demonstrated that this spurious separation may be greatly reduced using multiconfiguration self-consistent field (up to 7474 variationally optimum configurations) and configuration interaction (up to 60 685 space and spin adapted configurations) techniques. Configurations differing by three and four electrons from the Hartree--Fock reference function are found necessary to reduce the 2 A 2 - 2 B 1 separation to below 0.5 kcal

  20. Multiconfiguration time-dependent self-consistent field approximations in the numerical solution of quantum dynamical problems

    Energy Technology Data Exchange (ETDEWEB)

    Kotler, Z.; Neria, E.; Nitzan, A. (Tel Aviv Univ. (Israel). School of Chemistry)

    1991-02-01

    The use of the time-dependent self-consistent field approximation (TDSCF) in the numerical solution of quantum curve crossing and tunneling dynamical problems is investigated. Particular emphasis is given to multiconfiguration TDSCF (MCTDSCF) approximations, which are shown to perform considerably better with only a small increase in computational effort. We investigate a number of simple models in which a 'system' characterized by two electronic potential surfaces evolves while interacting with a 'bath' mode described by an harmonic oscillator, and compare exact numerical solutions to one- and two-configuration TDSCF approximations. We also introduce and investigate a semiclassical approximation in which the 'bath' mode is described by semiclassical wavepackets (one for each electronic state) and show that for all models investigated this scheme works very well in comparison with the fully quantum MCTDSCF approximation. This provides a potentially very useful method to simulate strongly quantum systems coupled to an essentially classical environment. (orig.).

  1. Single-photon double ionization: renormalized-natural-orbital theory versus multi-configurational Hartree–Fock

    International Nuclear Information System (INIS)

    Brics, M; Rapp, J; Bauer, D

    2017-01-01

    The N -particle wavefunction has too many dimensions for a direct time propagation of a many-body system according to the time-dependent Schrödinger equation (TDSE). On the other hand, time-dependent density functional theory (TDDFT) tells us that the single-particle density is, in principle, sufficient. However, a practicable equation of motion for the accurate time evolution of the single-particle density is unknown. It is thus an obvious idea to propagate a quantity which is not as reduced as the single-particle density but less dimensional than the N -body wavefunction. Recently, we have introduced time-dependent renormalized-natural-orbital theory (TDRNOT). TDRNOT is based on the propagation of the eigenfunctions of the one-body reduced density matrix, the so-called natural orbitals. In this paper we demonstrate how TDRNOT is related to the multi-configurational time-dependent Hartree–Fock (MCTDHF) approach. We also compare the performance of MCTDHF and TDRNOT versus the TDSE for single-photon double ionization (SPDI) of a 1D helium model atom. SPDI is one of the effects where TDDFT does not work in practice, especially if one is interested in correlated photoelectron spectra, for which no explicit density functional is known. (paper)

  2. Static electric dipole polarizabilities of An5+/6+ and AnO2+/2+ (An = U, Np, and Pu) ions

    International Nuclear Information System (INIS)

    Parmar, Payal; Peterson, Kirk A.; Clark, Aurora E.

    2014-01-01

    The parallel components of static electric dipole polarizabilities have been calculated for the lowest lying spin-orbit states of the penta- and hexavalent oxidation states of the actinides (An) U, Np, and Pu, in both their atomic and molecular diyl ion forms (An 5+/6+ and AnO 2 +/2+ ) using the numerical finite-field technique within a four-component relativistic framework. The four-component Dirac-Hartree-Fock method formed the reference for MP2 and CCSD(T) calculations, while multireference Fock space coupled-cluster (FSCC), intermediate Hamiltonian Fock space coupled-cluster (IH-FSCC) and Kramers restricted configuration interaction (KRCI) methods were used to incorporate additional electron correlation. It is observed that electron correlation has significant (∼5 a.u. 3 ) impact upon the parallel component of the polarizabilities of the diyls. To the best of our knowledge, these quantities have not been previously reported and they can serve as reference values in the determination of various electronic and response properties (for example intermolecular forces, optical properties, etc.) relevant to the nuclear fuel cycle and material science applications. The highest quality numbers for the parallel components (α zz ) of the polarizability for the lowest Ω levels corresponding to the ground electronic states are (in a.u. 3 ) 44.15 and 41.17 for UO 2 + and UO 2 2+ , respectively, 45.64 and 41.42 for NpO 2 + and NpO 2 2+ , respectively, and 47.15 for the PuO 2 + ion

  3. Static electric dipole polarizabilities of An{sup 5+/6+} and AnO{sub 2}{sup +/2+} (An = U, Np, and Pu) ions

    Energy Technology Data Exchange (ETDEWEB)

    Parmar, Payal, E-mail: payal.parmar@wsu.edu, E-mail: kipeters@wsu.edu, E-mail: auclark@wsu.edu; Peterson, Kirk A., E-mail: payal.parmar@wsu.edu, E-mail: kipeters@wsu.edu, E-mail: auclark@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164 (United States); Clark, Aurora E., E-mail: payal.parmar@wsu.edu, E-mail: kipeters@wsu.edu, E-mail: auclark@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164 (United States); Material Science and Engineering Program, Washington State University, Pullman, Washington 99164 (United States)

    2014-12-21

    The parallel components of static electric dipole polarizabilities have been calculated for the lowest lying spin-orbit states of the penta- and hexavalent oxidation states of the actinides (An) U, Np, and Pu, in both their atomic and molecular diyl ion forms (An{sup 5+/6+} and AnO{sub 2}{sup +/2+}) using the numerical finite-field technique within a four-component relativistic framework. The four-component Dirac-Hartree-Fock method formed the reference for MP2 and CCSD(T) calculations, while multireference Fock space coupled-cluster (FSCC), intermediate Hamiltonian Fock space coupled-cluster (IH-FSCC) and Kramers restricted configuration interaction (KRCI) methods were used to incorporate additional electron correlation. It is observed that electron correlation has significant (∼5 a.u.{sup 3}) impact upon the parallel component of the polarizabilities of the diyls. To the best of our knowledge, these quantities have not been previously reported and they can serve as reference values in the determination of various electronic and response properties (for example intermolecular forces, optical properties, etc.) relevant to the nuclear fuel cycle and material science applications. The highest quality numbers for the parallel components (α{sub zz}) of the polarizability for the lowest Ω levels corresponding to the ground electronic states are (in a.u.{sup 3}) 44.15 and 41.17 for UO{sub 2}{sup +} and UO{sub 2}{sup 2+}, respectively, 45.64 and 41.42 for NpO{sub 2}{sup +} and NpO{sub 2}{sup 2+}, respectively, and 47.15 for the PuO{sub 2}{sup +} ion.

  4. Static electric dipole polarizabilities of An(5+/6+) and AnO2 (+/2+) (An = U, Np, and Pu) ions.

    Science.gov (United States)

    Parmar, Payal; Peterson, Kirk A; Clark, Aurora E

    2014-12-21

    The parallel components of static electric dipole polarizabilities have been calculated for the lowest lying spin-orbit states of the penta- and hexavalent oxidation states of the actinides (An) U, Np, and Pu, in both their atomic and molecular diyl ion forms (An(5+/6+) and AnO2 (+/2+)) using the numerical finite-field technique within a four-component relativistic framework. The four-component Dirac-Hartree-Fock method formed the reference for MP2 and CCSD(T) calculations, while multireference Fock space coupled-cluster (FSCC), intermediate Hamiltonian Fock space coupled-cluster (IH-FSCC) and Kramers restricted configuration interaction (KRCI) methods were used to incorporate additional electron correlation. It is observed that electron correlation has significant (∼5 a.u.(3)) impact upon the parallel component of the polarizabilities of the diyls. To the best of our knowledge, these quantities have not been previously reported and they can serve as reference values in the determination of various electronic and response properties (for example intermolecular forces, optical properties, etc.) relevant to the nuclear fuel cycle and material science applications. The highest quality numbers for the parallel components (αzz) of the polarizability for the lowest Ω levels corresponding to the ground electronic states are (in a.u.(3)) 44.15 and 41.17 for UO2 (+) and UO2 (2+), respectively, 45.64 and 41.42 for NpO2 (+) and NpO2 (2+), respectively, and 47.15 for the PuO2 (+) ion.

  5. New version: GRASP2K relativistic atomic structure package

    Science.gov (United States)

    Jönsson, P.; Gaigalas, G.; Bieroń, J.; Fischer, C. Froese; Grant, I. P.

    2013-09-01

    , Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 730252 No. of bytes in distributed program, including test data, etc.: 14808872 Distribution format: tar.gz Programming language: Fortran. Computer: Intel Xeon, 2.66 GHz. Operating system: Suse, Ubuntu, and Debian Linux 64-bit. RAM: 500 MB or more Classification: 2.1. Catalogue identifier of previous version: ADZL_v1_0 Journal reference of previous version: Comput. Phys. Comm. 177 (2007) 597 Does the new version supersede the previous version?: Yes Nature of problem: Prediction of atomic properties — atomic energy levels, oscillator strengths, radiative decay rates, hyperfine structure parameters, Landé gJ-factors, and specific mass shift parameters — using a multiconfiguration Dirac-Hartree-Fock approach. Solution method: The computational method is the same as in the previous GRASP2K [1] version except that for v3 codes the njgraf library module [2] for recoupling has been replaced by librang [3,4]. Reasons for new version: New angular libraries with improved performance are available. Also methodology for transforming from jj- to LSJ-coupling has been developed. Summary of revisions: New angular libraries where the coefficients of fractional parentage have been extended to j=9/2, making calculations feasible for the lanthanides and actinides. Inclusion of a new program jj2lsj, which reports the percentage composition of the wave function in LSJ. Transition programs have been modified to produce a file of transition data with one record for each transition in the same format as Atsp2K [C. Froese Fischer, G. Tachiev, G. Gaigalas and M.R. Godefroid, Comput. Phys. Commun. 176 (2007) 559], which identifies each atomic state by the total energy and a label for the CSF with the largest expansion coefficient in LSJ intermediate coupling. Updated to 64-bit architecture. A

  6. The spectrum of 12C in a multi-configuration Hartree-Fock Basis

    International Nuclear Information System (INIS)

    Amos, K.; Morrison, I.; Smith, R.; Schmid, K.W.

    1981-01-01

    The energy level spectrum of 12 C is calculated in a truncated but large shell model space of projected one particle-one hole Hartree Fock determinants using a realistic G-matrix. Predictions of electromagnetic decays and electron scattering form factors are compared with experimental values

  7. On the universality of the long-/short-range separation in multiconfigurational density-functional theory

    DEFF Research Database (Denmark)

    Fromager, Emmanuel; Toulouse, Julien; Jensen, Hans Jørgen Aagaard

    2007-01-01

    In many cases, the dynamic correlation can be calculated quite accurately and at a fairly low computational cost in Kohn-Sham density-functional theory (KS-DFT), using current standard approximate functionals. However, in general, KS-DFT does not treat static correlation effects (near degeneracy...

  8. Quantum hadrodynamics

    International Nuclear Information System (INIS)

    Serot, B.D.

    1992-01-01

    It is therefore essential to develop reliable nuclear models that go beyond the traditional non-relativistic many-body framework. The arguments for renormalizable models based on hadronic degrees of freedom (quantum hadrodynamics) are presented, and the assumptions underlying this framework are discussed. The Walecka model, which contains neutrons, protons, and neutral scalar and vector mesons, is considered first as a simple example. The development is based on the relativistic mean-field and Hartree approximations, and their application to infinite matter and atomic nuclei. Some successes of this model are discussed, such as the nuclear equation of state, the derivation of the shell model, the prediction of nuclear properties throughout the periodic table, and the inclusion of zero-point vacuum corrections. The important concepts of Lorentz covariance and self-consistency are emphasized and the new dynamical features that arise in a relativistic many-body framework are highlighted. The computation of isoscalar magnetic moments is presented as an illustrative example. Calculations beyond the relativistic mean-field and Hartree approximations (for example, Dirac-Hartree-Fock and Dirac-Brueckner) are considered next, as well as recent efforts to incorporate the full role of the quantum vacuum in a consistent fashion. An extended model containing isovector pi and rho mesons is then developed; the dynamics is based on the chirally invariant linear sigma model. The difficulties in constructing realistic chiral descriptions of nuclear matter and nuclei are analysed, and the connection between the sigma model and the Walecka model is established. Finally, the relationship between quantum hadrodynamics and quantum chromodynamics is briefly addressed. (Author)

  9. Use of Large-Scale Multi-Configuration EMI Measurements to Characterize Subsurface Structures of the Vadose Zone.

    Science.gov (United States)

    Huisman, J. A.; Brogi, C.; Pätzold, S.; Weihermueller, L.; von Hebel, C.; Van Der Kruk, J.; Vereecken, H.

    2017-12-01

    Subsurface structures of the vadose zone can play a key role in crop yield potential, especially during water stress periods. Geophysical techniques like electromagnetic induction EMI can provide information about dominant shallow subsurface features. However, previous studies with EMI have typically not reached beyond the field scale. We used high-resolution large-scale multi-configuration EMI measurements to characterize patterns of soil structural organization (layering and texture) and their impact on crop productivity at the km2 scale. We collected EMI data on an agricultural area of 1 km2 (102 ha) near Selhausen (NRW, Germany). The area consists of 51 agricultural fields cropped in rotation. Therefore, measurements were collected between April and December 2016, preferably within few days after the harvest. EMI data were automatically filtered, temperature corrected, and interpolated onto a common grid of 1 m resolution. Inspecting the ECa maps, we identified three main sub-areas with different subsurface heterogeneity. We also identified small-scale geomorphological structures as well as anthropogenic activities such as soil management and buried drainage networks. To identify areas with similar subsurface structures, we applied image classification techniques. We fused ECa maps obtained with different coil distances in a multiband image and applied supervised and unsupervised classification methodologies. Both showed good results in reconstructing observed patterns in plant productivity and the subsurface structures associated with them. However, the supervised methodology proved more efficient in classifying the whole study area. In a second step, we selected hundred locations within the study area and obtained a soil profile description with type, depth, and thickness of the soil horizons. Using this ground truth data it was possible to assign a typical soil profile to each of the main classes obtained from the classification. The proposed methodology was

  10. Interpretation of the photoelectron spectra of FeS(2)(-) by a multiconfiguration computational approach.

    Science.gov (United States)

    Clima, Sergiu; Hendrickx, Marc F A

    2007-11-01

    The ground states of FeS(2) and FeS(2)(-), and several low-lying excited electronic states of FeS(2) that are responsible for the FeS(2)(-) photoelectron spectrum, are calculated. At the B3LYP level an open, quasi-linear [SFeS](-) conformation is found as the most stable structure, which is confirmed at the ab initio CASPT2 computational level. Both the neutral and the anionic unsaturated complexes possess high-spin electronic ground states. For the first time a complete assignment of the photoelectron spectrum of FeS(2)(-) is proposed. The lowest energy band in this spectrum is ascribed to an electron detachment from the two highest-lying 3dpi antibonding orbitals (with respect to the iron-sulfur bonding) of iron. The next-lowest experimental band corresponds to an electron removal from nonbonding, nearly pure sulfur orbitals. The two highest bands in the spectra are assigned as electron detachments from pi and sigma bonding mainly sulfur orbitals.

  11. Extended multi-configuration quasi-degenerate perturbation theory: the new approach to multi-state multi-reference perturbation theory.

    Science.gov (United States)

    Granovsky, Alexander A

    2011-06-07

    The distinctive desirable features, both mathematically and physically meaningful, for all partially contracted multi-state multi-reference perturbation theories (MS-MR-PT) are explicitly formulated. The original approach to MS-MR-PT theory, called extended multi-configuration quasi-degenerate perturbation theory (XMCQDPT), having most, if not all, of the desirable properties is introduced. The new method is applied at the second order of perturbation theory (XMCQDPT2) to the 1(1)A(')-2(1)A(') conical intersection in allene molecule, the avoided crossing in LiF molecule, and the 1(1)A(1) to 2(1)A(1) electronic transition in cis-1,3-butadiene. The new theory has several advantages compared to those of well-established approaches, such as second order multi-configuration quasi-degenerate perturbation theory and multi-state-second order complete active space perturbation theory. The analysis of the prevalent approaches to the MS-MR-PT theory performed within the framework of the XMCQDPT theory unveils the origin of their common inherent problems. We describe the efficient implementation strategy that makes XMCQDPT2 an especially useful general-purpose tool in the high-level modeling of small to large molecular systems. © 2011 American Institute of Physics

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

    Science.gov (United States)

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

    2015-08-11

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

  13. Electronic states and nature of bonding in the molecule YC by all electron ab initio multiconfiguration self-consistent-field calculations and mass spectrometric equilibrium experiments

    DEFF Research Database (Denmark)

    Shim, Irene; Pelino, Mario; Gingerich, Karl A.

    1992-01-01

    , and they hardly contribute to the bonding. The chemical bond in the YC molecule is polar with charge transfer from Y to C giving rise to a dipole moment of 3.90 D at 3.9 a.u. in the 4PI ground state. Mass spectrometric equilibrium investigations in the temperature range 2365-2792 K have resulted...

  14. Designing a capacitated multi-configuration logistics network under disturbances and parameter uncertainty: a real-world case of a drug supply chain

    Science.gov (United States)

    Shishebori, Davood; Babadi, Abolghasem Yousefi

    2018-03-01

    This study investigates the reliable multi-configuration capacitated logistics network design problem (RMCLNDP) under system disturbances, which relates to locating facilities, establishing transportation links, and also allocating their limited capacities to the customers conducive to provide their demand on the minimum expected total cost (including locating costs, link constructing costs, and also expected costs in normal and disturbance conditions). In addition, two types of risks are considered; (I) uncertain environment, (II) system disturbances. A two-level mathematical model is proposed for formulating of the mentioned problem. Also, because of the uncertain parameters of the model, an efficacious possibilistic robust optimization approach is utilized. To evaluate the model, a drug supply chain design (SCN) is studied. Finally, an extensive sensitivity analysis was done on the critical parameters. The obtained results show that the efficiency of the proposed approach is suitable and is worthwhile for analyzing the real practical problems.

  15. Non-equilibrium quantum dynamics of ultra-cold atomic mixtures: the multi-layer multi-configuration time-dependent Hartree method for bosons

    International Nuclear Information System (INIS)

    Krönke, Sven; Cao, Lushuai; Schmelcher, Peter; Vendrell, Oriol

    2013-01-01

    We develop and apply the multi-layer multi-configuration time-dependent Hartree method for bosons, which represents an ab initio method for investigating the non-equilibrium quantum dynamics of multi-species bosonic systems. Its multi-layer feature allows for tailoring the wave function ansatz to describe intra- and inter-species correlations accurately and efficiently. To demonstrate the beneficial scaling and efficiency of the method, we explored the correlated tunneling dynamics of two species with repulsive intra- and inter-species interactions, to which a third species with vanishing intra-species interaction was weakly coupled. The population imbalances of the first two species can feature a temporal equilibration and their time evolution significantly depends on the coupling to the third species. Bosons of the first and second species exhibit a bunching tendency, whose strength can be influenced by their coupling to the third species. (paper)

  16. MCSCF wave functions for excited states of polar molecules - Application to BeO. [Multi-Configuration Self-Consistent Field

    Science.gov (United States)

    Bauschlicher, C. W., Jr.; Yarkony, D. R.

    1980-01-01

    A previously reported multi-configuration self-consistent field (MCSCF) algorithm based on the generalized Brillouin theorem is extended in order to treat the excited states of polar molecules. In particular, the algorithm takes into account the proper treatment of nonorthogonality in the space of single excitations and invokes, when necessary, a constrained optimization procedure to prevent the variational collapse of excited states. In addition, a configuration selection scheme (suitable for use in conjunction with extended configuration interaction methods) is proposed for the MCSCF procedure. The algorithm is used to study the low-lying singlet states of BeO, a system which has not previously been studied using an MCSCF procedure. MCSCF wave functions are obtained for three 1 Sigma + and two 1 Pi states. The 1 Sigma + results are juxtaposed with comparable results for MgO in order to assess the generality of the description presented here.

  17. Large-scale atomic calculations using variational methods

    Energy Technology Data Exchange (ETDEWEB)

    Joensson, Per

    1995-01-01

    Atomic properties, such as radiative lifetimes, hyperfine structures and isotope shift, have been studied both theoretically and experimentally. Computer programs which calculate these properties from multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) wave functions have been developed and tested. To study relativistic effects, a program which calculates hyperfine structures from multiconfiguration Dirac-Fock (MCDF) wave functions has also been written. A new method of dealing with radial non-orthogonalities in transition matrix elements has been investigated. This method allows two separate orbital sets to be used for the initial and final states, respectively. It is shown that, once the usual orthogonality restrictions have been overcome, systematic MCHF calculations are able to predict oscillator strengths in light atoms with high accuracy. In connection with recent high-power laser experiments, time-dependent calculations of the atomic response to intense laser fields have been performed. Using the frozen-core approximation, where the atom is modeled as an active electron moving in the average field of the core electrons and the nucleus, the active electron has been propagated in time under the influence of the laser field. Radiative lifetimes and hyperfine structures of excited states in sodium and silver have been experimentally determined using time-resolved laser spectroscopy. By recording the fluorescence light decay following laser excitation in the vacuum ultraviolet spectral region, the radiative lifetimes and hyperfine structures of the 7p{sup 2}P states in silver have been measured. The delayed-coincidence technique has been used to make very accurate measurements of the radiative lifetimes and hyperfine structures of the lowest 2P states in sodium and silver. 77 refs, 2 figs, 14 tabs.

  18. Large-scale atomic calculations using variational methods

    International Nuclear Information System (INIS)

    Joensson, Per.

    1995-01-01

    Atomic properties, such as radiative lifetimes, hyperfine structures and isotope shift, have been studied both theoretically and experimentally. Computer programs which calculate these properties from multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) wave functions have been developed and tested. To study relativistic effects, a program which calculates hyperfine structures from multiconfiguration Dirac-Fock (MCDF) wave functions has also been written. A new method of dealing with radial non-orthogonalities in transition matrix elements has been investigated. This method allows two separate orbital sets to be used for the initial and final states, respectively. It is shown that, once the usual orthogonality restrictions have been overcome, systematic MCHF calculations are able to predict oscillator strengths in light atoms with high accuracy. In connection with recent high-power laser experiments, time-dependent calculations of the atomic response to intense laser fields have been performed. Using the frozen-core approximation, where the atom is modeled as an active electron moving in the average field of the core electrons and the nucleus, the active electron has been propagated in time under the influence of the laser field. Radiative lifetimes and hyperfine structures of excited states in sodium and silver have been experimentally determined using time-resolved laser spectroscopy. By recording the fluorescence light decay following laser excitation in the vacuum ultraviolet spectral region, the radiative lifetimes and hyperfine structures of the 7p 2 P states in silver have been measured. The delayed-coincidence technique has been used to make very accurate measurements of the radiative lifetimes and hyperfine structures of the lowest 2P states in sodium and silver. 77 refs, 2 figs, 14 tabs

  19. Ab initio MCHF structural calculations of Mg-like cerium

    Science.gov (United States)

    Wajid, Abdul; Jabeen, S.; Husain, Abid

    2018-05-01

    Energy levels and emission line wavelengths of high-Z materials are useful for impurity diagnostics in the next generation fusion devices. For this here we have calculated E1, M2 transitions, oscillator strengths, and transition probabilities for transitions among the terms belonging to the 2p63s2, 2p63s3p, 2p63p2 and 2p63s3d for the Magnesium like cerium (Ce XLVII) using the GRASP2K package based on the fully relativistic multi-configuration Dirac-Fock method. The electron correlation effects, Breit interaction and quantum electrodynamics effects to the atomic state wave functions and the corresponding energies have been taken into account.

  20. Use of large-scale multi-configuration EMI measurements to characterize heterogeneous subsurface structures and their impact on crop productivity

    Science.gov (United States)

    Brogi, Cosimo; Huisman, Johan Alexander; Kaufmann, Manuela Sarah; von Hebel, Christian; van der Kruk, Jan; Vereecken, Harry

    2017-04-01

    Soil subsurface structures can play a key role in crop performance, especially during water stress periods. Geophysical techniques like electromagnetic induction EMI have been shown to be able of providing information about dominant shallow subsurface features. However, previous work with EMI has typically not reached beyond the field scale. The objective of this study is to use large-scale multi-configuration EMI to characterize patterns of soil structural organization (layering and texture) and the associated impact on crop vegetation at the km2 scale. For this, we carried out an intensive measurement campaign and collected high spatial resolution multi-configuration EMI data on an agricultural area of approx. 1 km2 (102 ha) near Selhausen (North Rhine-Westphalia, Germany) with a maximum depth of investigation of around 2.5 m. We measured using two EMI instruments simultaneously with a total of nine coil configurations. The instruments were placed inside polyethylene sleds that were pulled by an all-terrain-vehicle along parallel lines with a spacing of 2 to 2.5 m. The driving speed was between 5 and 7 km h-1 and we used a 0.2 Hz sampling frequency to obtain an in-line resolution of approximately 0.3 m. The survey area consists of almost 50 different fields managed in different way. The EMI measurements were collected between April and December 2016 within a few days after the harvest of each field. After data acquisition, EMI data were automatically filtered, temperature corrected, and interpolated onto a common grid. The resulting EMI maps allowed us to identify three main areas with different subsurface heterogeneities. The differences between these areas are likely related to the late quaternary geological history (Pleistocene and Holocene) of the area that resulted in spatially variable soil texture and layering, which has a strong impact on spatio-temporal soil water content variability. The high resolution surveys also allowed us to identify small scale

  1. Quantum mechanical methods for calculation of force constants

    International Nuclear Information System (INIS)

    Mullally, D.J.

    1985-01-01

    The focus of this thesis is upon the calculation of force constants; i.e., the second derivatives of the potential energy with respect to nuclear displacements. This information is useful for the calculation of molecular vibrational modes and frequencies. In addition, it may be used for the location and characterization of equilibrium and transition state geometries. The methods presented may also be applied to the calculation of electric polarizabilities and infrared and Raman vibrational intensities. Two approaches to this problem are studied and evaluated: finite difference methods and analytical techniques. The most suitable method depends on the type and level of theory used to calculate the electronic wave function. Double point displacement finite differencing is often required for accurate calculation of the force constant matrix. These calculations require energy and gradient calculations on both sides of the geometry of interest. In order to speed up these calculations, a novel method is presented that uses geometry dependent information about the wavefunction. A detailed derivation for the analytical evaluation of force constants with a complete active space multiconfiguration self consistent field wave function is presented

  2. Procedures of grasp92 code to calculate accurate Dirac-Coulomb energy for the ground sate of helium atom

    International Nuclear Information System (INIS)

    Utsumi, Takayuki; Sasaki, Akira

    2000-02-01

    The procedures of grasp92 code to calculate accurate (relative error nearly equal 10 -7 ) eigenvalue for the ground sate of helium atom of the Dirac-Coulomb Hamiltonian are presented. The grasp92 code, based on the multi-configuration Dirac-Fock method, is widely used to calculate the atomic properties. However, the main part of the accurate calculations, extended optimal level calculation (EOL), suffer frequently numerical instabilities due to the lack of the confident procedures. The purpose of this report is to illustrate the guideline for stable EOL calculations by calculating the most fundamental atomic system, i.e. the ground sate of helium atom ls 2 1 S 2 . This procedure could be extended for the high-precise eigenfunction calculation of more complex atomic systems, for example highly ionized atoms and high-Z atoms. (author)

  3. Computational Investigation of the Geometrical and Electronic Structures of VGen-/0 (n = 1-4) Clusters by Density Functional Theory and Multiconfigurational CASSCF/CASPT2 Method.

    Science.gov (United States)

    Tran, Van Tan; Nguyen, Minh Thao; Tran, Quoc Tri

    2017-10-12

    Density functional theory and the multiconfigurational CASSCF/CASPT2 method have been employed to study the low-lying states of VGe n -/0 (n = 1-4) clusters. For VGe -/0 and VGe 2 -/0 clusters, the relative energies and geometrical structures of the low-lying states are reported at the CASSCF/CASPT2 level. For the VGe 3 -/0 and VGe 4 -/0 clusters, the computational results show that due to the large contribution of the Hartree-Fock exact exchange, the hybrid B3LYP, B3PW91, and PBE0 functionals overestimate the energies of the high-spin states as compared to the pure GGA BP86 and PBE functionals and the CASPT2 method. On the basis of the pure GGA BP86 and PBE functionals and the CASSCF/CASPT2 results, the ground states of anionic and neutral clusters are defined, the relative energies of the excited states are computed, and the electron detachment energies of the anionic clusters are evaluated. The computational results are employed to give new assignments for all features in the photoelectron spectra of VGe 3 - and VGe 4 - clusters.

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

    Science.gov (United States)

    Feng, Rulin; Peterson, Kirk A

    2017-08-28

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

  5. Breit–Pauli atomic structure calculations for Fe XI

    International Nuclear Information System (INIS)

    Aggarwal, Sunny; Singh, Jagjit; Mohan, Man

    2013-01-01

    Energy levels, oscillator strengths, and transition probabilities are calculated for the lowest-lying 165 energy levels of Fe XI using configuration-interaction wavefunctions. The calculations include all the major correlation effects. Relativistic effects are included in the Breit–Pauli approximation by adding mass-correction, Darwin, and spin–orbit interaction terms to the non-relativistic Hamiltonian. For comparison with the calculated ab initio energy levels, we have also calculated the energy levels by using the fully relativistic multiconfiguration Dirac–Fock method. The calculated results are in close agreement with the National Institute of Standards and Technology compilation and other available results. New results are predicted for many of the levels belonging to the 3s3p 4 3d and 3s3p 3 3d 2 configurations, which are very important in astrophysics, relevant, for example, to the recent observations by the Hinode spacecraft. We expect that our extensive calculations will be useful to experimentalists in identifying the fine structure levels in their future work

  6. Calculation of the energetics of chemical reactions

    Energy Technology Data Exchange (ETDEWEB)

    Dunning, T.H. Jr.; Harding, L.B.; Shepard, R.L.; Harrison, R.J.

    1988-01-01

    To calculate the energetics of chemical reactions we must solve the electronic Schroedinger equation for the molecular conformations of importance for the reactive encounter. Substantial changes occur in the electronic structure of a molecular system as the reaction progresses from reactants through the transition state to products. To describe these changes, our approach includes the following three elements: the use of multiconfiguration self-consistent field wave functions to provide a consistent zero-order description of the electronic structure of the reactants, transition state, and products; the use of configuration interaction techniques to describe electron correlation effects needed to provide quantitative predictions of the reaction energetics; and the use of large, optimized basis sets to provide the flexibility needed to describe the variations in the electronic distributions. With this approach we are able to study reactions involving as many as 5--6 atoms with errors of just a few kcal/mol in the predicted reaction energetics. Predictions to chemical accuracy, i.e., to 1 kcal/mol or less, are not yet feasible, although continuing improvements in both the theoretical methodology and computer technology suggest that this will soon be possible, at least for reactions involving small polyatomic species. 4 figs.

  7. Relativistic heavy-atom effects on heavy-atom nuclear shieldings

    Science.gov (United States)

    Lantto, Perttu; Romero, Rodolfo H.; Gómez, Sergio S.; Aucar, Gustavo A.; Vaara, Juha

    2006-11-01

    The principal relativistic heavy-atom effects on the nuclear magnetic resonance (NMR) shielding tensor of the heavy atom itself (HAHA effects) are calculated using ab initio methods at the level of the Breit-Pauli Hamiltonian. This is the first systematic study of the main HAHA effects on nuclear shielding and chemical shift by perturbational relativistic approach. The dependence of the HAHA effects on the chemical environment of the heavy atom is investigated for the closed-shell X2+, X4+, XH2, and XH3- (X =Si-Pb) as well as X3+, XH3, and XF3 (X =P-Bi) systems. Fully relativistic Dirac-Hartree-Fock calculations are carried out for comparison. It is necessary in the Breit-Pauli approach to include the second-order magnetic-field-dependent spin-orbit (SO) shielding contribution as it is the larger SO term in XH3-, XH3, and XF3, and is equally large in XH2 as the conventional, third-order field-independent spin-orbit contribution. Considering the chemical shift, the third-order SO mechanism contributes two-thirds of the difference of ˜1500ppm between BiH3 and BiF3. The second-order SO mechanism and the numerically largest relativistic effect, which arises from the cross-term contribution of the Fermi contact hyperfine interaction and the relativistically modified spin-Zeeman interaction (FC/SZ-KE), are isotropic and practically independent of electron correlation effects as well as the chemical environment of the heavy atom. The third-order SO terms depend on these factors and contribute both to heavy-atom shielding anisotropy and NMR chemical shifts. While a qualitative picture of heavy-atom chemical shifts is already obtained at the nonrelativistic level of theory, reliable shifts may be expected after including the third-order SO contributions only, especially when calculations are carried out at correlated level. The FC/SZ-KE contribution to shielding is almost completely produced in the s orbitals of the heavy atom, with values diminishing with the principal

  8. Assessment of oscillator strengths with multiconfigurational short-range density functional theory for electronic excitations in organic molecules

    DEFF Research Database (Denmark)

    Hedegård, Erik Donovan

    2017-01-01

    considered the large collection of organic molecules whose excited states were investigated with a range of electronic structure methods by Thiel et al. As a by-product of our calculations of oscillator strengths, we also obtain electronic excitation energies, which enable us to compare the performance......We have in a series of recent papers investigated electronic excited states with a hybrid between a complete active space self-consistent field (CASSCF) wave function and density functional theory (DFT). This method has been dubbed the CAS short-range DFT method (CAS–srDFT). The previous papers...

  9. Declination Calculator

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Declination is calculated using the current International Geomagnetic Reference Field (IGRF) model. Declination is calculated using the current World Magnetic Model...

  10. Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer.

    Science.gov (United States)

    Hanni, Matti; Lantto, Perttu; Ilias, Miroslav; Jensen, Hans Jorgen Aagaard; Vaara, Juha

    2007-10-28

    Relativistic effects on the (129)Xe nuclear magnetic resonance shielding and (131)Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe(2) system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method. The intermolecular interaction-induced binary chemical shift delta, the anisotropy of the shielding tensor Deltasigma, and the NQC constant along the internuclear axis chi( parallel) are calculated as a function of the internuclear distance. DHF shielding calculations are carried out using gauge-including atomic orbitals. For comparison, the full leading-order one-electron Breit-Pauli perturbation theory (BPPT) is applied using a common gauge origin. Electron correlation effects are studied at the nonrelativistic (NR) coupled-cluster singles and doubles with perturbational triples [CCSD(T)] level of theory. The fully relativistic second-order Moller-Plesset many-body perturbation (DMP2) theory is used to examine the cross coupling between correlation and relativity on NQC. The same is investigated for delta and Deltasigma by BPPT with a density functional theory model. A semiquantitative agreement between the BPPT and DHF binary property curves is obtained for delta and Deltasigma in Xe(2). For these properties, the currently most complete theoretical description is obtained by a piecewise approximation where the uncorrelated relativistic DHF results obtained close to the basis-set limit are corrected, on the one hand, for NR correlation effects and, on the other hand, for the BPPT-based cross coupling of relativity and correlation. For chi( parallel), the fully relativistic DMP2 results obtain a correction for NR correlation effects beyond MP2. The computed temperature dependence of the second virial coefficient of the (129)Xe nuclear shielding is compared to experiment in Xe gas. Our best results, obtained with the piecewise approximation for the binary chemical shift combined with the

  11. Non-orthogonal internally contracted multi-configurational perturbation theory (NICPT): Dynamic electron correlation for large, compact active spaces

    Science.gov (United States)

    Kähler, Sven; Olsen, Jeppe

    2017-11-01

    A computational method is presented for systems that require high-level treatments of static and dynamic electron correlation but cannot be treated using conventional complete active space self-consistent field-based methods due to the required size of the active space. Our method introduces an efficient algorithm for perturbative dynamic correlation corrections for compact non-orthogonal MCSCF calculations. In the algorithm, biorthonormal expansions of orbitals and CI-wave functions are used to reduce the scaling of the performance determining step from quadratic to linear in the number of configurations. We describe a hierarchy of configuration spaces that can be chosen for the active space. Potential curves for the nitrogen molecule and the chromium dimer are compared for different configuration spaces. Already the most compact spaces yield qualitatively correct potentials that with increasing size of configuration spaces systematically approach complete active space results.

  12. Extension of PENELOPE to protons: simulation of nuclear reactions and benchmark with Geant4.

    Science.gov (United States)

    Sterpin, E; Sorriaux, J; Vynckier, S

    2013-11-01

    Describing the implementation of nuclear reactions in the extension of the Monte Carlo code (MC) PENELOPE to protons (PENH) and benchmarking with Geant4. PENH is based on mixed-simulation mechanics for both elastic and inelastic electromagnetic collisions (EM). The adopted differential cross sections for EM elastic collisions are calculated using the eikonal approximation with the Dirac-Hartree-Fock-Slater atomic potential. Cross sections for EM inelastic collisions are computed within the relativistic Born approximation, using the Sternheimer-Liljequist model of the generalized oscillator strength. Nuclear elastic and inelastic collisions were simulated using explicitly the scattering analysis interactive dialin database for (1)H and ICRU 63 data for (12)C, (14)N, (16)O, (31)P, and (40)Ca. Secondary protons, alphas, and deuterons were all simulated as protons, with the energy adapted to ensure consistent range. Prompt gamma emission can also be simulated upon user request. Simulations were performed in a water phantom with nuclear interactions switched off or on and integral depth-dose distributions were compared. Binary-cascade and precompound models were used for Geant4. Initial energies of 100 and 250 MeV were considered. For cases with no nuclear interactions simulated, additional simulations in a water phantom with tight resolution (1 mm in all directions) were performed with FLUKA. Finally, integral depth-dose distributions for a 250 MeV energy were computed with Geant4 and PENH in a homogeneous phantom with, first, ICRU striated muscle and, second, ICRU compact bone. For simulations with EM collisions only, integral depth-dose distributions were within 1%/1 mm for doses higher than 10% of the Bragg-peak dose. For central-axis depth-dose and lateral profiles in a phantom with tight resolution, there are significant deviations between Geant4 and PENH (up to 60%/1 cm for depth-dose distributions). The agreement is much better with FLUKA, with deviations within

  13. Dirac R-matrix calculations of electron-impact excitation of neon-like krypton

    Energy Technology Data Exchange (ETDEWEB)

    Griffin, D C; Ballance, C P [Department of Physics, Rollins College, Winter Park, FL 32789 (United States); Mitnik, D M [Instituto de Astronomia y Fisica del Espacio, and Departamento de Fisica, Universidad de Buenos Aires (Argentina); Berengut, J C [School of Physics, University of New South Wales, Sydney 2052 (Australia)

    2008-11-14

    We have employed the Dirac R-matrix method to determine electron-impact excitation cross sections and effective collision strengths in Ne-like Kr{sup 26+}. Both the configuration-interaction expansion of the target and the close-coupling expansion employed in the scattering calculation included 139 levels up through n = 5. Many of the cross sections are found to exhibit very strong resonances, yet the effects of radiation damping on the resonance contributions are relatively small. Using these collisional data along with multi-configuration Dirac-Fock radiative rates, we have performed collisional-radiative modeling calculations to determine line-intensity ratios for various radiative transitions that have been employed for diagnostics of other Ne-like ions.

  14. MC-PDFT can calculate singlet-triplet splittings of organic diradicals

    Science.gov (United States)

    Stoneburner, Samuel J.; Truhlar, Donald G.; Gagliardi, Laura

    2018-02-01

    The singlet-triplet splittings of a set of diradical organic molecules are calculated using multiconfiguration pair-density functional theory (MC-PDFT), and the results are compared with those obtained by Kohn-Sham density functional theory (KS-DFT) and complete active space second-order perturbation theory (CASPT2) calculations. We found that MC-PDFT, even with small and systematically defined active spaces, is competitive in accuracy with CASPT2, and it yields results with greater accuracy and precision than Kohn-Sham DFT with the parent functional. MC-PDFT also avoids the challenges associated with spin contamination in KS-DFT. It is also shown that MC-PDFT is much less computationally expensive than CASPT2 when applied to larger active spaces, and this illustrates the promise of this method for larger diradical organic systems.

  15. Performance of quantum Monte Carlo for calculating molecular bond lengths

    Energy Technology Data Exchange (ETDEWEB)

    Cleland, Deidre M., E-mail: deidre.cleland@csiro.au; Per, Manolo C., E-mail: manolo.per@csiro.au [CSIRO Virtual Nanoscience Laboratory, 343 Royal Parade, Parkville, Victoria 3052 (Australia)

    2016-03-28

    This work investigates the accuracy of real-space quantum Monte Carlo (QMC) methods for calculating molecular geometries. We present the equilibrium bond lengths of a test set of 30 diatomic molecules calculated using variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) methods. The effect of different trial wavefunctions is investigated using single determinants constructed from Hartree-Fock (HF) and Density Functional Theory (DFT) orbitals with LDA, PBE, and B3LYP functionals, as well as small multi-configurational self-consistent field (MCSCF) multi-determinant expansions. When compared to experimental geometries, all DMC methods exhibit smaller mean-absolute deviations (MADs) than those given by HF, DFT, and MCSCF. The most accurate MAD of 3 ± 2 × 10{sup −3} Å is achieved using DMC with a small multi-determinant expansion. However, the more computationally efficient multi-determinant VMC method has a similar MAD of only 4.0 ± 0.9 × 10{sup −3} Å, suggesting that QMC forces calculated from the relatively simple VMC algorithm may often be sufficient for accurate molecular geometries.

  16. CONTAIN calculations

    International Nuclear Information System (INIS)

    Scholtyssek, W.

    1995-01-01

    In the first phase of a benchmark comparison, the CONTAIN code was used to calculate an assumed EPR accident 'medium-sized leak in the cold leg', especially for the first two days after initiation of the accident. The results for global characteristics compare well with those of FIPLOC, MELCOR and WAVCO calculations, if the same materials data are used as input. However, significant differences show up for local quantities such as flows through leakages. (orig.)

  17. Burnout calculation

    International Nuclear Information System (INIS)

    Li, D.

    1980-01-01

    Reviewed is the effect of heat flux of different system parameters on critical density in order to give an initial view on the value of several parameters. A thorough analysis of different equations is carried out to calculate burnout is steam-water flows in uniformly heated tubes, annular, and rectangular channels and rod bundles. Effect of heat flux density distribution and flux twisting on burnout and storage determination according to burnout are commended [ru

  18. [Mo2(CN)11]:5- A detailed description of ligand-field spectra and magnetic properties by first-principles calculations.

    Science.gov (United States)

    Hendrickx, Marc F A; Clima, S; Chibotaru, L F; Ceulemans, A

    2005-10-06

    An ab initio multiconfigurational approach has been used to calculate the ligand-field spectrum and magnetic properties of the title cyano-bridged dinuclear molybdenum complex. The rather large magnetic coupling parameter J for a single cyano bridge, as derived experimentally for this complex by susceptibility measurements, is confirmed to a high degree of accuracy by our CASPT2 calculations. Its electronic structure is rationalized in terms of spin-spin coupling between the two constituent hexacyano-monomolybdate complexes. An in-depth analysis on the basis of Anderson's kinetic exchange theory provides a qualitative picture of the calculated CASSCF antiferromagnetic ground-state eigenvector in the Mo dimer. Dynamic electron correlations as incorporated into our first-principles calculations by means of the CASPT2 method are essential to obtain quantitative agreement between theory and experiment.

  19. Relativistic calculations of the fine-structure intervals of the ns2np2P terms and the ionization energies of the Ca-, Sr-and Ba- ions

    International Nuclear Information System (INIS)

    Wijesundera, W.P.; Vosko, S.H.; Parpia, F.A.

    1996-01-01

    We report new calculations of the energy differences between the ns 1/2 2 np 1/2 and ns 1/2 2 np 3/2 levels of the Ca - , Sr - and Ba - ions; here n 4, 5 and 6 for Ca - , Sr - and Ba - , respectively. The electron affinities of Ca, Ba and Sr have also been calculated. All estimates were obtained by performing a series of multiconfiguration Dirac-Fock calculations for the neutral atoms and their anions. Correlations among valence electrons in both the ground and excited states were included in these calculations. Our estimate of the fine structure of the ground state of Sr - is in good agreement with recent measurements. Our estimates of the electron affinities of Ca, Sr and Ba are in reasonable agreement with experiment. (author)

  20. Dirac R -matrix calculations for the electron-impact excitation of neutral tungsten providing noninvasive diagnostics for magnetic confinement fusion

    Science.gov (United States)

    Smyth, R. T.; Ballance, C. P.; Ramsbottom, C. A.; Johnson, C. A.; Ennis, D. A.; Loch, S. D.

    2018-05-01

    Neutral tungsten is the primary candidate as a wall material in the divertor region of the International Thermonuclear Experimental Reactor (ITER). The efficient operation of ITER depends heavily on precise atomic physics calculations for the determination of reliable erosion diagnostics, helping to characterize the influx of tungsten impurities into the core plasma. The following paper presents detailed calculations of the atomic structure of neutral tungsten using the multiconfigurational Dirac-Fock method, drawing comparisons with experimental measurements where available, and includes a critical assessment of existing atomic structure data. We investigate the electron-impact excitation of neutral tungsten using the Dirac R -matrix method, and by employing collisional-radiative models, we benchmark our results with recent Compact Toroidal Hybrid measurements. The resulting comparisons highlight alternative diagnostic lines to the widely used 400.88-nm line.

  1. Reliability calculations

    International Nuclear Information System (INIS)

    Petersen, K.E.

    1986-03-01

    Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very complex systems. In order to increase the applicability of the programs variance reduction techniques can be applied to speed up the calculation process. Variance reduction techniques have been studied and procedures for implementation of importance sampling are suggested. (author)

  2. Calculator calculus

    CERN Document Server

    McCarty, George

    1982-01-01

    How THIS BOOK DIFFERS This book is about the calculus. What distinguishes it, however, from other books is that it uses the pocket calculator to illustrate the theory. A computation that requires hours of labor when done by hand with tables is quite inappropriate as an example or exercise in a beginning calculus course. But that same computation can become a delicate illustration of the theory when the student does it in seconds on his calculator. t Furthermore, the student's own personal involvement and easy accomplishment give hi~ reassurance and en­ couragement. The machine is like a microscope, and its magnification is a hundred millionfold. We shall be interested in limits, and no stage of numerical approximation proves anything about the limit. However, the derivative of fex) = 67.SgX, for instance, acquires real meaning when a student first appreciates its values as numbers, as limits of 10 100 1000 t A quick example is 1.1 , 1.01 , 1.001 , •••• Another example is t = 0.1, 0.01, in the functio...

  3. Reliability Calculations

    DEFF Research Database (Denmark)

    Petersen, Kurt Erling

    1986-01-01

    Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety...... and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic...... approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very...

  4. Atomic structure calculations for F-like tungsten

    Science.gov (United States)

    Sunny, Aggarwal

    2014-09-01

    Energy levels, wavefunction compositions and lifetimes have been computed for all levels of 1s22s22p5, 1s22s2p6, 1s22s22p43s, 1s22s22p43p, and 1s22s22p43d configurations in highly charged F-like tungsten ion. The multiconfigurational Dirac—Fock method (MCDF) is adopted to generate the wavefunctions. We have also presented the transition wavelengths, oscillator strengths, transition probabilities, and line strengths for the electric dipole (E1) and magnetic quadrupole (M2) transition from the 1s22s22p5 ground configuration. We have performed parallel calculations with the flexible atomic code (FAC) for comparing the atomic data. The reliability of present data is assessed by comparison with other theoretical and experimental data available in the literature. Good agreement is found between our results and those obtained using different approaches confirm the quality of our results. Additionally, we have predicted some new atomic data for F-like W that were not available so far and may be important for plasma diagnostic analysis in fusion plasma.

  5. Relativistic configuration-interaction calculations of electric dipole n=2−n=3 transitions for medium-charge Li-like ions

    Energy Technology Data Exchange (ETDEWEB)

    Deng, Banglin, E-mail: banglindeng@yahoo.cn [Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, Sichuan (China); Jiang, Gang [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, Sichuan (China); Zhang, Chuanyu [Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, Sichuan (China)

    2014-09-15

    In this work, the multi-configuration Dirac–Fock and relativistic configuration-interaction methods have been used to calculate the transition wavelengths, electric dipole transition probabilities, line strengths, and absorption oscillator strengths for the 2s–3p, 2p–3s, and 2p–3d transitions in Li-like ions with nuclear charge Z=7–30. Our calculated values are in good agreement with previous experimental and theoretical results. We took the contributions from Breit interaction, finite nuclear mass corrections, and quantum electrodynamics corrections to the initial and final levels into account, and also found that the contributions from Breit interaction, self-energy, and vacuum polarization grow fast with increasing nuclear charge for a fixed configuration. The ratio of the velocity to length form of the transition rate (A{sub v}/A{sub l}) was used to estimate the accuracy of our calculations.

  6. Comprehensive calculations of 4p and 4d lifetimes for the Cu sequence

    International Nuclear Information System (INIS)

    Curtis, L.J.; Theodosiou, C.E.

    1989-01-01

    Computed lifetimes for the 4p 2 P/sub 1/2/, 4p 2 P/sub 3/2/, 4d 2 D/sub 3/2/, and 4d 2 D/sub 5/2/ levels in the copper isoelectronic sequence are presented for atomic numbers Z = 29--92. These calculations agree well with recent high-precision lifetime measurements, conflict with the isoelectronic trend of single-configuration Dirac-Fock calculations, and agree at lower Z with the multiplet values of multiconfiguration Hartree-Fock calculations using experimental transition energies. Our calculations involve the inclusion of experimental energy-level data and the use of a Hartree-Slater potential to represent the ionic core. It is found that the core-polarization effects are significant and must be included to obtain agreement with experiment, at least for the lower members of the isoelectronic sequence. As part of the study, we have combined semiempirical parametrizations of the existing database with Dirac-Fock calculations to produce a set of values for the ionization potentials and the 4p and 4d excitation energies for all stable ions in this sequence

  7. Correlation functions for fully or partially state-resolved reactive scattering calculations

    International Nuclear Information System (INIS)

    Manthe, Uwe; Welsch, Ralph

    2014-01-01

    Flux correlation functions and the quantum transition state concept are important tools for the accurate description of polyatomic reaction processes. Combined with the multi-configurational time-dependent Hartree approach, they facilitate rigorous full-dimensional calculations of cumulative and initial-state selected reaction probabilities for six atom reactions. In recent work [R. Welsch, F. Huarte-Larrañaga, and U. Manthe, J. Chem. Phys. 136, 064117 (2012)], an approach which allows one to calculate also state-to-state reaction probabilities within the quantum transition state concept has been introduced. This article presents further developments. Alternative generalized flux correlation functions are introduced and discussed. Equations for the calculation of fully state-resolved differential cross section using arbitrary definitions of the body fixed frame are derived. An approach for the efficient calculation of partially state-resolved observables as a function of the collision energy is introduced. Finally, numerical test studying the D + H 2 reaction illustrate important aspects of the formalism

  8. Ab initio calculations of the {sup 33}S 3p{sup 4} {sup 3}P{sub J} and {sup 33}S{sup -}/{sup 37,} {sup 35}Cl 3p{sup 5} {sup 2}P{sup o}{sub J} hyperfine structures

    Energy Technology Data Exchange (ETDEWEB)

    Carette, T; Godefroid, M R, E-mail: tcarette@ulb.ac.be, E-mail: mrgodef@ulb.ac.be [Chimie Quantique et Photophysique, CP160/09, Universite Libre de Bruxelles, Avenue FD Roosevelt 50, B-1050 Brussels (Belgium)

    2011-05-28

    We present highly correlated multi-configuration Hartree-Fock (MCHF) calculations of the hyperfine structure of the 3p{sup 5} {sup 2}P{sup o}{sub J} levels of {sup 33}S{sup -} and {sup 35,} {sup 37}Cl. We obtain good agreement with observation. The hyperfine structure of the neutral sulphur {sup 33}S 3p{sup 4} {sup 3}P{sub J} lowest multiplet that has never been measured to the knowledge of the authors is also estimated theoretically. We discuss some interesting observations made on the description of the atomic core in MCHF theory.

  9. A single-electron picture based on the multiconfiguration time-dependent Hartree-Fock method: application to the anisotropic ionization and subsequent high-harmonic generation of the CO molecule

    Science.gov (United States)

    Ohmura, S.; Kato, T.; Oyamada, T.; Koseki, S.; Ohmura, H.; Kono, H.

    2018-02-01

    The mechanisms of anisotropic near-IR tunnel ionization and high-order harmonic generation (HHG) in a CO molecule are theoretically investigated by using the multiconfiguration time-dependent Hartree-Fock (MCTDHF) method developed for the simulation of multielectron dynamics of molecules. The multielectron dynamics obtained by numerically solving the equations of motion (EOMs) in the MCTDHF method is converted to a single orbital picture in the natural orbital representation where the first-order reduced density matrix is diagonalized. The ionization through each natural orbital is examined and the process of HHG is classified into different optical paths designated by a combinations of initial, intermediate and final natural orbitals. The EOMs for natural spin-orbitals are also derived within the framework of the MCTDHF, which maintains the first-order reduced density matrix to be a diagonal one throughout the time propagation of a many-electron wave function. The orbital dependent, time-dependent effective potentials that govern the dynamics of respective time-dependent natural orbitals are deduced from the derived EOMs, of which the temporal variation can be used to interpret the motion of the electron density associated with each natural spin-orbital. The roles of the orbital shape, multiorbital ionization, linear Stark effect and multielectron interaction in the ionization and HHG of a CO molecule are revealed by the effective potentials obtained. When the laser electric field points to the nucleus O from C, tunnel ionization from the C atom side is enhanced; a hump structure originating from multielectron interaction is then formed on the top of the field-induced distorted barrier of the HOMO effective potential. This hump formation, responsible for the directional anisotropy of tunnel ionization, restrains the influence of the linear Stark effect on the energy shifts of bound states.

  10. Calculation of levels, transition rates, and lifetimes for the arsenic isoelectronic sequence Sn XVIII-Ba XXIV, W XLII

    Science.gov (United States)

    Wang, K.; Chen, Z. B.; Chen, C. Y.; Yan, J.; Dang, W.; Zhao, X. H.; Yang, X.

    2017-09-01

    Multi-configuration Dirac-Fock (MCDF) calculations of energy levels, wavelengths, oscillator strengths, lifetimes, and electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), magnetic quadrupole (M2) transition rates are reported for the arsenic isoelectronic sequence Sn XVIII-Ba XXIV, W XLII. Results are presented among the 86 levels of the 4s2 4p3, 4 s 4p4, 4p5, 4s2 4p2 4 d, and 4 s 4p3 4 d configurations in each ion. The relativistic atomic structure package GRASP2K is adopted for the calculations, in which the contributions from the correlations within the n ≤ 7 complexes, Breit interaction (BI) and quantum electrodynamics (QED) effects are taking into account. The many-body perturbation theory (MBPT) method is also employed as an independent calculation for comparison purposes, taking W XLII as an example. Calculated results are compared with data from other calculations and the observed values from the Atomic Spectra Database (ASD) of the National Institute of Standards and Technology (NIST). Good agreements are obtained. i.e, the accuracy of our energy levels is assessed to be better than 0.6%. These accurate theoretical data should be useful for diagnostics of hot plasmas in fusion devices.

  11. Atomic structure calculations and identification of EUV and SXR spectral lines in Sr XXX

    Science.gov (United States)

    Goyal, Arun; Khatri, Indu; Aggarwal, Sunny; Singh, A. K.; Mohan, Man

    2015-08-01

    We report an extensive theoretical study of atomic data for Sr XXX in a wide range with L-shell electron excitations to the M-shell. We have calculated energy levels, wave-function compositions and lifetimes for lowest 113 fine structure levels and wavelengths of an extreme Ultraviolet (EUV) and soft X-ray (SXR) transitions. We have employed multi-configuration Dirac Fock method (MCDF) approach within the framework of Dirac-Coulomb Hamiltonian including quantum electrodynamics (QED) and Breit corrections. We have also presented the radiative data for electric and magnetic dipole (E1, M1) and quadrupole (E2, M2) transitions from the ground state. We have made comparisons with available energy levels compiled by NIST and achieve good agreement. But due to inadequate data in the literature, analogous relativistic distorted wave calculations have also been performed using flexible atomic code (FAC) to assess the reliability and accuracy of our results. Additionally, we have provided new atomic data for Sr XXX which is not published elsewhere in the literature and we believe that our results may be beneficial in fusion plasma research and astrophysical investigations and applications.

  12. First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions.

    Science.gov (United States)

    Valiev, R R; Cherepanov, V N; Baryshnikov, G V; Sundholm, D

    2018-02-28

    A method for calculating the rate constants for internal-conversion (k IC ) and intersystem-crossing (k ISC ) processes within the adiabatic and Franck-Condon (FC) approximations is proposed. The applicability of the method is demonstrated by calculation of k IC and k ISC for a set of organic and organometallic compounds with experimentally known spectroscopic properties. The studied molecules were pyrromethene-567 dye, psoralene, hetero[8]circulenes, free-base porphyrin, naphthalene, and larger polyacenes. We also studied fac-Alq 3 and fac-Ir(ppy) 3 , which are important molecules in organic light emitting diodes (OLEDs). The excitation energies were calculated at the multi-configuration quasi-degenerate second-order perturbation theory (XMC-QDPT2) level, which is found to yield excitation energies in good agreement with experimental data. Spin-orbit coupling matrix elements, non-adiabatic coupling matrix elements, Huang-Rhys factors, and vibrational energies were calculated at the time-dependent density functional theory (TDDFT) and complete active space self-consistent field (CASSCF) levels. The computed fluorescence quantum yields for the pyrromethene-567 dye, psoralene, hetero[8]circulenes, fac-Alq 3 and fac-Ir(ppy) 3 agree well with experimental data, whereas for the free-base porphyrin, naphthalene, and the polyacenes, the obtained quantum yields significantly differ from the experimental values, because the FC and adiabatic approximations are not accurate for these molecules.

  13. Magnetic Field Calculator

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The Magnetic Field Calculator will calculate the total magnetic field, including components (declination, inclination, horizontal intensity, northerly intensity,...

  14. Ab initio calculation of scattering length and cross sections at very low energies for electron-helium scattering

    International Nuclear Information System (INIS)

    Saha, H.P.

    1993-01-01

    The multiconfiguration Hartree-Fock method for continuum wave functions has been used to calculate the scattering length and phase shifts over extremely low energies ranging from 0 to 1 eV very accurately for electron-helium scattering. The scattering length is calculated very accurately with wave functions computed exactly at zero energy, resulting in an upper bound of 1.1784. The electron correlation and polarization of the target by the scattering electron, which are very important in these calculations, have been taken into account in an accurate ab initio manner through the configuration-interaction procedure by optimizing both bound and continuum orbitals simultaneously at each kinetic energy of the scattered electron. Detailed results for scattering length, differential, total, and momentum-transfer cross sections obtained from the phase shifts are presented. The present scattering length is found to be in excellent agreement with the experimental result of Andrick and Bitsch [J. Phys. B 8, 402 (1975)] and the theoretical result of O'Malley, Burke, and Berrington [J. Phys. B 12, 953 (1979)]. There is excellent agreement between the present total cross sections and the corresponding experimental measurements of Buckman and Lohmann [J. Phys. B 19, 2547 (1986)]. The present momentum-transfer cross sections also show remarkable agreement with the experimental results of Crompton, Elford, and Robertson [Aust. J. Phys. 23, 667 (1970)

  15. Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling

    Energy Technology Data Exchange (ETDEWEB)

    Grell, Gilbert; Bokarev, Sergey I., E-mail: sergey.bokarev@uni-rostock.de; Kühn, Oliver [Institut für Physik, Universität Rostock, D-18051 Rostock (Germany); Winter, Bernd; Seidel, Robert [Helmholtz-Zentrum Berlin für Materialien und Energie, Methods for Material Development, Albert-Einstein-Strasse 15, D-12489 Berlin (Germany); Aziz, Emad F. [Helmholtz-Zentrum Berlin für Materialien und Energie, Methods for Material Development, Albert-Einstein-Strasse 15, D-12489 Berlin (Germany); Department of Physics, Freie Universität Berlin, Arnimalle 14, D-14159 Berlin (Germany); Aziz, Saadullah G. [Chemistry Department, Faculty of Science, King Abdulaziz University, 21589 Jeddah (Saudi Arabia)

    2015-08-21

    X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due to the multi-configurational and spin-mixed nature of the many-electron wave function. Here, the restricted active space self-consistent field method including spin-orbit coupling is used to cope with this challenge and to calculate valence- and core-level photoelectron spectra. The intensities are estimated within the frameworks of the Dyson orbital formalism and the sudden approximation. Thereby, we utilize an efficient computational algorithm that is based on a biorthonormal basis transformation. The approach is applied to the valence photoionization of the gas phase water molecule and to the core ionization spectrum of the [Fe(H{sub 2}O){sub 6}]{sup 2+} complex. The results show good agreement with the experimental data obtained in this work, whereas the sudden approximation demonstrates distinct deviations from experiments.

  16. CO2 flowrate calculator

    International Nuclear Information System (INIS)

    Carossi, Jean-Claude

    1969-02-01

    A CO 2 flowrate calculator has been designed for measuring and recording the gas flow in the loops of Pegase reactor. The analog calculator applies, at every moment, Bernoulli's formula to the values that characterize the carbon dioxide flow through a nozzle. The calculator electronics is described (it includes a sampling calculator and a two-variable function generator), with its amplifiers, triggers, interpolator, multiplier, etc. Calculator operation and setting are presented

  17. Heterogeneous Calculation of {epsilon}

    Energy Technology Data Exchange (ETDEWEB)

    Jonsson, Alf

    1961-02-15

    A heterogeneous method of calculating the fast fission factor given by Naudet has been applied to the Carlvik - Pershagen definition of {epsilon}. An exact calculation of the collision probabilities is included in the programme developed for the Ferranti - Mercury computer.

  18. Heterogeneous Calculation of ε

    International Nuclear Information System (INIS)

    Jonsson, Alf

    1961-02-01

    A heterogeneous method of calculating the fast fission factor given by Naudet has been applied to the Carlvik - Pershagen definition of ε. An exact calculation of the collision probabilities is included in the programme developed for the Ferranti - Mercury computer

  19. Atomic structure calculations and identification of EUV and SXR spectral lines in Sr XXX

    International Nuclear Information System (INIS)

    Goyal, Arun; Khatri, Indu; Aggarwal, Sunny; Singh, A.K.; Mohan, Man

    2015-01-01

    We report an extensive theoretical study of atomic data for Sr XXX in a wide range with L-shell electron excitations to the M-shell. We have calculated energy levels, wave-function compositions and lifetimes for lowest 113 fine structure levels and wavelengths of an extreme Ultraviolet (EUV) and soft X-ray (SXR) transitions. We have employed multi-configuration Dirac Fock method (MCDF) approach within the framework of Dirac–Coulomb Hamiltonian including quantum electrodynamics (QED) and Breit corrections. We have also presented the radiative data for electric and magnetic dipole (E1, M1) and quadrupole (E2, M2) transitions from the ground state. We have made comparisons with available energy levels compiled by NIST and achieve good agreement. But due to inadequate data in the literature, analogous relativistic distorted wave calculations have also been performed using flexible atomic code (FAC) to assess the reliability and accuracy of our results. Additionally, we have provided new atomic data for Sr XXX which is not published elsewhere in the literature and we believe that our results may be beneficial in fusion plasma research and astrophysical investigations and applications. - Highlights: • 113 Lowest levels for Sr XXX are calculated. • Extreme Ultraviolet (EUV) and soft-X ray (SXR) spectral lines are identified. • Wavelengths of EUV and SXR spectral lines are reported. • E1, E2, M1 and M2 transition rates, oscillator strengths and lines strengths for lowest 113 levels are presented. • Lifetimes for lowest 113 fine structure levels are provided

  20. Core calculations of JMTR

    Energy Technology Data Exchange (ETDEWEB)

    Nagao, Yoshiharu [Japan Atomic Energy Research Inst., Oarai, Ibaraki (Japan). Oarai Research Establishment

    1998-03-01

    In material testing reactors like the JMTR (Japan Material Testing Reactor) of 50 MW in Japan Atomic Energy Research Institute, the neutron flux and neutron energy spectra of irradiated samples show complex distributions. It is necessary to assess the neutron flux and neutron energy spectra of an irradiation field by carrying out the nuclear calculation of the core for every operation cycle. In order to advance core calculation, in the JMTR, the application of MCNP to the assessment of core reactivity and neutron flux and spectra has been investigated. In this study, in order to reduce the time for calculation and variance, the comparison of the results of the calculations by the use of K code and fixed source and the use of Weight Window were investigated. As to the calculation method, the modeling of the total JMTR core, the conditions for calculation and the adopted variance reduction technique are explained. The results of calculation are shown. Significant difference was not observed in the results of neutron flux calculations according to the difference of the modeling of fuel region in the calculations by K code and fixed source. The method of assessing the results of neutron flux calculation is described. (K.I.)

  1. Calculations with spectroscopic accuracy for energies, transition rates, hyperfine interaction constants, and Landé gJ-factors in nitrogen-like Kr XXX

    Science.gov (United States)

    Wang, K.; Li, S.; Jönsson, P.; Fu, N.; Dang, W.; Guo, X. L.; Chen, C. Y.; Yan, J.; Chen, Z. B.; Si, R.

    2017-01-01

    Extensive self-consistent multi-configuration Dirac-Fock (MCDF) calculations and second-order many-body perturbation theory (MBPT) calculations are performed for the lowest 272 states belonging to the 2s22p3, 2s2p4, 2p5, 2s22p23l, and 2s2p33l (l=s, p, d) configurations of N-like Kr XXX. Complete and consistent data sets of level energies, wavelengths, line strengths, oscillator strengths, lifetimes, AJ, BJ hyperfine interaction constants, Landé gJ-factors, and electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), magnetic quadrupole (M2) transition rates among all these levels are given. The present MCDF and MBPT results are compared with each other and with other available experimental and theoretical results. The mean relative difference between our two sets of level energies is only about 0.003% for these 272 levels. The accuracy of the present calculations are high enough to facilitate identification of many observed spectral lines. These accurate data can be served as benchmark for other calculations and can be useful for fusion plasma research and astrophysical applications.

  2. Electronics Environmental Benefits Calculator

    Data.gov (United States)

    U.S. Environmental Protection Agency — The Electronics Environmental Benefits Calculator (EEBC) was developed to assist organizations in estimating the environmental benefits of greening their purchase,...

  3. Electrical installation calculations basic

    CERN Document Server

    Kitcher, Christopher

    2013-01-01

    All the essential calculations required for basic electrical installation workThe Electrical Installation Calculations series has proved an invaluable reference for over forty years, for both apprentices and professional electrical installation engineers alike. The book provides a step-by-step guide to the successful application of electrical installation calculations required in day-to-day electrical engineering practice. A step-by-step guide to everyday calculations used on the job An essential aid to the City & Guilds certificates at Levels 2 and 3Fo

  4. Electrical installation calculations advanced

    CERN Document Server

    Kitcher, Christopher

    2013-01-01

    All the essential calculations required for advanced electrical installation workThe Electrical Installation Calculations series has proved an invaluable reference for over forty years, for both apprentices and professional electrical installation engineers alike. The book provides a step-by-step guide to the successful application of electrical installation calculations required in day-to-day electrical engineering practiceA step-by-step guide to everyday calculations used on the job An essential aid to the City & Guilds certificates at Levels 2 and 3For apprentices and electrical installatio

  5. Radar Signature Calculation Facility

    Data.gov (United States)

    Federal Laboratory Consortium — FUNCTION: The calculation, analysis, and visualization of the spatially extended radar signatures of complex objects such as ships in a sea multipath environment and...

  6. Waste Package Lifting Calculation

    International Nuclear Information System (INIS)

    H. Marr

    2000-01-01

    The objective of this calculation is to evaluate the structural response of the waste package during the horizontal and vertical lifting operations in order to support the waste package lifting feature design. The scope of this calculation includes the evaluation of the 21 PWR UCF (pressurized water reactor uncanistered fuel) waste package, naval waste package, 5 DHLW/DOE SNF (defense high-level waste/Department of Energy spent nuclear fuel)--short waste package, and 44 BWR (boiling water reactor) UCF waste package. Procedure AP-3.12Q, Revision 0, ICN 0, calculations, is used to develop and document this calculation

  7. Covariant boost and structure functions of baryons in Gross-Neveu models

    International Nuclear Information System (INIS)

    Brendel, Wieland; Thies, Michael

    2010-01-01

    Baryons in the large N limit of two-dimensional Gross-Neveu models are reconsidered. The time-dependent Dirac-Hartree-Fock approach is used to boost a baryon to any inertial frame and shown to yield the covariant energy-momentum relation. Momentum distributions are computed exactly in arbitrary frames and used to interpolate between the rest frame and the infinite momentum frame, where they are related to structure functions. Effects from the Dirac sea depend sensitively on the occupation fraction of the valence level and the bare fermion mass and do not vanish at infinite momentum. In the case of the kink baryon, they even lead to divergent quark and antiquark structure functions at x=0.

  8. Sampling procedures using optical-data and partial wave cross sections in a Monte Carlo code for simulating kilovolt electron and positron transport in solids

    International Nuclear Information System (INIS)

    Fernandez-Varea, J.M.; Salvat, F.; Liljequist, D.

    1994-09-01

    The details of a Monte Carlo code for computing the penetration and energy loss of electrons and positrons in solids are described. The code, intended for electrons and positrons with energies from ∼ 100 eV to ∼ 100 keV, is based on the simulation of individual elastic and inelastic collisions. Elastic collisions are simulated using differential cross sections computed by the relativistic partial wave method applied to a muffin-tin Dirac-Hartree-Fock-Slater potential. Inelastic collisions are simulated by means of a model based on optical and photoelectric data, which are extended to the non-zero momentum transfer region by means of somewhat different algorithms for valence electron excitations and inner-shell excitations. This report focuses on the description of detailed formulae and sampling methods. 10 refs, 3 figs, 8 tabs

  9. PWR core design calculations

    International Nuclear Information System (INIS)

    Trkov, A.; Ravnik, M.; Zeleznik, N.

    1992-01-01

    Functional description of the programme package Cord-2 for PWR core design calculations is presented. Programme package is briefly described. Use of the package and calculational procedures for typical core design problems are treated. Comparison of main results with experimental values is presented as part of the verification process. (author) [sl

  10. Uneconomical top calculation method

    International Nuclear Information System (INIS)

    De Noord, M.; Vanm Sambeek, E.J.W.

    2003-08-01

    The methodology used to calculate the financial gap of renewable electricity sources and technologies is described. This methodology is used for calculating the production subsidy levels (MEP subsidies) for new renewable electricity projects in 2004 and 2005 in the Netherlands [nl

  11. Spectroscopic calculation of the excited electronic states with spin orbit effect of the molecule NaCs

    International Nuclear Information System (INIS)

    Bleik, S.; Korek, M.; Allouche, A.R.

    2004-01-01

    Full text.The existence of new experimental data on the alkali dimers has stimulated theoretical approaches, necessary to provide predictions accurate enough to be useful for interpretation and evenly for guidance of experiments. With the aim of improving the accuracy of predictions we will perform a theoretical study of the electronic structure of the molecule NaCs using a method mainly in the way by which core-valence effects are taken into account. To investigate the electronic structure of NaCs we will use the package CIPSI (Configuration Interaction by Perturbation of a multiconfiguration wave function Selected Interactively) of the Laboratoire de Physique Quantique (Toulouse, France). The atoms Na and Cs will be treated through non-empirical effective one electron core potentials of Durand and Barthelat type. Molecular orbitals for NaCs will be derived from Self Consistent field Calculations (SCF) and full valence Configuration Interaction (IC) calculations. A core-core interaction more elaborated than the usual approximation 1/R will be taken into account as the sum of an exponential repulsive term plus a long range dispersion term approximated by the well known London formula. Potential energy calculations will be performed for different molecular states, for numerous values of the inter-nuclear distance R in a wide range. Spectroscopic constants have been derived for the bound states with regular shape. A ro vibrational study have been performed for the ground states with a calculation of the rotational and centrifugal distortion constants. A calculation for the transition dipole moment and matrix elements have been done for the bound states

  12. Recent development of relativistic molecular theory

    International Nuclear Information System (INIS)

    Takahito, Nakajima; Kimihiko, Hirao

    2005-01-01

    Today it is common knowledge that relativistic effects are important in the heavy-element chemistry. The continuing development of the relativistic molecular theory is opening up rows of the periodic table that are impossible to treat with the non-relativistic approach. The most straightforward way to treat relativistic effects on heavy-element systems is to use the four-component Dirac-Hartree-Fock approach and its electron-correlation methods based on the Dirac-Coulomb(-Breit) Hamiltonian. The Dirac-Hartree-Fock (DHF) or Dirac-Kohn-Sham (DKS) equation with the four-component spinors composed of the large- and small-components demands severe computational efforts to solve, and its applications to molecules including heavy elements have been limited to small- to medium-size systems. Recently, we have developed a very efficient algorithm for the four-component DHF and DKS approaches. As an alternative approach, several quasi-relativistic approximations have also been proposed instead of explicitly solving the four-component relativistic equation. We have developed the relativistic elimination of small components (RESC) and higher-order Douglas-Kroll (DK) Hamiltonians within the framework of the two-component quasi-relativistic approach. The developing four-component relativistic and approximate quasi-relativistic methods have been implemented into a program suite named REL4D. In this article, we will introduce the efficient relativistic molecular theories to treat heavy-atomic molecular systems accurately via the four-component relativistic and the two-component quasi-relativistic approaches. We will also show several chemical applications including heavy-element systems with our relativistic molecular approaches. (author)

  13. Dose calculation for electrons

    International Nuclear Information System (INIS)

    Hirayama, Hideo

    1995-01-01

    The joint working group of ICRP/ICRU is advancing the works of reviewing the ICRP publication 51 by investigating the data related to radiation protection. In order to introduce the 1990 recommendation, it has been demanded to carry out calculation for neutrons, photons and electrons. As for electrons, EURADOS WG4 (Numerical Dosimetry) rearranged the data to be calculated at the meeting held in PTB Braunschweig in June, 1992, and the question and request were presented by Dr. J.L. Chartier, the responsible person, to the researchers who are likely to undertake electron transport Monte Carlo calculation. The author also has carried out the requested calculation as it was the good chance to do the mutual comparison among various computation codes regarding electron transport calculation. The content that the WG requested to calculate was the absorbed dose at depth d mm when parallel electron beam enters at angle α into flat plate phantoms of PMMA, water and ICRU4-element tissue, which were placed in vacuum. The calculation was carried out by the versatile electron-photon shower computation Monte Carlo code, EGS4. As the results, depth dose curves and the dependence of absorbed dose on electron energy, incident angle and material are reported. The subjects to be investigated are pointed out. (K.I.)

  14. Large scale GW calculations

    International Nuclear Information System (INIS)

    Govoni, Marco; Argonne National Lab., Argonne, IL; Galli, Giulia; Argonne National Lab., Argonne, IL

    2015-01-01

    We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm, which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. The newly developed technique was applied to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons

  15. Radioactive cloud dose calculations

    International Nuclear Information System (INIS)

    Healy, J.W.

    1984-01-01

    Radiological dosage principles, as well as methods for calculating external and internal dose rates, following dispersion and deposition of radioactive materials in the atmosphere are described. Emphasis has been placed on analytical solutions that are appropriate for hand calculations. In addition, the methods for calculating dose rates from ingestion are discussed. A brief description of several computer programs are included for information on radionuclides. There has been no attempt to be comprehensive, and only a sampling of programs has been selected to illustrate the variety available

  16. Handout on shielding calculation

    International Nuclear Information System (INIS)

    Heilbron Filho, P.F.L.

    1991-01-01

    In order to avoid the difficulties of the radioprotection supervisors in the tasks related to shielding calculations, is presented in this paper the basic concepts of shielding theory. It also includes exercises and examples. (author)

  17. Unit Cost Compendium Calculations

    Data.gov (United States)

    U.S. Environmental Protection Agency — The Unit Cost Compendium (UCC) Calculations raw data set was designed to provide for greater accuracy and consistency in the use of unit costs across the USEPA...

  18. PHYSICOCHEMICAL PROPERTY CALCULATIONS

    Science.gov (United States)

    Computer models have been developed to estimate a wide range of physical-chemical properties from molecular structure. The SPARC modeling system approaches calculations as site specific reactions (pKa, hydrolysis, hydration) and `whole molecule' properties (vapor pressure, boilin...

  19. Magnetic Field Grid Calculator

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The Magnetic Field Properties Calculator will computes the estimated values of Earth's magnetic field(declination, inclination, vertical component, northerly...

  20. Intercavitary implants dosage calculation

    International Nuclear Information System (INIS)

    Rehder, B.P.

    The use of spacial geometry peculiar to each treatment for the attainment of intercavitary and intersticial implants dosage calculation is presented. The study is made in patients with intercavitary implants by applying a modified Manchester technique [pt

  1. Casio Graphical Calculator Project.

    Science.gov (United States)

    Stott, Nick

    2001-01-01

    Shares experiences of a project aimed at developing and refining programs written on a Casio FX9750G graphing calculator. Describes in detail some programs used to develop mental strategies and problem solving skills. (MM)

  2. Small portable speed calculator

    Science.gov (United States)

    Burch, J. L.; Billions, J. C.

    1973-01-01

    Calculator is adapted stopwatch calibrated for fast accurate measurement of speeds. Single assembled unit is rugged, self-contained, and relatively inexpensive to manufacture. Potential market includes automobile-speed enforcement, railroads, and field-test facilities.

  3. Calculativeness and trust

    DEFF Research Database (Denmark)

    Frederiksen, Morten

    2014-01-01

    Williamson’s characterisation of calculativeness as inimical to trust contradicts most sociological trust research. However, a similar argument is found within trust phenomenology. This paper re-investigates Williamson’s argument from the perspective of Løgstrup’s phenomenological theory of trust....... Contrary to Williamson, however, Løgstrup’s contention is that trust, not calculativeness, is the default attitude and only when suspicion is awoken does trust falter. The paper argues that while Williamson’s distinction between calculativeness and trust is supported by phenomenology, the analysis needs...... to take actual subjective experience into consideration. It points out that, first, Løgstrup places trust alongside calculativeness as a different mode of engaging in social interaction, rather conceiving of trust as a state or the outcome of a decision-making process. Secondly, the analysis must take...

  4. Activities for Calculators.

    Science.gov (United States)

    Hiatt, Arthur A.

    1987-01-01

    Ten activities that give learners in grades 5-8 a chance to explore mathematics with calculators are provided. The activity cards involve such topics as odd addends, magic squares, strange projects, and conjecturing rules. (MNS)

  5. IRIS core criticality calculations

    International Nuclear Information System (INIS)

    Jecmenica, R.; Trontl, K.; Pevec, D.; Grgic, D.

    2003-01-01

    Three-dimensional Monte Carlo computer code KENO-VI of CSAS26 sequence of SCALE-4.4 code system was applied for pin-by-pin calculations of the effective multiplication factor for the first cycle IRIS reactor core. The effective multiplication factors obtained by the above mentioned Monte Carlo calculations using 27-group ENDF/B-IV library and 238-group ENDF/B-V library have been compared with the effective multiplication factors achieved by HELIOS/NESTLE, CASMO/SIMULATE, and modified CORD-2 nodal calculations. The results of Monte Carlo calculations are found to be in good agreement with the results obtained by the nodal codes. The discrepancies in effective multiplication factor are typically within 1%. (author)

  6. Current interruption transients calculation

    CERN Document Server

    Peelo, David F

    2014-01-01

    Provides an original, detailed and practical description of current interruption transients, origins, and the circuits involved, and how they can be calculated Current Interruption Transients Calculationis a comprehensive resource for the understanding, calculation and analysis of the transient recovery voltages (TRVs) and related re-ignition or re-striking transients associated with fault current interruption and the switching of inductive and capacitive load currents in circuits. This book provides an original, detailed and practical description of current interruption transients, origins,

  7. Source and replica calculations

    International Nuclear Information System (INIS)

    Whalen, P.P.

    1994-01-01

    The starting point of the Hiroshima-Nagasaki Dose Reevaluation Program is the energy and directional distributions of the prompt neutron and gamma-ray radiation emitted from the exploding bombs. A brief introduction to the neutron source calculations is presented. The development of our current understanding of the source problem is outlined. It is recommended that adjoint calculations be used to modify source spectra to resolve the neutron discrepancy problem

  8. Shielding calculations using FLUKA

    International Nuclear Information System (INIS)

    Yamaguchi, Chiri; Tesch, K.; Dinter, H.

    1988-06-01

    The dose equivalent on the surface of concrete shielding has been calculated using the Monte Carlo code FLUKA86 for incident proton energies from 10 to 800 GeV. The results have been compared with some simple equations. The value of the angular dependent parameter in Moyer's equation has been calculated from the locations where the values of the maximum dose equivalent occur. (author)

  9. Uncertainty calculations made easier

    International Nuclear Information System (INIS)

    Hogenbirk, A.

    1994-07-01

    The results are presented of a neutron cross section sensitivity/uncertainty analysis performed in a complicated 2D model of the NET shielding blanket design inside the ITER torus design, surrounded by the cryostat/biological shield as planned for ITER. The calculations were performed with a code system developed at ECN Petten, with which sensitivity/uncertainty calculations become relatively simple. In order to check the deterministic neutron transport calculations (performed with DORT), calculations were also performed with the Monte Carlo code MCNP. Care was taken to model the 2.0 cm wide gaps between two blanket segments, as the neutron flux behind the vacuum vessel is largely determined by neutrons streaming through these gaps. The resulting neutron flux spectra are in excellent agreement up to the end of the cryostat. It is noted, that at this position the attenuation of the neutron flux is about 1 l orders of magnitude. The uncertainty in the energy integrated flux at the beginning of the vacuum vessel and at the beginning of the cryostat was determined in the calculations. The uncertainty appears to be strongly dependent on the exact geometry: if the gaps are filled with stainless steel, the neutron spectrum changes strongly, which results in an uncertainty of 70% in the energy integrated flux at the beginning of the cryostat in the no-gap-geometry, compared to an uncertainty of only 5% in the gap-geometry. Therefore, it is essential to take into account the exact geometry in sensitivity/uncertainty calculations. Furthermore, this study shows that an improvement of the covariance data is urgently needed in order to obtain reliable estimates of the uncertainties in response parameters in neutron transport calculations. (orig./GL)

  10. Application of some Hartree-Fock model calculations to the analysis of atomic and free-ion optical spectra

    International Nuclear Information System (INIS)

    Hayhurst, T.L.

    1980-01-01

    Techniques for applying ab-initio calculations to the analysis of atomic spectra are investigated, along with the relationship between the semi-empirical and ab-initio forms of Slater-Condon theory. Slater-Condon theory is reviewed with a focus on the essential features that lead to the effective Hamiltonians associated with the semi-empirical form of the theory. Ab-initio spectroscopic parameters are calculated from wavefunctions obtained via self-consistent field methods, while multiconfiguration Hamiltonian matrices are constructed and diagonalized with computer codes written by Robert Cowan of Los Alamos Scientific Laboratory. Group theoretical analysis demonstrates that wavefunctions more general than Slater determinants (i.e. wavefunctions with radical correlations between electrons) lead to essentially the same parameterization of effective Hamiltonians. In the spirit of this analysis, a strategy is developed for adjusting ab-initio values of the spectroscopic parameters, reproducing parameters obtained by fitting the corresponding effective Hamiltonian. Secondary parameters are used to screen the calculated (primary) spectroscopic parameters, their values determined by least squares. Extrapolations of the secondary parameters determined from analyzed spectra are attempted to correct calculations of atoms and ions without experimental levels. The adjustment strategy and extrapolations are tested on the KI sequence from K 0+ through Fe 7+ , fitting to experimental levels for V 4+ , and Cr 5+ ; unobserved levels and spectra are predicted for several members of the sequence. A related problem is also discussed: Energy levels of the Uranium hexahalide complexes, (UX 6 ) 2- for X = F, Cl, Br, and I, are fit to an effective Hamiltonian (the f 2 configuration in O/sub h/ symmetry) with corrections proposed by Brian Judd

  11. Application of some Hartree-Fock model calculations to the analysis of atomic and free-ion optical spectra

    International Nuclear Information System (INIS)

    Hayhurst, T.L.

    1980-05-01

    Techniques for applying ab-initio calculations to the analysis of atomic spectra are investigated, along with the relationship between the semi-empirical and ab-initio forms of Slater-Condon theory. Slater-Condon theory is reviewed with a focus on the essential features that lead to the effective Hamiltonians associated with the semi-empirical form of the theory. Ab-initio spectroscopic parameters are calculated from wavefunctions obtained via self-consistent field methods, while multi-configuration Hamiltonian matrices are constructed and diagonalized with computer codes written by Robert Cowan of Los Alamos Scientific Laboratory. Group theoretical analysis demonstrates that wavefunctions more general than Slater determinants (i.e., wavefunctions with radial correlations between electrons) lead to essentially the same parameterization of effective Hamiltonians. In the spirit of this analysis, a strategy is developed for adjusting ab-initio values of the spectroscopic parameters, reproducing parameters obtained by fitting the corresponding effective Hamiltonian. Secondary parameters are used to screen the calculated (primary) spectroscopic parameters, their values determined by least squares. Extrapolations of the secondary parameters determined from analyzed spectra are attempted to correct calculations of atoms and ions without experimental levels. The adjustment strategy and extrapolations are tested on the K I sequence from K 0+ through Fe 7+ , fitting to experimental levels for V 4+ , and Cr 5+ ; unobserved levels and spectra are predicted for several members of the sequence. A related problem is also discussed: energy levels of the uranium hexahalide complexes, (UX 6 ) 2- for X = F, Cl, Br, and I, are fit to an effective Hamiltonian (the f 2 configuration in O/sub h/ symmetry) with corrections proposed by Brian Judd

  12. Online plasma calculator

    Science.gov (United States)

    Wisniewski, H.; Gourdain, P.-A.

    2017-10-01

    APOLLO is an online, Linux based plasma calculator. Users can input variables that correspond to their specific plasma, such as ion and electron densities, temperatures, and external magnetic fields. The system is based on a webserver where a FastCGI protocol computes key plasma parameters including frequencies, lengths, velocities, and dimensionless numbers. FastCGI was chosen to overcome security problems caused by JAVA-based plugins. The FastCGI also speeds up calculations over PHP based systems. APOLLO is built upon the WT library, which turns any web browser into a versatile, fast graphic user interface. All values with units are expressed in SI units except temperature, which is in electron-volts. SI units were chosen over cgs units because of the gradual shift to using SI units within the plasma community. APOLLO is intended to be a fast calculator that also provides the user with the proper equations used to calculate the plasma parameters. This system is intended to be used by undergraduates taking plasma courses as well as graduate students and researchers who need a quick reference calculation.

  13. Daylight calculations in practice

    DEFF Research Database (Denmark)

    Iversen, Anne; Roy, Nicolas; Hvass, Mette

    The aim of the project was to obtain a better understanding of what daylight calculations show and also to gain knowledge of how the different daylight simulation programs perform compared with each other. Experience has shown that results for the same room, obtained from two daylight simulation...... programs can give different results. This can be due to restrictions in the program itself and/or be due to the skills of the persons setting up the models. This is crucial as daylight calculations are used to document that the demands and recommendations to daylight levels outlined by building authorities....... The aim of the project was to obtain a better understanding of what daylight calculations show and also to gain knowledge of how the different daylight simulation programs perform compared with each other. Furthermore the aim was to provide knowledge of how to build up the 3D models that were...

  14. Calculating Quenching Weights

    CERN Document Server

    Salgado, C A; Salgado, Carlos A.; Wiedemann, Urs Achim

    2003-01-01

    We calculate the probability (``quenching weight'') that a hard parton radiates an additional energy fraction due to scattering in spatially extended QCD matter. This study is based on an exact treatment of finite in-medium path length, it includes the case of a dynamically expanding medium, and it extends to the angular dependence of the medium-induced gluon radiation pattern. All calculations are done in the multiple soft scattering approximation (Baier-Dokshitzer-Mueller-Peign\\'e-Schiff--Zakharov ``BDMPS-Z''-formalism) and in the single hard scattering approximation (N=1 opacity approximation). By comparison, we establish a simple relation between transport coefficient, Debye screening mass and opacity, for which both approximations lead to comparable results. Together with this paper, a CPU-inexpensive numerical subroutine for calculating quenching weights is provided electronically. To illustrate its applications, we discuss the suppression of hadronic transverse momentum spectra in nucleus-nucleus colli...

  15. Three recent TDHF calculations

    International Nuclear Information System (INIS)

    Weiss, M.S.

    1981-05-01

    Three applications of TDHF are discussed. First, vibrational spectra of a post grazing collision 40 Ca nucleus is examined and found to contain many high energy components, qualitatively consistent with recent Orsay experiments. Second, the fusion cross section in energy and angular momentum are calculated for 16 O + 24 Mg to exhibit the parameters of the low l window for this system. A sensitivity of the fusion cross section to the effective two body potential is discussed. Last, a preliminary analysis of 86 Kr + 139 La at E/sub lab/ = 505 MeV calculated in the frozen approximation is displayed, compared to experiment and discussed

  16. Fission neutron multiplicity calculations

    International Nuclear Information System (INIS)

    Maerten, H.; Ruben, A.; Seeliger, D.

    1991-01-01

    A model for calculating neutron multiplicities in nuclear fission is presented. It is based on the solution of the energy partition problem as function of mass asymmetry within a phenomenological approach including temperature-dependent microscopic energies. Nuclear structure effects on fragment de-excitation, which influence neutron multiplicities, are discussed. Temperature effects on microscopic energy play an important role in induced fission reactions. Calculated results are presented for various fission reactions induced by neutrons. Data cover the incident energy range 0-20 MeV, i.e. multiple chance fission is considered. (author). 28 refs, 13 figs

  17. Lattice cell burnup calculation

    International Nuclear Information System (INIS)

    Pop-Jordanov, J.

    1977-01-01

    Accurate burnup prediction is a key item for design and operation of a power reactor. It should supply information on isotopic changes at each point in the reactor core and the consequences of these changes on the reactivity, power distribution, kinetic characters, control rod patterns, fuel cycles and operating strategy. A basic stage in the burnup prediction is the lattice cell burnup calculation. This series of lectures attempts to give a review of the general principles and calculational methods developed and applied in this area of burnup physics

  18. PWR core design calculations

    Energy Technology Data Exchange (ETDEWEB)

    Trkov, A; Ravnik, M; Zeleznik, N [Inst. Jozef Stefan, Ljubljana (Slovenia)

    1992-07-01

    Functional description of the programme package Cord-2 for PWR core design calculations is presented. Programme package is briefly described. Use of the package and calculational procedures for typical core design problems are treated. Comparison of main results with experimental values is presented as part of the verification process. (author) [Slovenian] Opisali smo programski paket CORD-2, ki se uporablja pri projektnih izracunih sredice pri upravljanju tlacnovodnega reaktorja. Prikazana je uporaba paketa in racunskih postopkov za tipicne probleme, ki nastopajo pri projektiranju sredice. Primerjava glavnih rezultatov z eksperimentalnimi vrednostmi je predstavljena kot del preveritvenega procesa. (author)

  19. Calculating Student Grades.

    Science.gov (United States)

    Allswang, John M.

    1986-01-01

    This article provides two short microcomputer gradebook programs. The programs, written in BASIC for the IBM-PC and Apple II, provide statistical information about class performance and calculate grades either on a normal distribution or based on teacher-defined break points. (JDH)

  20. Cardiovascular risk calculation

    African Journals Online (AJOL)

    James A. Ker

    2014-08-20

    Aug 20, 2014 ... smoking and elevated blood sugar levels (diabetes mellitus). These risk ... These are risk charts, e.g. FRS, a non-laboratory-based risk calculation, and ... for hard cardiovascular end-points, such as coronary death, myocardial ...

  1. Cooling tower calculations

    International Nuclear Information System (INIS)

    Simonkova, J.

    1988-01-01

    The problems are summed up of the dynamic calculation of cooling towers with forced and natural air draft. The quantities and relations are given characterizing the simultaneous exchange of momentum, heat and mass in evaporative water cooling by atmospheric air in the packings of cooling towers. The method of solution is clarified in the calculation of evaporation criteria and thermal characteristics of countercurrent and cross current cooling systems. The procedure is demonstrated of the calculation of cooling towers, and correction curves and the effect assessed of the operating mode at constant air number or constant outlet air volume flow on their course in ventilator cooling towers. In cooling towers with the natural air draft the flow unevenness is assessed of water and air relative to its effect on the resulting cooling efficiency of the towers. The calculation is demonstrated of thermal and resistance response curves and cooling curves of hydraulically unevenly loaded towers owing to the water flow rate parameter graded radially by 20% along the cross-section of the packing. Flow rate unevenness of air due to wind impact on the outlet air flow from the tower significantly affects the temperatures of cooled water in natural air draft cooling towers of a design with lower demands on aerodynamics, as early as at wind velocity of 2 m.s -1 as was demonstrated on a concrete example. (author). 11 figs., 10 refs

  2. Hypervelocity impact cratering calculations

    Science.gov (United States)

    Maxwell, D. E.; Moises, H.

    1971-01-01

    A summary is presented of prediction calculations on the mechanisms involved in hypervelocity impact cratering and response of earth media. Considered are: (1) a one-gram lithium-magnesium alloys impacting basalt normally at 6.4 km/sec, and (2) a large terrestrial impact corresponding to that of Sierra Madera.

  3. Languages for structural calculations

    International Nuclear Information System (INIS)

    Thomas, J.B.; Chambon, M.R.

    1988-01-01

    The differences between human and computing languages are recalled. It is argued that they are to some extent structured in antagonistic ways. Languages in structural calculation, in the past, present, and future, are considered. The contribution of artificial intelligence is stressed [fr

  4. Monte Carlo alpha calculation

    Energy Technology Data Exchange (ETDEWEB)

    Brockway, D.; Soran, P.; Whalen, P.

    1985-01-01

    A Monte Carlo algorithm to efficiently calculate static alpha eigenvalues, N = ne/sup ..cap alpha..t/, for supercritical systems has been developed and tested. A direct Monte Carlo approach to calculating a static alpha is to simply follow the buildup in time of neutrons in a supercritical system and evaluate the logarithmic derivative of the neutron population with respect to time. This procedure is expensive, and the solution is very noisy and almost useless for a system near critical. The modified approach is to convert the time-dependent problem to a static ..cap alpha../sup -/eigenvalue problem and regress ..cap alpha.. on solutions of a/sup -/ k/sup -/eigenvalue problem. In practice, this procedure is much more efficient than the direct calculation, and produces much more accurate results. Because the Monte Carlo codes are intrinsically three-dimensional and use elaborate continuous-energy cross sections, this technique is now used as a standard for evaluating other calculational techniques in odd geometries or with group cross sections.

  5. Reactor dynamics calculations

    International Nuclear Information System (INIS)

    Devooght, J.; Lefvert, T.; Stankiewiez, J.

    1981-01-01

    This chapter deals with the work done in reactor dynamics within the Coordinated Research Program on Transport Theory and Advanced Reactor Calculations by three groups in Belgium, Poland, Sweden and Italy. Discretization methods in diffusion theory, collision probability methods in time-dependent neutron transport and singular perturbation method are represented in this paper

  6. Equilibrium fission model calculations

    International Nuclear Information System (INIS)

    Beckerman, M.; Blann, M.

    1976-01-01

    In order to aid in understanding the systematics of heavy ion fission and fission-like reactions in terms of the target-projectile system, bombarding energy and angular momentum, fission widths are calculated using an angular momentum dependent extension of the Bohr-Wheeler theory and particle emission widths using angular momentum coupling

  7. Course on hybrid calculation

    International Nuclear Information System (INIS)

    Weill, J.; Tellier; Bonnemay; Craigne; Chareton; Di Falco

    1969-02-01

    After a definition of hybrid calculation (combination of analogue and digital calculation) with a distinction between series and parallel hybrid computing, and a description of a hybrid computer structure and of task sharing between computers, this course proposes a description of hybrid hardware used in Saclay and Cadarache computing centres, and of operations performed by these systems. The next part addresses issues related to programming languages and software. The fourth part describes how a problem is organised for its processing on these computers. Methods of hybrid analysis are then addressed: resolution of optimisation problems, of partial differential equations, and of integral equations by means of different methods (gradient, maximum principle, characteristics, functional approximation, time slicing, Monte Carlo, Neumann iteration, Fischer iteration)

  8. Calculation of projected ranges

    International Nuclear Information System (INIS)

    Biersack, J.P.

    1980-09-01

    The concept of multiple scattering is reconsidered for obtaining the directional spreading of ion motion as a function of energy loss. From this the mean projection of each pathlength element of the ion trajectory is derived which - upon summation or integration - leads to the desired mean projected range. In special cases, the calculation can be carried out analytically, otherwise a simple general algorithm is derived which is suitable even for the smallest programmable calculators. Necessary input for the present treatment consists only of generally accessable stopping power and straggling formulas. The procedure does not rely on scattering cross sections, e.g. power potential or f(t 1 sup(/) 2 ) approximations. The present approach lends itself easily to include electronic straggling or to treat composed target materials, or even to account for the so-called time integral. (orig.)

  9. Spallation reactions: calculations

    International Nuclear Information System (INIS)

    Bertini, H.W.

    1975-01-01

    Current methods for calculating spallation reactions over various energy ranges are described and evaluated. Recent semiempirical fits to existing data will probably yield the most accurate predictions for these reactions in general. However, if the products in question have binding energies appreciably different from their isotropic neighbors and if the cross section is approximately 30 mb or larger, then the intranuclear-cascade-evaporation approach is probably better suited. (6 tables, 12 figures, 34 references) (U.S.)

  10. Performance assessment calculational exercises

    International Nuclear Information System (INIS)

    Barnard, R.W.; Dockery, H.A.

    1990-01-01

    The Performance Assessment Calculational Exercises (PACE) are an ongoing effort coordinated by Yucca Mountain Project Office. The objectives of fiscal year 1990 work, termed PACE-90, as outlined in the Department of Energy Performance Assessment (PA) Implementation Plan were to develop PA capabilities among Yucca Mountain Project (YMP) participants by calculating performance of a Yucca Mountain (YM) repository under ''expected'' and also ''disturbed'' conditions, to identify critical elements and processes necessary to assess the performance of YM, and to perform sensitivity studies on key parameters. It was expected that the PACE problems would aid in development of conceptual models and eventual evaluation of site data. The PACE-90 participants calculated transport of a selected set of radionuclides through a portion of Yucca Mountain for a period of 100,000 years. Results include analyses of fluid-flow profiles, development of a source term for radionuclide release, and simulations of contaminant transport in the fluid-flow field. Later work included development of a problem definition for perturbations to the originally modeled conditions and for some parametric sensitivity studies. 3 refs

  11. Accurate quantum chemical calculations

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

    1989-01-01

    An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

  12. Zero Temperature Hope Calculations

    International Nuclear Information System (INIS)

    Rozsnyai, B. F.

    2002-01-01

    The primary purpose of the HOPE code is to calculate opacities over a wide temperature and density range. It can also produce equation of state (EOS) data. Since the experimental data at the high temperature region are scarce, comparisons of predictions with the ample zero temperature data provide a valuable physics check of the code. In this report we show a selected few examples across the periodic table. Below we give a brief general information about the physics of the HOPE code. The HOPE code is an ''average atom'' (AA) Dirac-Slater self-consistent code. The AA label in the case of finite temperature means that the one-electron levels are populated according to the Fermi statistics, at zero temperature it means that the ''aufbau'' principle works, i.e. no a priory electronic configuration is set, although it can be done. As such, it is a one-particle model (any Hartree-Fock model is a one particle model). The code is an ''ion-sphere'' model, meaning that the atom under investigation is neutral within the ion-sphere radius. Furthermore, the boundary conditions for the bound states are also set at the ion-sphere radius, which distinguishes the code from the INFERNO, OPAL and STA codes. Once the self-consistent AA state is obtained, the code proceeds to generate many-electron configurations and proceeds to calculate photoabsorption in the ''detailed configuration accounting'' (DCA) scheme. However, this last feature is meaningless at zero temperature. There is one important feature in the HOPE code which should be noted; any self-consistent model is self-consistent in the space of the occupied orbitals. The unoccupied orbitals, where electrons are lifted via photoexcitation, are unphysical. The rigorous way to deal with that problem is to carry out complete self-consistent calculations both in the initial and final states connecting photoexcitations, an enormous computational task. The Amaldi correction is an attempt to address this problem by distorting the

  13. Calculation of the inventory

    International Nuclear Information System (INIS)

    Heilbron Filho, P.F.L.; Oliveira Brandao, R. de.

    1988-04-01

    The theory of Point Kernel applied to a source uniformelly distributed in a cylindrical geometry was utilized to estimated the Cs-137 content of each package of radioactive waste collected. The Taylor equation was employed to calculate the build-up factor and the Green function G was adjusted by means of a least square method. The theory also takes into account factors such as aditional shielding, heterogeneity and humidity of the medium as well as associated uncertanties of the parameters envolved. (author) [pt

  14. Calculations in furnace technology

    CERN Document Server

    Davies, Clive; Hopkins, DW; Owen, WS

    2013-01-01

    Calculations in Furnace Technology presents the theoretical and practical aspects of furnace technology. This book provides information pertinent to the development, application, and efficiency of furnace technology. Organized into eight chapters, this book begins with an overview of the exothermic reactions that occur when carbon, hydrogen, and sulfur are burned to release the energy available in the fuel. This text then evaluates the efficiencies to measure the quantity of fuel used, of flue gases leaving the plant, of air entering, and the heat lost to the surroundings. Other chapters consi

  15. Deep penetration calculations

    International Nuclear Information System (INIS)

    Thompson, W.L.; Deutsch, O.L.; Booth, T.E.

    1980-04-01

    Several Monte Carlo techniques are compared in the transport of neutrons of different source energies through two different deep-penetration problems each with two parts. The first problem involves transmission through a 200-cm concrete slab. The second problem is a 90 0 bent pipe jacketed by concrete. In one case the pipe is void, and in the other it is filled with liquid sodium. Calculations are made with two different Los Alamos Monte Carlo codes: the continuous-energy code MCNP and the multigroup code MCMG

  16. Weldon Spring dose calculations

    International Nuclear Information System (INIS)

    Dickson, H.W.; Hill, G.S.; Perdue, P.T.

    1978-09-01

    In response to a request by the Oak Ridge Operations (ORO) Office of the Department of Energy (DOE) for assistance to the Department of the Army (DA) on the decommissioning of the Weldon Spring Chemical Plant, the Health and Safety Research Division of the Oak Ridge National Laboratory (ORNL) performed limited dose assessment calculations for that site. Based upon radiological measurements from a number of soil samples analyzed by ORNL and from previously acquired radiological data for the Weldon Spring site, source terms were derived to calculate radiation doses for three specific site scenarios. These three hypothetical scenarios are: a wildlife refuge for hunting, fishing, and general outdoor recreation; a school with 40 hr per week occupancy by students and a custodian; and a truck farm producing fruits, vegetables, meat, and dairy products which may be consumed on site. Radiation doses are reported for each of these scenarios both for measured uranium daughter equilibrium ratios and for assumed secular equilibrium. Doses are lower for the nonequilibrium case

  17. Configuration space Faddeev calculations

    International Nuclear Information System (INIS)

    Payne, G.L.; Klink, W.H.; Polyzou, W.N.

    1989-01-01

    The detailed study of few-body systems provides one of the most effective means for studying nuclear physics at subnucleon distance scales. For few-body systems the model equations can be solved numerically with errors less than the experimental uncertainties. We have used such systems to investigate the size of relativistic effects, the role of meson-exchange currents, and the importance of quark degrees of freedom in the nucleus. Complete calculations for momentum-dependent potentials have been performed, and the properties of the three-body bound state for these potentials have been studied. Few-body calculations of the electromagnetic form factors of the deuteron and pion have been carried out using a front-form formulation of relativistic quantum mechanics. The decomposition of the operators transforming convariantly under the Poincare group into kinematical and dynamical parts has been studies. New ways for constructing interactions between particles, as well as interactions which lead to the production of particles, have been constructed in the context of a relativistic quantum mechanics. To compute scattering amplitudes in a nonperturbative way, classes of operators have been generated out of which the phase operator may be constructed. Finally, we have worked out procedures for computing Clebsch-Gordan and Racah coefficients on a computer, as well as giving procedures for dealing with the multiplicity problem

  18. Buoyant plume calculations

    International Nuclear Information System (INIS)

    Penner, J.E.; Haselman, L.C.; Edwards, L.L.

    1985-01-01

    Smoke from raging fires produced in the aftermath of a major nuclear exchange has been predicted to cause large decreases in surface temperatures. However, the extent of the decrease and even the sign of the temperature change, depend on how the smoke is distributed with altitude. We present a model capable of evaluating the initial distribution of lofted smoke above a massive fire. Calculations are shown for a two-dimensional slab version of the model and a full three-dimensional version. The model has been evaluated by simulating smoke heights for the Hamburg firestorm of 1943 and a smaller scale oil fire which occurred in Long Beach in 1958. Our plume heights for these fires are compared to those predicted by the classical Morton-Taylor-Turner theory for weakly buoyant plumes. We consider the effect of the added buoyancy caused by condensation of water-laden ground level air being carried to high altitude with the convection column as well as the effects of background wind on the calculated smoke plume heights for several fire intensities. We find that the rise height of the plume depends on the assumed background atmospheric conditions as well as the fire intensity. Little smoke is injected into the stratosphere unless the fire is unusually intense, or atmospheric conditions are more unstable than we have assumed. For intense fires significant amounts of water vapor are condensed raising the possibility of early scavenging of smoke particles by precipitation. 26 references, 11 figures

  19. Shielding calculations for NET

    International Nuclear Information System (INIS)

    Verschuur, K.A.; Hogenbirk, A.

    1991-05-01

    In the European Fusion Technology Programme there is only a small activity on research and development for fusion neutronics. Never-the-less, looking further than blanket design now, as ECN is getting involved in design of radiation shields for the coils and biological shields, it becomes apparent that fusion neutronics as a whole still needs substantial development. Existing exact codes for calculation of complex geometries like MCNP and DORT/TORT are put over the limits of their numerical capabilities, whilst approximate codes for complex geometries like FURNACE and MERCURE4 are put over the limits of their modelling capabilities. The main objective of this study is just to find out how far we can get with existing codes in obtaining reliable values for the radiation levels inside and outside the cryostat/shield during operation and after shut-down. Starting with a 1D torus model for preliminary parametric studies, more dimensional approximation of the torus or parts of it including the main heterogeneities should follow. Regular contacts with the NET-Team are kept, to be aware of main changes in NET design that might affect our calculation models. Work on the contract started 1 July 1990. The technical description of the contract is given. (author). 14 refs.; 4 figs.; 1 tab

  20. Calculating graduation rates.

    Science.gov (United States)

    Starck, Patricia L; Love, Karen; McPherson, Robert

    2008-01-01

    In recent years, the focus has been on increasing the number of registered nurse (RN) graduates. Numerous states have initiated programs to increase the number and quality of students entering nursing programs, and to expand the capacity of their programs to enroll additional qualified students. However, little attention has been focused on an equally, if not more, effective method for increasing the number of RNs produced-increasing the graduation rate of students enrolling. This article describes a project that undertook the task of compiling graduation data for 15 entry-level programs, standardizing terms and calculations for compiling the data, and producing a regional report on graduation rates of RN students overall and by type of program. Methodology is outlined in this article. This effort produced results that were surprising to program deans and directors and is expected to produce greater collaborative efforts to improve these rates both locally and statewide.

  1. Mice take calculated risks.

    Science.gov (United States)

    Kheifets, Aaron; Gallistel, C R

    2012-05-29

    Animals successfully navigate the world despite having only incomplete information about behaviorally important contingencies. It is an open question to what degree this behavior is driven by estimates of stochastic parameters (brain-constructed models of the experienced world) and to what degree it is directed by reinforcement-driven processes that optimize behavior in the limit without estimating stochastic parameters (model-free adaptation processes, such as associative learning). We find that mice adjust their behavior in response to a change in probability more quickly and abruptly than can be explained by differential reinforcement. Our results imply that mice represent probabilities and perform calculations over them to optimize their behavior, even when the optimization produces negligible material gain.

  2. Smile esthetics: calculated beauty?

    Science.gov (United States)

    Lecocq, Guillaume; Truong Tan Trung, Lisa

    2014-06-01

    Esthetic demand from patients continues to increase. Consequently, the treatments we offer are moving towards more discreet or invisible techniques using lingual brackets in order to achieve harmonious, balanced results in line with our treatment goals. As orthodontists, we act upon relationships between teeth and bone. And the equilibrium they create impacts the entire face via the smile. A balanced smile is essential to an esthetic outcome and is governed by rules, which guide both the practitioner and patient. A smile can be described in terms of mathematical ratios and proportions but beauty cannot be calculated. For the smile to sit harmoniously within the face, we need to take into account facial proportions and the possibility of their being modified by our orthopedic appliances or by surgery. Copyright © 2014 CEO. Published by Elsevier Masson SAS. All rights reserved.

  3. Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self- consistent field wave functions

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Jensen, Hans Jørgen Aagaard; Knecht, Stefan

    2013-01-01

    -MC-srDFT) excitation energies calculated over a larger benchmark set of molecules with predominantly single reference character yield good agreement with their reference values, and are in general comparable to the CAM-B3LYP functional. The SOPPA-srDFT scheme is tested for a subset of molecules used for benchmarking...

  4. Relative Hazard Calculation Methodology

    International Nuclear Information System (INIS)

    DL Strenge; MK White; RD Stenner; WB Andrews

    1999-01-01

    The methodology presented in this document was developed to provide a means of calculating the RH ratios to use in developing useful graphic illustrations. The RH equation, as presented in this methodology, is primarily a collection of key factors relevant to understanding the hazards and risks associated with projected risk management activities. The RH equation has the potential for much broader application than generating risk profiles. For example, it can be used to compare one risk management activity with another, instead of just comparing it to a fixed baseline as was done for the risk profiles. If the appropriate source term data are available, it could be used in its non-ratio form to estimate absolute values of the associated hazards. These estimated values of hazard could then be examined to help understand which risk management activities are addressing the higher hazard conditions at a site. Graphics could be generated from these absolute hazard values to compare high-hazard conditions. If the RH equation is used in this manner, care must be taken to specifically define and qualify the estimated absolute hazard values (e.g., identify which factors were considered and which ones tended to drive the hazard estimation)

  5. Experimental Young's modulus calculations

    International Nuclear Information System (INIS)

    Chen, Y.; Jayakumar, R.; Yu, K.

    1994-01-01

    Coil is a very important magnet component. The turn location and the coil size impact both mechanical and magnetic behavior of the magnet. The Young's modulus plays a significant role in determining the coil location and size. Therefore, Young's modulus study is essential in predicting both the analytical and practical magnet behavior. To determine the coil Young's modulus, an experiment has been conducted to measure azimuthal sizes of a half quadrant QSE101 inner coil under different loading. All measurements are made at four different positions along an 8-inch long inner coil. Each measurement is repeated three times to determine the reproducibility of the experiment. To ensure the reliability of this experiment, the same measurement is performed twice with a open-quotes dummy coil,close quotes which is made of G10 and has the same dimension and similar azimuthal Young's modulus as the inner coil. The difference between the G10 azimuthal Young's modulus calculated from the experiments and its known value from the manufacturer will be compared. Much effort has been extended in analyzing the experimental data to obtain a more reliable Young's modulus. Analysis methods include the error analysis method and the least square method

  6. Relativistic few body calculations

    International Nuclear Information System (INIS)

    Gross, F.

    1988-01-01

    A modern treatment of the nuclear few-body problem must take into account both the quark structure of baryons and mesons, which should be important at short range, and the relativistic exchange of mesons, which describes the long range, peripheral interactions. A way to model both of these aspects is described. The long range, peripheral interactions are calculated using the spectator model, a general approach in which the spectators to nucleon interactions are put on their mass-shell. Recent numerical results for a relativistic OBE model of the NN interaction, obtained by solving a relativistic equation with one-particle on mass-shell, will be presented and discussed. Two meson exchange models, one with only four mesons (π,σ,/rho/,ω) but with a 25% admixture of γ 5 coupling for the pion, and a second with six mesons (π,σ,/rho/,ω,δ,/eta/) but pure γ 5 γ/sup μ/ pion coupling, are shown to give very good quantitative fits to the NN scattering phase shifts below 400 MeV, and also a good description of the /rvec p/ 40 Ca elastic scattering observables. Applications of this model to electromagnetic interactions of the two body system, with emphasis on the determination of relativistic current operators consistent with the dynamics and the exact treatment of current conservation in the presence of phenomenological form factors, will be described. 18 refs., 8 figs

  7. Equilibrium calculations, ch. 6

    International Nuclear Information System (INIS)

    Deursen, A.P.J. van

    1976-01-01

    A calculation is presented of dimer intensities obtained in supersonic expansions. There are two possible limiting considerations; the dimers observed are already present in the source, in thermodynamic equilibrium, and are accelerated in the expansion. Destruction during acceleration is neglected, as are processes leading to newly formed dimers. On the other hand one can apply a kinetic approach, where formation and destruction processes are followed throughout the expansion. The difficulty of this approach stems from the fact that the density, temperature and rate constants have to be known at all distances from the nozzle. The simple point of view has been adopted and the measured dimer intensities are compared with the equilibrium concentration in the source. The comparison is performed under the assumption that the detection efficiency for dimers is twice the detection efficiency for monomers. The experimental evidence against the simple point of view that the dimers of the onset region are formed in the source already, under equilibrium conditions, is discussed. (Auth.)

  8. Configuration space Faddeev calculations

    International Nuclear Information System (INIS)

    Payne, G.L.; Klink, W.H.; Ployzou, W.N.

    1991-01-01

    The detailed study of few-body systems provides one of the most precise tools for studying the dynamics of nuclei. Our research program consists of a careful theoretical study of the nuclear few-body systems. During the past year we have completed several aspects of this program. We have continued our program of using the trinucleon system to investigate the validity of various realistic nucleon-nucleon potentials. Also, the effects of meson-exchange currents in nuclear systems have been studied. Initial calculations using the configuration-space Faddeev equations for nucleon-deuteron scattering have been completed. With modifications to treat relativistic systems, few-body methods can be applied to phenomena that are sensitive to the structure of the individual hadrons. We have completed a review of Relativistic Hamiltonian Dynamics in Nuclear and Particle Physics for Advances in Nuclear Physics. Although it is called a review, it is a large document that contains a significant amount of new research

  9. MCDF calculations of Auger cascade processes

    Science.gov (United States)

    Beerwerth, Randolf; Fritzsche, Stephan

    2017-10-01

    We model the multiple ionization of near-neutral core-excited atoms where a cascade of Auger processes leads to the emission of several electrons. We utilize the multiconfiguration Dirac-Fock (MCDF) method to generate approximate wave functions for all fine-structure levels and to account for all decays between them. This approach allows to compute electron spectra, the population of final-states and ion yields, that are accessible in many experiments. Furthermore, our approach is based on the configuration interaction method. A careful treatment of correlation between electronic configurations enables one to model three-electron processes such as an Auger decay that is accompanied by an additional shake-up transition. Here, this model is applied to the triple ionization of atomic cadmium, where we show that the decay of inner-shell 4p holes to triply-charged final states is purely due to the shake-up transition of valence 5s electrons. Contribution to the Topical Issue "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, Grzegorz Karwasz.

  10. The rating reliability calculator

    Directory of Open Access Journals (Sweden)

    Solomon David J

    2004-04-01

    Full Text Available Abstract Background Rating scales form an important means of gathering evaluation data. Since important decisions are often based on these evaluations, determining the reliability of rating data can be critical. Most commonly used methods of estimating reliability require a complete set of ratings i.e. every subject being rated must be rated by each judge. Over fifty years ago Ebel described an algorithm for estimating the reliability of ratings based on incomplete data. While his article has been widely cited over the years, software based on the algorithm is not readily available. This paper describes an easy-to-use Web-based utility for estimating the reliability of ratings based on incomplete data using Ebel's algorithm. Methods The program is available public use on our server and the source code is freely available under GNU General Public License. The utility is written in PHP, a common open source imbedded scripting language. The rating data can be entered in a convenient format on the user's personal computer that the program will upload to the server for calculating the reliability and other statistics describing the ratings. Results When the program is run it displays the reliability, number of subject rated, harmonic mean number of judges rating each subject, the mean and standard deviation of the averaged ratings per subject. The program also displays the mean, standard deviation and number of ratings for each subject rated. Additionally the program will estimate the reliability of an average of a number of ratings for each subject via the Spearman-Brown prophecy formula. Conclusion This simple web-based program provides a convenient means of estimating the reliability of rating data without the need to conduct special studies in order to provide complete rating data. I would welcome other researchers revising and enhancing the program.

  11. MOx Depletion Calculation Benchmark

    International Nuclear Information System (INIS)

    San Felice, Laurence; Eschbach, Romain; Dewi Syarifah, Ratna; Maryam, Seif-Eddine; Hesketh, Kevin

    2016-01-01

    Under the auspices of the NEA Nuclear Science Committee (NSC), the Working Party on Scientific Issues of Reactor Systems (WPRS) has been established to study the reactor physics, fuel performance, radiation transport and shielding, and the uncertainties associated with modelling of these phenomena in present and future nuclear power systems. The WPRS has different expert groups to cover a wide range of scientific issues in these fields. The Expert Group on Reactor Physics and Advanced Nuclear Systems (EGRPANS) was created in 2011 to perform specific tasks associated with reactor physics aspects of present and future nuclear power systems. EGRPANS provides expert advice to the WPRS and the nuclear community on the development needs (data and methods, validation experiments, scenario studies) for different reactor systems and also provides specific technical information regarding: core reactivity characteristics, including fuel depletion effects; core power/flux distributions; Core dynamics and reactivity control. In 2013 EGRPANS published a report that investigated fuel depletion effects in a Pressurised Water Reactor (PWR). This was entitled 'International Comparison of a Depletion Calculation Benchmark on Fuel Cycle Issues' NEA/NSC/DOC(2013) that documented a benchmark exercise for UO 2 fuel rods. This report documents a complementary benchmark exercise that focused on PuO 2 /UO 2 Mixed Oxide (MOX) fuel rods. The results are especially relevant to the back-end of the fuel cycle, including irradiated fuel transport, reprocessing, interim storage and waste repository. Saint-Laurent B1 (SLB1) was the first French reactor to use MOx assemblies. SLB1 is a 900 MWe PWR, with 30% MOx fuel loading. The standard MOx assemblies, used in Saint-Laurent B1 reactor, include three zones with different plutonium enrichments, high Pu content (5.64%) in the center zone, medium Pu content (4.42%) in the intermediate zone and low Pu content (2.91%) in the peripheral zone

  12. ENRAF gauge reference level calculations

    Energy Technology Data Exchange (ETDEWEB)

    Huber, J.H., Fluor Daniel Hanford

    1997-02-06

    This document describes the method for calculating reference levels for Enraf Series 854 Level Detectors as installed in the tank farms. The reference level calculation for each installed level gauge is contained herein.

  13. HEU benchmark calculations and LEU preliminary calculations for IRR-1

    International Nuclear Information System (INIS)

    Caner, M.; Shapira, M.; Bettan, M.; Nagler, A.; Gilat, J.

    2004-01-01

    We performed neutronics calculations for the Soreq Research Reactor, IRR-1. The calculations were done for the purpose of upgrading and benchmarking our codes and methods. The codes used were mainly WIMS-D/4 for cell calculations and the three dimensional diffusion code CITATION for full core calculations. The experimental flux was obtained by gold wire activation methods and compared with our calculated flux profile. The IRR-1 is loaded with highly enriched uranium fuel assemblies, of the plate type. In the framework of preparation for conversion to low enrichment fuel, additional calculations were done assuming the presence of LEU fresh fuel. In these preliminary calculations we investigated the effect on the criticality and flux distributions of the increase of U-238 loading, and the corresponding uranium density.(author)

  14. MCNP and OMEGA criticality calculations

    International Nuclear Information System (INIS)

    Seifert, E.

    1998-04-01

    The reliability of OMEGA criticality calculations is shown by a comparison with calculations by the validated and widely used Monte Carlo code MCNP. The criticality of 16 assemblies with uranium as fissionable is calculated with the codes MCNP (Version 4A, ENDF/B-V cross sections), MCNP (Version 4B, ENDF/B-VI cross sections), and OMEGA. Identical calculation models are used for the three codes. The results are compared mutually and with the experimental criticality of the assemblies. (orig.)

  15. CALCULATION OF LASER CUTTING COSTS

    OpenAIRE

    Bogdan Nedic; Milan Eric; Marijana Aleksijevic

    2016-01-01

    The paper presents description methods of metal cutting and calculation of treatment costs based on model that is developed on Faculty of mechanical engineering in Kragujevac. Based on systematization and analysis of large number of calculation models of cutting with unconventional methods, mathematical model is derived, which is used for creating a software for calculation costs of metal cutting. Software solution enables resolving the problem of calculating the cost of laser cutting, compar...

  16. Transient anisotropic magnetic field calculation

    International Nuclear Information System (INIS)

    Jesenik, Marko; Gorican, Viktor; Trlep, Mladen; Hamler, Anton; Stumberger, Bojan

    2006-01-01

    For anisotropic magnetic material, nonlinear magnetic characteristics of the material are described with magnetization curves for different magnetization directions. The paper presents transient finite element calculation of the magnetic field in the anisotropic magnetic material based on the measured magnetization curves for different magnetization directions. For the verification of the calculation method some results of the calculation are compared with the measurement

  17. Invert Effective Thermal Conductivity Calculation

    International Nuclear Information System (INIS)

    M.J. Anderson; H.M. Wade; T.L. Mitchell

    2000-01-01

    The objective of this calculation is to evaluate the temperature-dependent effective thermal conductivities of a repository-emplaced invert steel set and surrounding ballast material. The scope of this calculation analyzes a ballast-material thermal conductivity range of 0.10 to 0.70 W/m · K, a transverse beam spacing range of 0.75 to 1.50 meters, and beam compositions of A 516 carbon steel and plain carbon steel. Results from this calculation are intended to support calculations that identify waste package and repository thermal characteristics for Site Recommendation (SR). This calculation was developed by Waste Package Department (WPD) under Office of Civilian Radioactive Waste Management (OCRWM) procedure AP-3.12Q, Revision 1, ICN 0, Calculations

  18. Global nuclear-structure calculations

    International Nuclear Information System (INIS)

    Moeller, P.; Nix, J.R.

    1990-01-01

    The revival of interest in nuclear ground-state octupole deformations that occurred in the 1980's was stimulated by observations in 1980 of particularly large deviations between calculated and experimental masses in the Ra region, in a global calculation of nuclear ground-state masses. By minimizing the total potential energy with respect to octupole shape degrees of freedom in addition to ε 2 and ε 4 used originally, a vastly improved agreement between calculated and experimental masses was obtained. To study the global behavior and interrelationships between other nuclear properties, we calculate nuclear ground-state masses, spins, pairing gaps and Β-decay and half-lives and compare the results to experimental qualities. The calculations are based on the macroscopic-microscopic approach, with the microscopic contributions calculated in a folded-Yukawa single-particle potential

  19. CALCULATION OF LASER CUTTING COSTS

    Directory of Open Access Journals (Sweden)

    Bogdan Nedic

    2016-09-01

    Full Text Available The paper presents description methods of metal cutting and calculation of treatment costs based on model that is developed on Faculty of mechanical engineering in Kragujevac. Based on systematization and analysis of large number of calculation models of cutting with unconventional methods, mathematical model is derived, which is used for creating a software for calculation costs of metal cutting. Software solution enables resolving the problem of calculating the cost of laser cutting, comparison' of costs made by other unconventional methods and provides documentation that consists of reports on estimated costs.

  20. Calculation of Rydberg interaction potentials

    DEFF Research Database (Denmark)

    Weber, Sebastian; Tresp, Christoph; Menke, Henri

    2017-01-01

    for calculating the required electric multipole moments and the inclusion of electromagnetic fields with arbitrary direction. We focus specifically on symmetry arguments and selection rules, which greatly reduce the size of the Hamiltonian matrix, enabling the direct diagonalization of the Hamiltonian up...... to higher multipole orders on a desktop computer. Finally, we present example calculations showing the relevance of the full interaction calculation to current experiments. Our software for calculating Rydberg potentials including all features discussed in this tutorial is available as open source....

  1. Calculators

    Science.gov (United States)

    ... ounces of regular beer, 5 ounces of table wine, or 1.5 ounces of 80-proof distilled spirits. Distilled spirits include vodka, whiskey, gin, rum, and ... is 5% alcohol by volume (alc/vol), table wine is about 12% alc/vol, and straight 80-proof distilled spirits is 40% alc/vol. The percent alcohol by ...

  2. Core calculational techniques and procedures

    International Nuclear Information System (INIS)

    Romano, J.J.

    1977-10-01

    Described are the procedures and techniques employed by B and W in core design analyses of power peaking, control rod worths, and reactivity coefficients. Major emphasis has been placed on current calculational tools and the most frequently performed calculations over the operating power range

  3. Economic calculation in socialist countries

    NARCIS (Netherlands)

    Ellman, M.; Durlauf, S.N.; Blume, L.E.

    2008-01-01

    In the 1930s, when the classical socialist system emerged, economic decisions were based not on detailed and precise economic methods of calculation but on rough and ready political methods. An important method of economic calculation - particularly in the post-Stalin period - was that of

  4. Calculation of Spectra of Solids:

    DEFF Research Database (Denmark)

    Lindgård, Per-Anker

    1975-01-01

    The Gilat-Raubenheimer method simplified to tetrahedron division is used to calculate the real and imaginary part of the dynamical response function for electrons. A frequency expansion for the real part is discussed. The Lindhard function is calculated as a test for numerical accuracy...

  5. Calculator. Owning a Small Business.

    Science.gov (United States)

    Parma City School District, OH.

    Seven activities are presented in this student workbook designed for an exploration of small business ownership and the use of the calculator in this career. Included are simulated situations in which students must use a calculator to compute property taxes; estimate payroll taxes and franchise taxes; compute pricing, approximate salaries,…

  6. Shielding calculational system for plutonium

    International Nuclear Information System (INIS)

    Zimmerman, M.G.; Thomsen, D.H.

    1975-08-01

    A computer calculational system has been developed and assembled specifically for calculating dose rates in AEC plutonium fabrication facilities. The system consists of two computer codes and all nuclear data necessary for calculation of neutron and gamma dose rates from plutonium. The codes include the multigroup version of the Battelle Monte Carlo code for solution of general neutron and gamma shielding problems and the PUSHLD code for solution of shielding problems where low energy gamma and x-rays are important. The nuclear data consists of built in neutron and gamma yields and spectra for various plutonium compounds, an automatic calculation of age effects and all cross-sections commonly used. Experimental correlations have been performed to verify portions of the calculational system. (23 tables, 7 figs, 16 refs) (U.S.)

  7. Closure and Sealing Design Calculation

    International Nuclear Information System (INIS)

    T. Lahnalampi; J. Case

    2005-01-01

    The purpose of the ''Closure and Sealing Design Calculation'' is to illustrate closure and sealing methods for sealing shafts, ramps, and identify boreholes that require sealing in order to limit the potential of water infiltration. In addition, this calculation will provide a description of the magma that can reduce the consequences of an igneous event intersecting the repository. This calculation will also include a listing of the project requirements related to closure and sealing. The scope of this calculation is to: summarize applicable project requirements and codes relating to backfilling nonemplacement openings, removal of uncommitted materials from the subsurface, installation of drip shields, and erecting monuments; compile an inventory of boreholes that are found in the area of the subsurface repository; describe the magma bulkhead feature and location; and include figures for the proposed shaft and ramp seals. The objective of this calculation is to: categorize the boreholes for sealing by depth and proximity to the subsurface repository; develop drawing figures which show the location and geometry for the magma bulkhead; include the shaft seal figures and a proposed construction sequence; and include the ramp seal figure and a proposed construction sequence. The intent of this closure and sealing calculation is to support the License Application by providing a description of the closure and sealing methods for the Safety Analysis Report. The closure and sealing calculation will also provide input for Post Closure Activities by describing the location of the magma bulkhead. This calculation is limited to describing the final configuration of the sealing and backfill systems for the underground area. The methods and procedures used to place the backfill and remove uncommitted materials (such as concrete) from the repository and detailed design of the magma bulkhead will be the subject of separate analyses or calculations. Post-closure monitoring will not

  8. Reactor core performance calculating device

    International Nuclear Information System (INIS)

    Tominaga, Kenji; Bando, Masaru; Sano, Hiroki; Maruyama, Hiromi.

    1995-01-01

    The device of the present invention can calculate a power distribution efficiently at high speed by a plurality of calculation means while taking an amount of the reactor state into consideration. Namely, an input device takes data from a measuring device for the amount of the reactor core state such as a large number of neutron detectors disposed in the reactor core for monitoring the reactor state during operation. An input data distribution device comprises a state recognition section and a data distribution section. The state recognition section recognizes the kind and amount of the inputted data and information of the calculation means. The data distribution section analyzes the characteristic of the inputted data, divides them into a several groups, allocates them to each of the calculation means for the purpose of calculating the reactor core performance efficiently at high speed based on the information from the state recognition section. A plurality of the calculation means calculate power distribution of each of regions based on the allocated inputted data, to determine the power distribution of the entire reactor core. As a result, the reactor core can be evaluated at high accuracy and at high speed irrespective of the whole reactor core or partial region. (I.S.)

  9. Alaska Village Electric Load Calculator

    Energy Technology Data Exchange (ETDEWEB)

    Devine, M.; Baring-Gould, E. I.

    2004-10-01

    As part of designing a village electric power system, the present and future electric loads must be defined, including both seasonal and daily usage patterns. However, in many cases, detailed electric load information is not readily available. NREL developed the Alaska Village Electric Load Calculator to help estimate the electricity requirements in a village given basic information about the types of facilities located within the community. The purpose of this report is to explain how the load calculator was developed and to provide instructions on its use so that organizations can then use this model to calculate expected electrical energy usage.

  10. Reactor calculations and nuclear information

    International Nuclear Information System (INIS)

    Lang, D.W.

    1977-12-01

    The relationship of sets of nuclear parameters and the macroscopic reactor quantities that can be calculated from them is examined. The framework of the study is similar to that of Usachev and Bobkov. The analysis is generalised and some properties required by common sense are demonstrated. The form of calculation permits revision of the parameter set. It is argued that any discrepancy between a calculation and measurement of a macroscopic quantity is more useful when applied directly to prediction of other macroscopic quantities than to revision of the parameter set. The mathematical technique outlined is seen to describe common engineering practice. (Author)

  11. Practical astronomy with your calculator

    CERN Document Server

    Duffett-Smith, Peter

    1989-01-01

    Practical Astronomy with your Calculator, first published in 1979, has enjoyed immense success. The author's clear and easy to follow routines enable you to solve a variety of practical and recreational problems in astronomy using a scientific calculator. Mathematical complexity is kept firmly in the background, leaving just the elements necessary for swiftly making calculations. The major topics are: time, coordinate systems, the Sun, the planetary system, binary stars, the Moon, and eclipses. In the third edition there are entirely new sections on generalised coordinate transformations, nutr

  12. Calculation of pion form factor

    International Nuclear Information System (INIS)

    Vahedi, N.; Amirarjomand, S.

    1975-09-01

    The pion form factor is calculated using the structure function Wsub(2), which incorporates kinematical constraints, threshold behaviour and scaling. The Bloom-Gilman sum rule is used and only the two leading Regge trajectories are taken into account

  13. Landfill Gas Energy Benefits Calculator

    Science.gov (United States)

    This page contains the LFG Energy Benefits Calculator to estimate direct, avoided, and total greenhouse gas reductions, as well as environmental and energy benefits, for a landfill gas energy project.

  14. Calculate Your Body Mass Index

    Science.gov (United States)

    ... Can! ) Health Professional Resources Calculate Your Body Mass Index Body mass index (BMI) is a measure of body fat based ... Health Information Email Alerts Jobs and Careers Site Index About NHLBI National Institute of Health Department of ...

  15. Transfer Area Mechanical Handling Calculation

    International Nuclear Information System (INIS)

    Dianda, B.

    2004-01-01

    This calculation is intended to support the License Application (LA) submittal of December 2004, in accordance with the directive given by DOE correspondence received on the 27th of January 2004 entitled: ''Authorization for Bechtel SAX Company L.L. C. to Include a Bare Fuel Handling Facility and Increased Aging Capacity in the License Application, Contract Number DE-AC--28-01R W12101'' (Arthur, W.J., I11 2004). This correspondence was appended by further Correspondence received on the 19th of February 2004 entitled: ''Technical Direction to Bechtel SAIC Company L.L. C. for Surface Facility Improvements, Contract Number DE-AC--28-OIRW12101; TDL No. 04-024'' (BSC 2004a). These documents give the authorization for a Fuel Handling Facility to be included in the baseline. The purpose of this calculation is to establish preliminary bounding equipment envelopes and weights for the Fuel Handling Facility (FHF) transfer areas equipment. This calculation provides preliminary information only to support development of facility layouts and preliminary load calculations. The limitations of this preliminary calculation lie within the assumptions of section 5 , as this calculation is part of an evolutionary design process. It is intended that this calculation is superseded as the design advances to reflect information necessary to support License Application. The design choices outlined within this calculation represent a demonstration of feasibility and may or may not be included in the completed design. This calculation provides preliminary weight, dimensional envelope, and equipment position in building for the purposes of defining interface variables. This calculation identifies and sizes major equipment and assemblies that dictate overall equipment dimensions and facility interfaces. Sizing of components is based on the selection of commercially available products, where applicable. This is not a specific recommendation for the future use of these components or their

  16. CONTAIN calculations; CONTAIN-Rechnungen

    Energy Technology Data Exchange (ETDEWEB)

    Scholtyssek, W.

    1995-08-01

    In the first phase of a benchmark comparison, the CONTAIN code was used to calculate an assumed EPR accident `medium-sized leak in the cold leg`, especially for the first two days after initiation of the accident. The results for global characteristics compare well with those of FIPLOC, MELCOR and WAVCO calculations, if the same materials data are used as input. However, significant differences show up for local quantities such as flows through leakages. (orig.)

  17. Numerical calculations near spatial infinity

    International Nuclear Information System (INIS)

    Zenginoglu, Anil

    2007-01-01

    After describing in short some problems and methods regarding the smoothness of null infinity for isolated systems, I present numerical calculations in which both spatial and null infinity can be studied. The reduced conformal field equations based on the conformal Gauss gauge allow us in spherical symmetry to calculate numerically the entire Schwarzschild-Kruskal spacetime in a smooth way including spacelike, null and timelike infinity and the domain close to the singularity

  18. Calculating radiation exposure and dose

    International Nuclear Information System (INIS)

    Hondros, J.

    1987-01-01

    This paper discusses the methods and procedures used to calculate the radiation exposures and radiation doses to designated employees of the Olympic Dam Project. Each of the three major exposure pathways are examined. These are: gamma irradiation, radon daughter inhalation and radioactive dust inhalation. A further section presents ICRP methodology for combining individual pathway exposures to give a total dose figure. Computer programs used for calculations and data storage are also presented briefly

  19. Calculation of Rydberg interaction potentials

    International Nuclear Information System (INIS)

    Weber, Sebastian; Büchler, Hans Peter; Tresp, Christoph; Urvoy, Alban; Hofferberth, Sebastian; Menke, Henri; Firstenberg, Ofer

    2017-01-01

    The strong interaction between individual Rydberg atoms provides a powerful tool exploited in an ever-growing range of applications in quantum information science, quantum simulation and ultracold chemistry. One hallmark of the Rydberg interaction is that both its strength and angular dependence can be fine-tuned with great flexibility by choosing appropriate Rydberg states and applying external electric and magnetic fields. More and more experiments are probing this interaction at short atomic distances or with such high precision that perturbative calculations as well as restrictions to the leading dipole–dipole interaction term are no longer sufficient. In this tutorial, we review all relevant aspects of the full calculation of Rydberg interaction potentials. We discuss the derivation of the interaction Hamiltonian from the electrostatic multipole expansion, numerical and analytical methods for calculating the required electric multipole moments and the inclusion of electromagnetic fields with arbitrary direction. We focus specifically on symmetry arguments and selection rules, which greatly reduce the size of the Hamiltonian matrix, enabling the direct diagonalization of the Hamiltonian up to higher multipole orders on a desktop computer. Finally, we present example calculations showing the relevance of the full interaction calculation to current experiments. Our software for calculating Rydberg potentials including all features discussed in this tutorial is available as open source. (tutorial)

  20. Mordred: a molecular descriptor calculator.

    Science.gov (United States)

    Moriwaki, Hirotomo; Tian, Yu-Shi; Kawashita, Norihito; Takagi, Tatsuya

    2018-02-06

    Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, including software bugs, insufficient update frequencies, and software licensing constraints. To address these issues, we propose Mordred, a developed descriptor-calculation software application that can calculate more than 1800 two- and three-dimensional descriptors. It is freely available via GitHub. Mordred can be easily installed and used in the command line interface, as a web application, or as a high-flexibility Python package on all major platforms (Windows, Linux, and macOS). Performance benchmark results show that Mordred is at least twice as fast as the well-known PaDEL-Descriptor and it can calculate descriptors for large molecules, which cannot be accomplished by other software. Owing to its good performance, convenience, number of descriptors, and a lax licensing constraint, Mordred is a promising choice of molecular descriptor calculation software that can be utilized for cheminformatics studies, such as those on quantitative structure-property relationships.

  1. Propagation calculation for reactor cases

    Energy Technology Data Exchange (ETDEWEB)

    Yang Yanhua [School of Power and Energy Engineering, Shanghai Jiao Tong Univ., Shanghai (China); Moriyama, K.; Maruyama, Y.; Nakamura, H.; Hashimoto, K. [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    2000-11-01

    The propagation of steam explosion for real reactor geometry and conditions are investigated by using the computer code JASMINE-pro. The ex-vessel steam explosion is considered, which is described as follow: during the accident of reactor core meltdown, the molten core melts a hole at the bottom of reactor vessel and causes the higher temperature core fuel being leaked into the water pool below reactor vessel. During the melt-water mixing interaction process, the high temperature melt evaporates the cool water at an extreme high rate and might induce a steam explosion. A steam explosion could experience first the premixing phase and then the propagation explosion phase. For a propagation calculation, we should know the information about the initial fragmentation time, the total melt mass, premixing region size, initial void fraction and distribution of the melt volume fraction, and so on. All the initial conditions used in this calculation are based on analyses from some simple assumptions and the observation from the experiments. The results show that the most important parameter for the initial condition of this phase is the total mass and its initial distribution. This gives the requirement for a premixing calculation. On the other hand, for higher melt volume fraction case, the fragmentation is strong so that the local pressure can exceed over the EOS maximum pressure of the code, which lead to the incorrect calculation or divergence of the calculation. (Suetake, M.)

  2. Calculation of magnetic hyperfine constants

    International Nuclear Information System (INIS)

    Bufaical, R.F.; Maffeo, B.; Brandi, H.S.

    1975-01-01

    The magnetic hyperfine constants of the V sub(K) center in CaF 2 , SrF 2 and BaF 2 have been calculated assuming a phenomenological model, based on the F 2 - 'central molucule', to describe the wavefunction of the defect. Calculations have shown that introduction of a small degree of covalence, between this central molecule and neighboring ions, is necessary to improve the electronic structure description of the defect. It was also shown that the results for the hyperfine constants are strongly dependent on the relaxations of the ions neighboring the central molecule; these relaxations have been determined by fitting the experimental data. The present results are compared with other previous calculations where similar and different theoretical methods have been used

  3. Parameters calculation of shielding experiment

    International Nuclear Information System (INIS)

    Gavazza, S.

    1986-02-01

    The radiation transport methodology comparing the calculated reactions and dose rates for neutrons and gama-rays, with experimental measurements obtained on iron shield, irradiated in the YAYOI reactor is evaluated. The ENDF/B-IV and VITAMIN-C libraries and the AMPX-II modular system, for cross sections generation collapsed by the ANISN code were used. The transport calculations were made using the DOT 3.5 code, adjusting the boundary iron shield source spectrum to the reactions and dose rates, measured at the beginning of shield. The neutron and gamma ray distributions calculated on the iron shield presented reasonable agreement with experimental measurements. An experimental arrangement using the IEA-R1 reactor to determine a shielding benchmark is proposed. (Author) [pt

  4. Insertion device calculations with mathematica

    Energy Technology Data Exchange (ETDEWEB)

    Carr, R. [Stanford Synchrotron Radiation Lab., CA (United States); Lidia, S. [Univ. of California, Davis, CA (United States)

    1995-02-01

    The design of accelerator insertion devices such as wigglers and undulators has usually been aided by numerical modeling on digital computers, using code in high level languages like Fortran. In the present era, there are higher level programming environments like IDL{reg_sign}, MatLab{reg_sign}, and Mathematica{reg_sign} in which these calculations may be performed by writing much less code, and in which standard mathematical techniques are very easily used. The authors present a suite of standard insertion device modeling routines in Mathematica to illustrate the new techniques. These routines include a simple way to generate magnetic fields using blocks of CSEM materials, trajectory solutions from the Lorentz force equations for given magnetic fields, Bessel function calculations of radiation for wigglers and undulators and general radiation calculations for undulators.

  5. PHEBUS-FPTO Benchmark calculations

    International Nuclear Information System (INIS)

    Shepherd, I.; Ball, A.; Trambauer, K.; Barbero, F.; Olivar Dominguez, F.; Herranz, L.; Biasi, L.; Fermandjian, J.; Hocke, K.

    1991-01-01

    This report summarizes a set of pre-test predictions made for the first Phebus-FP test, FPT-O. There were many different calculations, performed by various organizations and they represent the first attempt to calculate the whole experimental sequence, from bundle to containment. Quantitative agreement between the various calculations was not good but the particular models in the code responsible for disagreements were mostly identified. A consensus view was formed as to how the test would proceed. It was found that a successful execution of the test will require a different operating procedure than had been assumed here. Critical areas which require close attention are the need to devize a strategy for the power and flow in the bundle that takes account of uncertainties in the modelling and the shroud conductivity and the necessity to develop a reliable method to achieve the desired thermalhydraulic conditions in the containment

  6. Automatic calculations of electroweak processes

    International Nuclear Information System (INIS)

    Ishikawa, T.; Kawabata, S.; Kurihara, Y.; Shimizu, Y.; Kaneko, T.; Kato, K.; Tanaka, H.

    1996-01-01

    GRACE system is an excellent tool for calculating the cross section and for generating event of the elementary process automatically. However it is not always easy for beginners to use. An interactive version of GRACE is being developed so as to be a user friendly system. Since it works exactly in the same environment as PAW, all functions of PAW are available for handling any histogram information produced by GRACE. As its application the cross sections of all elementary processes with up to 5-body final states induced by e + e - interaction are going to be calculated and to be summarized as a catalogue. (author)

  7. Calculation methods in program CCRMN

    Energy Technology Data Exchange (ETDEWEB)

    Chonghai, Cai [Nankai Univ., Tianjin (China). Dept. of Physics; Qingbiao, Shen [Chinese Nuclear Data Center, Beijing, BJ (China)

    1996-06-01

    CCRMN is a program for calculating complex reactions of a medium-heavy nucleus with six light particles. In CCRMN, the incoming particles can be neutrons, protons, {sup 4}He, deuterons, tritons and {sup 3}He. the CCRMN code is constructed within the framework of the optical model, pre-equilibrium statistical theory based on the exciton model and the evaporation model. CCRMN is valid in 1{approx} MeV energy region, it can give correct results for optical model quantities and all kinds of reaction cross sections. This program has been applied in practical calculations and got reasonable results.

  8. Friction and wear calculation methods

    CERN Document Server

    Kragelsky, I V; Kombalov, V S

    1981-01-01

    Friction and Wear: Calculation Methods provides an introduction to the main theories of a new branch of mechanics known as """"contact interaction of solids in relative motion."""" This branch is closely bound up with other sciences, especially physics and chemistry. The book analyzes the nature of friction and wear, and some theoretical relationships that link the characteristics of the processes and the properties of the contacting bodies essential for practical application of the theories in calculating friction forces and wear values. The effect of the environment on friction and wear is a

  9. Selfconsistent calculations at finite temperatures

    International Nuclear Information System (INIS)

    Brack, M.; Quentin, P.

    1975-01-01

    Calculations have been done for the spherical nuclei 40 Ca, 208 Pb and the hypothetical superheavy nucleus with Z=114, A=298, as well as for the deformed nucleus 168 Yb. The temperature T was varied from zero up to 5 MeV. For T>3 MeV, some numerical problems arise in connection with the optimization of the basis when calculating deformed nuclei. However, at these high temperatures the occupation numbers in the continuum are sufficiently large so that the nucleus starts evaporating particles and no equilibrium state can be described. Results are obtained for excitation energies and entropies. (Auth.)

  10. Benchmark neutron porosity log calculations

    International Nuclear Information System (INIS)

    Little, R.C.; Michael, M.; Verghese, K.; Gardner, R.P.

    1989-01-01

    Calculations have been made for a benchmark neutron porosity log problem with the general purpose Monte Carlo code MCNP and the specific purpose Monte Carlo code McDNL. For accuracy and timing comparison purposes the CRAY XMP and MicroVax II computers have been used with these codes. The CRAY has been used for an analog version of the MCNP code while the MicroVax II has been used for the optimized variance reduction versions of both codes. Results indicate that the two codes give the same results within calculated standard deviations. Comparisons are given and discussed for accuracy (precision) and computation times for the two codes

  11. Molecular calculations with B functions

    International Nuclear Information System (INIS)

    Steinborn, E.O.; Homeier, H.H.H.; Ema, I.; Lopez, R.; Ramirez, G.

    2000-01-01

    A program for molecular calculations with B functions is reported and its performance is analyzed. All the one- and two-center integrals and the three-center nuclear attraction integrals are computed by direct procedures, using previously developed algorithms. The three- and four-center electron repulsion integrals are computed by means of Gaussian expansions of the B functions. A new procedure for obtaining these expansions is also reported. Some results on full molecular calculations are included to show the capabilities of the program and the quality of the B functions to represent the electronic functions in molecules

  12. Lattice calculations in gauge theory

    International Nuclear Information System (INIS)

    Rebbi, C.

    1985-01-01

    The lattice formulation of quantum gauge theories is discussed as a viable technique for quantitative studies of nonperturbative effects in QCD. Evidence is presented to ascertain that whole classes of lattice actions produce a universal continuum limit. Discrepancies between numerical results from Monto Carlo simulations for the pure gauge system and for the system with gauge and quark fields are discussed. Numerical calculations for QCD require very substantial computational resources. The use of powerful vector processors of special purpose machines, in extending the scope and magnitude or the calculations is considered, and one may reasonably expect that in the near future good quantitative predictions will be obtained for QCD

  13. Methods for Melting Temperature Calculation

    Science.gov (United States)

    Hong, Qi-Jun

    Melting temperature calculation has important applications in the theoretical study of phase diagrams and computational materials screenings. In this thesis, we present two new methods, i.e., the improved Widom's particle insertion method and the small-cell coexistence method, which we developed in order to capture melting temperatures both accurately and quickly. We propose a scheme that drastically improves the efficiency of Widom's particle insertion method by efficiently sampling cavities while calculating the integrals providing the chemical potentials of a physical system. This idea enables us to calculate chemical potentials of liquids directly from first-principles without the help of any reference system, which is necessary in the commonly used thermodynamic integration method. As an example, we apply our scheme, combined with the density functional formalism, to the calculation of the chemical potential of liquid copper. The calculated chemical potential is further used to locate the melting temperature. The calculated results closely agree with experiments. We propose the small-cell coexistence method based on the statistical analysis of small-size coexistence MD simulations. It eliminates the risk of a metastable superheated solid in the fast-heating method, while also significantly reducing the computer cost relative to the traditional large-scale coexistence method. Using empirical potentials, we validate the method and systematically study the finite-size effect on the calculated melting points. The method converges to the exact result in the limit of a large system size. An accuracy within 100 K in melting temperature is usually achieved when the simulation contains more than 100 atoms. DFT examples of Tantalum, high-pressure Sodium, and ionic material NaCl are shown to demonstrate the accuracy and flexibility of the method in its practical applications. The method serves as a promising approach for large-scale automated material screening in which

  14. Development of My Footprint Calculator

    Science.gov (United States)

    Mummidisetti, Karthik

    The Environmental footprint is a very powerful tool that helps an individual to understand how their everyday activities are impacting environmental surroundings. Data shows that global climate change, which is a growing concern for nations all over the world, is already affecting humankind, plants and animals through raising ocean levels, droughts & desertification and changing weather patterns. In addition to a wide range of policy measures implemented by national and state governments, it is necessary for individuals to understand the impact that their lifestyle may have on their personal environmental footprint, and thus over the global climate change. "My Footprint Calculator" (myfootprintcalculator.com) has been designed to be one the simplest, yet comprehensive, web tools to help individuals calculate and understand their personal environmental impact. "My Footprint Calculator" is a website that queries users about their everyday habits and activities and calculates their personal impact on the environment. This website was re-designed to help users determine their environmental impact in various aspects of their lives ranging from transportation and recycling habits to water and energy usage with the addition of new features that will allow users to share their experiences and their best practices with other users interested in reducing their personal Environmental footprint. The collected data is stored in the database and a future goal of this work plans to analyze the collected data from all users (anonymously) for developing relevant trends and statistics.

  15. Calculations of nucleon structure functions

    International Nuclear Information System (INIS)

    Signal, A.I.

    1990-01-01

    We present a method of calculating deep inelastic nucleon structure functions using bag model wavefunctions. Our method uses the Peierls - Yoccoz projection to form translation invariant bag states. We obtain the correct support for the structure functions and satisfy the positivity requirements for quark and anti-quark distribution functions. (orig.)

  16. Data Acquisition and Flux Calculations

    DEFF Research Database (Denmark)

    Rebmann, C.; Kolle, O; Heinesch, B

    2012-01-01

    In this chapter, the basic theory and the procedures used to obtain turbulent fluxes of energy, mass, and momentum with the eddy covariance technique will be detailed. This includes a description of data acquisition, pretreatment of high-frequency data and flux calculation....

  17. Coil protection calculator for TFTR

    International Nuclear Information System (INIS)

    Marsala, R.J.; Lawson, J.E.; Persing, R.G.; Senko, T.R.; Woolley, R.D.

    1989-01-01

    A new coil protection system (CPS) is being developed to replace the existing TFTR magnetic coil fault detector. The existing fault detector sacrifices TFTR operating capability for simplicity. The new CPS, when installed in October of 1988, will permit operation up to the actual coil stress limits parameters in real-time. The computation will be done in a microprocessor based Coil Protection Calculator (CPC) currently under construction at PPL. THe new CPC will allow TFTR to operate with higher plasma currents and will permit the optimization of pulse repetition rates. The CPC will provide real-time estimates of critical coil and bus temperatures and stresses based on real-time redundant measurements of coil currents, coil cooling water inlet temperature, and plasma current. The critical parameter calculations are compared to prespecified limits. If these limits are reached or exceeded, protection action will be initiated to a hard wired control system (HCS), which will shut down the power supplies. The CPC consists of a redundant VME based microprocessor system which will sample all input data and compute all stress quantities every ten milliseconds. Thermal calculations will be approximated every 10ms with an exact solution occurring every second. The CPC features continuous cross-checking of redundant input signal, automatic detection of internal failure modes, monitoring and recording of calculated results, and a quick, functional verification of performance via an internal test system. (author)

  18. Ab-initio ZORA calculations

    NARCIS (Netherlands)

    Faas, S.; Snijders, Jaap; van Lenthe, J.H.; HernandezLaguna, A; Maruani, J; McWeeny, R; Wilson, S

    2000-01-01

    In this paper we present the first application of the ZORA (Zeroth Order Regular Approximation of the Dirac Fock equation) formalism in Ab Initio electronic structure calculations. The ZORA method, which has been tested previously in the context of Density Functional Theory, has been implemented in

  19. Introduction to calculations of recuperators

    International Nuclear Information System (INIS)

    Dollar, M.

    1977-01-01

    Physical principles of heat transfer between fluid under turbulent flow conditions and a wall of a duct are described. The methods of calculations of heat transfer coefficient and the theory of recuperative heat exchangers are presented. Numerical examples are given to illustrate the theory. (author)

  20. Photoproduction data for heating calculations

    International Nuclear Information System (INIS)

    Van der Marck, Steven C.; Koning, Arjan J.; Rochman, Dimitri

    2008-01-01

    For irradiations in a materials test reactor, the prediction of the amount of gamma heating in the reactor is important. Only a good predictive calculation will lead to an irradiation in which the specified temperatures are reached. The photons produced by fission product decay are often missing in spectrum calculations for a reactor, but the contribution of the photons can be computed effectively using engineering correlations for the amount of fission product decay and the ensuing photon spectrum. The prompt photons are usually calculated by a spectrum code based on the underlying nuclear data libraries. For most of the important nuclides, the nuclear data libraries contain data for the photon productions rates. However, there are still many nuclides for which the photon production data are missing, and some of these nuclides contribute to gamma heating. In this paper it is estimated what the contributions to heating are from photon production on nuclides such as 236 U, 238 Pu, 135 I, 135 Xe, 147 Pm, 148 Pm, 148m Pm, and 149 Sm. Also, simple arguments are given to judge the effect from photon production on all other (lumped) fission products, and from 28 Al decay. For all these calculations the High Flux Reactor is used as an example. (authors)

  1. Methods for magnetostatic field calculation

    International Nuclear Information System (INIS)

    Vorozhtsov, S.B.

    1984-01-01

    Two methods for magnetostatic field calculation: differential and integrat are considered. Both approaches are shown to have certain merits and drawbacks, choice of the method depend on the type of the solved problem. An opportunity of combination of these tWo methods in one algorithm (hybrid method) is considered

  2. Multi-Configuration Matched Spectral Filter Core, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — OPTRA proposes an open-architecture spectral gas sensor based on compressive sensing concepts employed for both spatial and spectral domains. Our matched spectral...

  3. Multi-Configuration Matched Spectral Filter Core, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — OPTRA proposes the development of a modular, reconfigurable matched spectral filter (RMSF) spectrometer for the monitoring of greenhouse and volcanic gases. The...

  4. Prenatal radiation exposure. Dose calculation

    International Nuclear Information System (INIS)

    Scharwaechter, C.; Schwartz, C.A.; Haage, P.; Roeser, A.

    2015-01-01

    The unborn child requires special protection. In this context, the indication for an X-ray examination is to be checked critically. If thereupon radiation of the lower abdomen including the uterus cannot be avoided, the examination should be postponed until the end of pregnancy or alternative examination techniques should be considered. Under certain circumstances, either accidental or in unavoidable cases after a thorough risk assessment, radiation exposure of the unborn may take place. In some of these cases an expert radiation hygiene consultation may be required. This consultation should comprise the expected risks for the unborn while not perturbing the mother or the involved medical staff. For the risk assessment in case of an in-utero X-ray exposition deterministic damages with a defined threshold dose are distinguished from stochastic damages without a definable threshold dose. The occurrence of deterministic damages depends on the dose and the developmental stage of the unborn at the time of radiation. To calculate the risks of an in-utero radiation exposure a three-stage concept is commonly applied. Depending on the amount of radiation, the radiation dose is either estimated, roughly calculated using standard tables or, in critical cases, accurately calculated based on the individual event. The complexity of the calculation thereby increases from stage to stage. An estimation based on stage one is easily feasible whereas calculations based on stages two and especially three are more complex and often necessitate execution by specialists. This article demonstrates in detail the risks for the unborn child pertaining to its developmental phase and explains the three-stage concept as an evaluation scheme. It should be noted, that all risk estimations are subject to considerable uncertainties.

  5. Calculating zeros: Non-equilibrium free energy calculations

    International Nuclear Information System (INIS)

    Oostenbrink, Chris; Gunsteren, Wilfred F. van

    2006-01-01

    Free energy calculations on three model processes with theoretically known free energy changes have been performed using short simulation times. A comparison between equilibrium (thermodynamic integration) and non-equilibrium (fast growth) methods has been made in order to assess the accuracy and precision of these methods. The three processes have been chosen to represent processes often observed in biomolecular free energy calculations. They involve a redistribution of charges, the creation and annihilation of neutral particles and conformational changes. At very short overall simulation times, the thermodynamic integration approach using discrete steps is most accurate. More importantly, reasonable accuracy can be obtained using this method which seems independent of the overall simulation time. In cases where slow conformational changes play a role, fast growth simulations might have an advantage over discrete thermodynamic integration where sufficient sampling needs to be obtained at every λ-point, but only if the initial conformations do properly represent an equilibrium ensemble. From these three test cases practical lessons can be learned that will be applicable to biomolecular free energy calculations

  6. Mechanical calculation of heat exchangers

    International Nuclear Information System (INIS)

    Osweiller, Francis.

    1977-01-01

    Many heat exchangers are still being dimensioned at the present time by means of the American TEMA code (Tubular Exchanger Manufacturers Association). The basic formula of this code often gives rise to significant tubular plate thicknesses which, apart from the cost of materials, involve significant machining. Some constructors have brought into use calculation methods that are more analytic so as to take into better consideration the mechanical phenomena which come into play in a heat exchanger. After a brief analysis of these methods it is shown, how the original TEMA formulations have changed to reach the present version and how this code has incorporated Gardner's results for treating exchangers with two fixed heads. A formal and numerical comparison is then made of the analytical and TEMA methods by attempting to highlight a code based on these methods or a computer calculation programme in relation to the TEMA code [fr

  7. CONTRIBUTION FOR MINING ATMOSPHERE CALCULATION

    Directory of Open Access Journals (Sweden)

    Franica Trojanović

    1989-12-01

    Full Text Available Humid air is an unavoidable feature of mining atmosphere, which plays a significant role in defining the climate conditions as well as permitted circumstances for normal mining work. Saturated humid air prevents heat conduction from the human body by means of evaporation. Consequently, it is of primary interest in the mining practice to establish the relative air humidity either by means of direct or indirect methods. Percentage of water in the surrounding air may be determined in various procedures including tables, diagrams or particular calculations, where each technique has its specific advantages and disadvantages. Classical calculation is done according to Sprung's formula, in which case partial steam pressure should also be taken from the steam table. The new method without the use of diagram or tables, established on the functional relation of pressure and temperature on saturated line, is presented here for the first time (the paper is published in Croatian.

  8. The Collective Practice of Calculation

    DEFF Research Database (Denmark)

    Schrøder, Ida

    The calculation of costs plays an increasingly large role in the decision-making processes of public sector human service organizations. This has brought scholars of management accounting to investigate the relationship between caring professions and demands to make economic entities of the service...... productions as either a process of hybridization or conflict. With these approaches, though, they fail to interrogate the possibility that professional action might not be either the one or the other, but entail a broad variety of relationships between calculations and judgements. This paper elaborates...... and judgement to reach decisions to invest in social services. The line is not drawn between the two, but between the material arrangements that make decisions possible. This implies that the insisting on qualitatively based decisions gives the professionals agency to collectively engage in practical...

  9. Computer programs for lattice calculations

    International Nuclear Information System (INIS)

    Keil, E.; Reich, K.H.

    1984-01-01

    The aim of the workshop was to find out whether some standardisation could be achieved for future work in this field. A certain amount of useful information was unearthed, and desirable features of a ''standard'' program emerged. Progress is not expected to be breathtaking, although participants (practically from all interested US, Canadian and European accelerator laboratories) agreed that the mathematics of the existing programs is more or less the same. Apart from the NIH (not invented here) effect, there is a - to quite some extent understandable - tendency to stay with a program one knows and to add to it if unavoidable rather than to start using a new one. Users of the well supported program TRANSPORT (designed for beam line calculations) would prefer to have it fully extended for lattice calculations (to some extent already possible now), while SYNCH users wish to see that program provided with a user-friendly input, rather than spending time and effort for mastering a new program

  10. Coil protection calculator for TFTR

    International Nuclear Information System (INIS)

    Marsala, R.J.; Woolley, R.D.

    1987-01-01

    A new coil protection calculator (CPC) is presented in this paper. It is now being developed for TFTR's magnetic field coils will replace the existing coil fault detector. The existing fault detector sacrifices TFTR operating capability for simplicity. The new CPC will permit operation up to the actual coil limits by accurately and continuously computing coil parameters in real-time. The improvement will allow TFTR to operate with higher plasma currents and will permit the optimization of pulse repetition rates

  11. Rotor calculations for neutron spectroscopy

    International Nuclear Information System (INIS)

    Gobert, G.

    1968-01-01

    The determination of stress in a rotating disk plane of symmetry normal to the axis of rotation has been studied by a number of investigators. In a recent paper Reich gives an operating process for an analytical solution in an asymmetric rotating disk. In the report we give the calculation of finite difference stress solutions applicable to the two rotating disks. The equations are then programmed for the 360.75 computer by Fortran methods concerning the rotors of choppers. (author) [fr

  12. Parallel plasma fluid turbulence calculations

    International Nuclear Information System (INIS)

    Leboeuf, J.N.; Carreras, B.A.; Charlton, L.A.; Drake, J.B.; Lynch, V.E.; Newman, D.E.; Sidikman, K.L.; Spong, D.A.

    1994-01-01

    The study of plasma turbulence and transport is a complex problem of critical importance for fusion-relevant plasmas. To this day, the fluid treatment of plasma dynamics is the best approach to realistic physics at the high resolution required for certain experimentally relevant calculations. Core and edge turbulence in a magnetic fusion device have been modeled using state-of-the-art, nonlinear, three-dimensional, initial-value fluid and gyrofluid codes. Parallel implementation of these models on diverse platforms--vector parallel (National Energy Research Supercomputer Center's CRAY Y-MP C90), massively parallel (Intel Paragon XP/S 35), and serial parallel (clusters of high-performance workstations using the Parallel Virtual Machine protocol)--offers a variety of paths to high resolution and significant improvements in real-time efficiency, each with its own advantages. The largest and most efficient calculations have been performed at the 200 Mword memory limit on the C90 in dedicated mode, where an overlap of 12 to 13 out of a maximum of 16 processors has been achieved with a gyrofluid model of core fluctuations. The richness of the physics captured by these calculations is commensurate with the increased resolution and efficiency and is limited only by the ingenuity brought to the analysis of the massive amounts of data generated

  13. Microcomputer generated pipe support calculations

    International Nuclear Information System (INIS)

    Hankinson, R.F.; Czarnowski, P.; Roemer, R.E.

    1991-01-01

    The cost and complexity of pipe support design has been a continuing challenge to the construction and modification of commercial nuclear facilities. Typically, pipe support design or qualification projects have required large numbers of engineers centrally located with access to mainframe computer facilities. Much engineering time has been spent repetitively performing a sequence of tasks to address complex design criteria and consolidating the results of calculations into documentation packages in accordance with strict quality requirements. The continuing challenges of cost and quality, the need for support engineering services at operating plant sites, and the substantial recent advances in microcomputer systems suggested that a stand-alone microcomputer pipe support calculation generator was feasible and had become a necessity for providing cost-effective and high quality pipe support engineering services to the industry. This paper outlines the preparation for, and the development of, an integrated pipe support design/evaluation software system which maintains all computer programs in the same environment, minimizes manual performance of standard or repetitive tasks, and generates a high quality calculation which is consistent and easily followed

  14. Calculational methods for lattice cells

    International Nuclear Information System (INIS)

    Askew, J.R.

    1980-01-01

    At the current stage of development, direct simulation of all the processes involved in the reactor to the degree of accuracy required is not an economic proposition, and this is achieved by progressive synthesis of models for parts of the full space/angle/energy neutron behaviour. The split between reactor and lattice calculations is one such simplification. Most reactors are constructed of repetitions of similar geometric units, the fuel elements, having broadly similar properties. Thus the provision of detailed predictions of their behaviour is an important step towards overall modelling. We shall be dealing with these lattice methods in this series of lectures, but will refer back from time to time to their relationship with overall reactor calculation The lattice cell is itself composed of somewhat similar sub-units, the fuel pins, and will itself often rely upon a further break down of modelling. Construction of a good model depends upon the identification, on physical and mathematical grounds, of the most helpful division of the calculation at this level

  15. Calculation of groundwater travel time

    International Nuclear Information System (INIS)

    Arnett, R.C.; Sagar, B.; Baca, R.G.

    1984-12-01

    Pre-waste-emplacement groundwater travel time is one indicator of the isolation capability of the geologic system surrounding a repository. Two distinct modeling approaches exist for prediction of groundwater flow paths and travel times from the repository location to the designated accessible environment boundary. These two approaches are: (1) the deterministic approach which calculates a single value prediction of groundwater travel time based on average values for input parameters and (2) the stochastic approach which yields a distribution of possible groundwater travel times as a function of the nature and magnitude of uncertainties in the model inputs. The purposes of this report are to (1) document the theoretical (i.e., mathematical) basis used to calculate groundwater pathlines and travel times in a basalt system, (2) outline limitations and ranges of applicability of the deterministic modeling approach, and (3) explain the motivation for the use of the stochastic modeling approach currently being used to predict groundwater pathlines and travel times for the Hanford Site. Example calculations of groundwater travel times are presented to highlight and compare the differences between the deterministic and stochastic modeling approaches. 28 refs

  16. Nuclear data library in design calculation

    International Nuclear Information System (INIS)

    Hirano, Go; Kosaka, Shinya

    2006-01-01

    In core design calculation, nuclear data takes part as multi group cross section library during the assembly calculation, which is the first stage of a core design calculation. This report summarizes the multi group cross section libraries used in assembly calculations and also presents the methods adopted for resonance and assembly calculation. (author)

  17. Calculation of gas turbine characteristic

    Science.gov (United States)

    Mamaev, B. I.; Murashko, V. L.

    2016-04-01

    The reasons and regularities of vapor flow and turbine parameter variation depending on the total pressure drop rate π* and rotor rotation frequency n are studied, as exemplified by a two-stage compressor turbine of a power-generating gas turbine installation. The turbine characteristic is calculated in a wide range of mode parameters using the method in which analytical dependences provide high accuracy for the calculated flow output angle and different types of gas dynamic losses are determined with account of the influence of blade row geometry, blade surface roughness, angles, compressibility, Reynolds number, and flow turbulence. The method provides satisfactory agreement of results of calculation and turbine testing. In the design mode, the operation conditions for the blade rows are favorable, the flow output velocities are close to the optimal ones, the angles of incidence are small, and the flow "choking" modes (with respect to consumption) in the rows are absent. High performance and a nearly axial flow behind the turbine are obtained. Reduction of the rotor rotation frequency and variation of the pressure drop change the flow parameters, the parameters of the stages and the turbine, as well as the form of the characteristic. In particular, for decreased n, nonmonotonic variation of the second stage reactivity with increasing π* is observed. It is demonstrated that the turbine characteristic is mainly determined by the influence of the angles of incidence and the velocity at the output of the rows on the losses and the flow output angle. The account of the growing flow output angle due to the positive angle of incidence for decreased rotation frequencies results in a considerable change of the characteristic: poorer performance, redistribution of the pressure drop at the stages, and change of reactivities, growth of the turbine capacity, and change of the angle and flow velocity behind the turbine.

  18. Calculation of Rydberg interaction potentials

    DEFF Research Database (Denmark)

    Weber, Sebastian; Tresp, Christoph; Menke, Henri

    2017-01-01

    The strong interaction between individual Rydberg atoms provides a powerful tool exploited in an ever-growing range of applications in quantum information science, quantum simulation and ultracold chemistry. One hallmark of the Rydberg interaction is that both its strength and angular dependence...... for calculating the required electric multipole moments and the inclusion of electromagnetic fields with arbitrary direction. We focus specifically on symmetry arguments and selection rules, which greatly reduce the size of the Hamiltonian matrix, enabling the direct diagonalization of the Hamiltonian up...

  19. FIPRED Project - Experiments and calculations

    International Nuclear Information System (INIS)

    Ohai, D.; Dumitrescu, I.; Doca, C.; Meleg, T.; Benga, D.

    2009-01-01

    Full text: The FIPRED (Fission Products Release from Debris Bed) Project was developed by INR in the framework of EC FP6 SARNET (2004-2008) and will be continued in EC FP6 SARNET2 (2009-2013). The project objective is the evaluation of fission product release from debris bed resulted after reactor severe accident by natural UO 2 sintered pellets self disintegration by oxidation. A large experimental program was performed covering the main parameters influencing granulometric distribution of powders (fragments) resulted from UO 2 sintered pellets self disintegration by air oxidation. The paper presents experimental results obtained and material equation obtained by mathematical calculations. (authors)

  20. The Dental Trauma Internet Calculator

    DEFF Research Database (Denmark)

    Gerds, Thomas Alexander; Lauridsen, Eva Fejerskov; Christensen, Søren Steno Ahrensburg

    2012-01-01

    Background/Aim Prediction tools are increasingly used to inform patients about the future dental health outcome. Advanced statistical methods are required to arrive at unbiased predictions based on follow-up studies. Material and Methods The Internet risk calculator at the Dental Trauma Guide...... provides prognoses for teeth with traumatic injuries based on the Copenhagen trauma database: http://www.dentaltraumaguide.org The database includes 2191 traumatized permanent teeth from 1282 patients that were treated at the dental trauma unit at the University Hospital in Copenhagen (Denmark...

  1. Perturbation calculations with Wilson loop

    International Nuclear Information System (INIS)

    Peixoto Junior, L.B.

    1984-01-01

    We present perturbative calculations with the Wilson loop (WL). The dimensional regularization method is used with a special attention concerning to the problem of divergences in the WL expansion in second and fourth orders, in three and four dimensions. We show that the residue in the pole, in 4d, of the fourth order graphs contribution sum is important for the charge renormalization. We compute up to second order the exact expression of the WL, in three-dimensional gauge theories with topological mass as well as its assimptotic behaviour for small and large distances. the author [pt

  2. Symmetries applied to reactor calculations

    International Nuclear Information System (INIS)

    Makai, M.

    1982-03-01

    Three problems of a reactor-calculational model are discussed with the help of symmetry considerations. 1/ A coarse mesh method applicable to any geometry is derived. It is shown that the coarse mesh solution can be constructed from a few standard boundary value problems. 2/ A second stage homogenization method is given based on the Bloch theorem. This ensures the continuity of the current and the flux at the boundary. 3/ The validity of the micro-macro separation is shown for heterogeneous lattices. A formula for the neutron density is derived for cell homogenization. (author)

  3. Criticality calculations for safety analysis

    International Nuclear Information System (INIS)

    Vellozo, S.O.

    1981-01-01

    Criticality studies in uranium nitrate and plutonium nitrate aqueous solutions were done. For uranium compound three basic computer codes are used: GAMTEC-II, DTF-IV, KENO-IV. Water was used as refletor and the results obtained with the different computer codes were analyzed and compared with the 'Handbuck zur Kriticalitat'. The cross sections and the cylindrical geometry were generated by Gamtec-II computer code. In the second compound the thickness of the recipient with plutonium nitrate are used with rectangular geometry and concret reflector. The effective multiplication constant was calculated with the Gamtec-II and Keno-IV library. The results show many differences. (E.G) [pt

  4. Calculable resistors of coaxial design

    International Nuclear Information System (INIS)

    Kucera, J; Vollmer, E; Schurr, J; Bohacek, J

    2009-01-01

    1000 Ω and 1290.64 Ω coaxial resistors with calculable frequency dependence have been realized at PTB to be used in quantum Hall effect-based impedance measurements. In contradistinction to common designs of coaxial resistors, the design described in this paper makes it possible to remove the resistive element from the shield and to handle it without cutting the outer cylindrical shield of the resistor. Emphasis has been given to manufacturing technology and suppressing unwanted sources of frequency dependence. The adjustment accuracy is better than 10 µΩ Ω −1

  5. Radiation shielding calculation using MCNP

    International Nuclear Information System (INIS)

    Masukawa, Fumihiro

    2001-01-01

    To verify the Monte Carlo code MCNP4A as a tool to generate the reference data in the shielding designs and the safety evaluations, various shielding benchmark experiments were analyzed using this code. These experiments were categorized in three types of the shielding subjects; bulk shielding, streaming, and skyshine. For the variance reduction technique, which is indispensable to get meaningful results with the Monte Carlo shielding calculation, we mainly used the weight window, the energy dependent Russian roulette and spitting. As a whole, our analyses performed enough small statistical errors and showed good agreements with these experiments. (author)

  6. Techniques of nuclear structure calculations

    International Nuclear Information System (INIS)

    Dyson, R.D.

    1967-04-01

    The quasiparticle method for identical particles interacting through pairing forces has been extended by others for use with systems of neutrons and protons. The method is to project isospin from separately considered neutron and proton quasiparticle wavefunctions. This is discussed in detail, and it seems that the projection may not be important. Therefore unprojected quasiparticle wavefunctions are tried with some success as a basis of states in which to diagonalize a realistic nuclear Hamiltonian. Brief unrelated calculations on nuclei of mass 19 and the SU(3) classification of states in the p-f shell are also presented. (author)

  7. Neutronic calculation of reactor cells

    International Nuclear Information System (INIS)

    Jaliff, J.O.

    1981-01-01

    Multigroup calculations of cylindrical pin cells were programmed, in Fortran IV, upon the basis of collision probabilities in each energy group. A rational approximation to the fuel-to-fuel collision probability in resonance groups was used. Together with the intermediate resonance theory, cross sections corrected for heterogeneity and absorber interactions were found. For the optimization of the program, the cell of a BWR reactor was taken as reference. Data for such a cell and the reactor's operating conditions are presented. PINCEL is a fast and flexible program, with checked results, around a 69-group library. (M.E.L.) [es

  8. Electronics reliability calculation and design

    CERN Document Server

    Dummer, Geoffrey W A; Hiller, N

    1966-01-01

    Electronics Reliability-Calculation and Design provides an introduction to the fundamental concepts of reliability. The increasing complexity of electronic equipment has made problems in designing and manufacturing a reliable product more and more difficult. Specific techniques have been developed that enable designers to integrate reliability into their products, and reliability has become a science in its own right. The book begins with a discussion of basic mathematical and statistical concepts, including arithmetic mean, frequency distribution, median and mode, scatter or dispersion of mea

  9. Digital calculations of engine cycles

    CERN Document Server

    Starkman, E S; Taylor, C Fayette

    1964-01-01

    Digital Calculations of Engine Cycles is a collection of seven papers which were presented before technical meetings of the Society of Automotive Engineers during 1962 and 1963. The papers cover the spectrum of the subject of engine cycle events, ranging from an examination of composition and properties of the working fluid to simulation of the pressure-time events in the combustion chamber. The volume has been organized to present the material in a logical sequence. The first two chapters are concerned with the equilibrium states of the working fluid. These include the concentrations of var

  10. Methods for calculating nonconcave entropies

    International Nuclear Information System (INIS)

    Touchette, Hugo

    2010-01-01

    Five different methods which can be used to analytically calculate entropies that are nonconcave as functions of the energy in the thermodynamic limit are discussed and compared. The five methods are based on the following ideas and techniques: (i) microcanonical contraction, (ii) metastable branches of the free energy, (iii) generalized canonical ensembles with specific illustrations involving the so-called Gaussian and Betrag ensembles, (iv) the restricted canonical ensemble, and (v) the inverse Laplace transform. A simple long-range spin model having a nonconcave entropy is used to illustrate each method

  11. FRELIB, Failure Reliability Index Calculation

    International Nuclear Information System (INIS)

    Parkinson, D.B.; Oestergaard, C.

    1984-01-01

    1 - Description of problem or function: Calculation of the reliability index given the failure boundary. A linearization point (design point) is found on the failure boundary for a stationary reliability index (min) and a stationary failure probability density function along the failure boundary, provided that the basic variables are normally distributed. 2 - Method of solution: Iteration along the failure boundary which must be specified - together with its partial derivatives with respect to the basic variables - by the user in a subroutine FSUR. 3 - Restrictions on the complexity of the problem: No distribution information included (first-order-second-moment-method). 20 basic variables (could be extended)

  12. Calculational Tool for Skin Contamination Dose Assessment

    CERN Document Server

    Hill, R L

    2002-01-01

    Spreadsheet calculational tool was developed to automate the calculations preformed for dose assessment of skin contamination. This document reports on the design and testing of the spreadsheet calculational tool.

  13. Dissecting Reactor Antineutrino Flux Calculations

    Science.gov (United States)

    Sonzogni, A. A.; McCutchan, E. A.; Hayes, A. C.

    2017-09-01

    Current predictions for the antineutrino yield and spectra from a nuclear reactor rely on the experimental electron spectra from 235U, 239Pu, 241Pu and a numerical method to convert these aggregate electron spectra into their corresponding antineutrino ones. In the present work we investigate quantitatively some of the basic assumptions and approximations used in the conversion method, studying first the compatibility between two recent approaches for calculating electron and antineutrino spectra. We then explore different possibilities for the disagreement between the measured Daya Bay and the Huber-Mueller antineutrino spectra, including the 238U contribution as well as the effective charge and the allowed shape assumption used in the conversion method. We observe that including a shape correction of about +6 % MeV-1 in conversion calculations can better describe the Daya Bay spectrum. Because of a lack of experimental data, this correction cannot be ruled out, concluding that in order to confirm the existence of the reactor neutrino anomaly, or even quantify it, precisely measured electron spectra for about 50 relevant fission products are needed. With the advent of new rare ion facilities, the measurement of shape factors for these nuclides, for many of which precise beta intensity data from TAGS experiments already exist, would be highly desirable.

  14. NATIONAL STORMWATER CALCULATOR USER'S GUIDE ...

    Science.gov (United States)

    The National Stormwater Calculator is a simple to use tool for computing small site hydrology for any location within the US. It estimates the amount of stormwater runoff generated from a site under different development and control scenarios over a long term period of historical rainfall. The analysis takes into account local soil conditions, slope, land cover and meteorology. Different types of low impact development (LID) practices (also known as green infrastructure) can be employed to help capture and retain rainfall on-site. Future climate change scenarios taken from internationally recognized climate change projections can also be considered. The calculator provides planning level estimates of capital and maintenance costs which will allow planners and managers to evaluate and compare effectiveness and costs of LID controls.The calculator’s primary focus is informing site developers and property owners on how well they can meet a desired stormwater retention target. It can be used to answer such questions as:• What is the largest daily rainfall amount that can be captured by a site in either its pre-development, current, or post-development condition?• To what degree will storms of different magnitudes be captured on site?• What mix of LID controls can be deployed to meet a given stormwater retention target?• How well will LID controls perform under future meteorological projections made by global climate change models?• What are the relativ

  15. Adjoint electron Monte Carlo calculations

    International Nuclear Information System (INIS)

    Jordan, T.M.

    1986-01-01

    Adjoint Monte Carlo is the most efficient method for accurate analysis of space systems exposed to natural and artificially enhanced electron environments. Recent adjoint calculations for isotropic electron environments include: comparative data for experimental measurements on electronics boxes; benchmark problem solutions for comparing total dose prediction methodologies; preliminary assessment of sectoring methods used during space system design; and total dose predictions on an electronics package. Adjoint Monte Carlo, forward Monte Carlo, and experiment are in excellent agreement for electron sources that simulate space environments. For electron space environments, adjoint Monte Carlo is clearly superior to forward Monte Carlo, requiring one to two orders of magnitude less computer time for relatively simple geometries. The solid-angle sectoring approximations used for routine design calculations can err by more than a factor of 2 on dose in simple shield geometries. For critical space systems exposed to severe electron environments, these potential sectoring errors demand the establishment of large design margins and/or verification of shield design by adjoint Monte Carlo/experiment

  16. Dispersion relations in loop calculations

    International Nuclear Information System (INIS)

    Kniehl, B.A.

    1996-01-01

    These lecture notes give a pedagogical introduction to the use of dispersion relations in loop calculations. We first derive dispersion relations which allow us to recover the real part of a physical amplitude from the knowledge of its absorptive part along the branch cut. In perturbative calculations, the latter may be constructed by means of Cutkosky's rule, which is briefly discussed. For illustration, we apply this procedure at one loop to the photon vacuum-polarization function induced by leptons as well as to the γf anti-f vertex form factor generated by the exchange of a massive vector boson between the two fermion legs. We also show how the hadronic contribution to the photon vacuum polarization may be extracted from the total cross section of hadron production in e + e - annihilation measured as a function of energy. Finally, we outline the application of dispersive techniques at the two-loop level, considering as an example the bosonic decay width of a high-mass Higgs boson. (author)

  17. Neutronics calculation of RTP core

    Science.gov (United States)

    Rabir, Mohamad Hairie B.; Zin, Muhammad Rawi B. Mohamed; Karim, Julia Bt. Abdul; Bayar, Abi Muttaqin B. Jalal; Usang, Mark Dennis Anak; Mustafa, Muhammad Khairul Ariff B.; Hamzah, Na'im Syauqi B.; Said, Norfarizan Bt. Mohd; Jalil, Muhammad Husamuddin B.

    2017-01-01

    Reactor calculation and simulation are significantly important to ensure safety and better utilization of a research reactor. The Malaysian's PUSPATI TRIGA Reactor (RTP) achieved initial criticality on June 28, 1982. The reactor is designed to effectively implement the various fields of basic nuclear research, manpower training, and production of radioisotopes. Since early 90s, neutronics modelling were used as part of its routine in-core fuel management activities. The are several computer codes have been used in RTP since then, based on 1D neutron diffusion, 2D neutron diffusion and 3D Monte Carlo neutron transport method. This paper describes current progress and overview on neutronics modelling development in RTP. Several important parameters were analysed such as keff, reactivity, neutron flux, power distribution and fission product build-up for the latest core configuration. The developed core neutronics model was validated by means of comparison with experimental and measurement data. Along with the RTP core model, the calculation procedure also developed to establish better prediction capability of RTP's behaviour.

  18. Calculation of sound propagation in fibrous materials

    DEFF Research Database (Denmark)

    Tarnow, Viggo

    1996-01-01

    Calculations of attenuation and velocity of audible sound waves in glass wools are presented. The calculations use only the diameters of fibres and the mass density of glass wools as parameters. The calculations are compared with measurements.......Calculations of attenuation and velocity of audible sound waves in glass wools are presented. The calculations use only the diameters of fibres and the mass density of glass wools as parameters. The calculations are compared with measurements....

  19. SR 97 - Radionuclide transport calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lindgren, Maria [Kemakta Konsult AB, Stockholm (Sweden); Lindstroem, Fredrik [Swedish Nuclear Fuel and Waste Management Co., Stockholm (Sweden)

    1999-12-01

    An essential component of a safety assessment is to calculate radionuclide release and dose consequences for different scenarios and cases. The SKB tools for such a quantitative assessment are used to calculate the maximum releases and doses for the hypothetical repository sites Aberg, Beberg and Ceberg for the initial canister defect scenario and also for the glacial melting case for Aberg. The reasonable cases, i.e. all parameters take reasonable values, results in maximum biosphere doses of 5x10{sup -8} Sv/yr for Aberg, 3x10{sup -8} Sv/yr for Beberg and 1x10{sup -8} Sv/yr for Ceberg for peat area. These doses lie significantly below 0.15 mSv/yr. (A dose of 0.15 mSv/yr for unit probability corresponds to the risk limit of 10{sup -5} per year for the most exposed individuals recommended in regulations.) The conclusion that the maximum risk would lie well below 10{sup -5} per year is also demonstrated by results from the probabilistic calculations, which directly assess the resulting risk by combining dose and probability estimates. The analyses indicate that the risk is 2x10{sup -5} Sv/yr for Aberg, 8x10{sup -7} Sv/yr for Beberg and 3x10{sup -8} Sv/yr for Ceberg. The analysis shows that the most important parameters in the near field are the number of defective canisters and the instant release fraction. The influence from varying one parameter never changes the doses as much as an order of magnitude. In the far field the most important uncertainties affecting release and retention are associated with permeability and connectivity of the fractures in the rock. These properties affect several parameters. Highly permeable and well connected fractures imply high groundwater fluxes and short groundwater travel times. Sparsely connected or highly variable fracture properties implies low flow wetted surface along migration paths. It should, however, be remembered that the far-field parameters have little importance if the near-field parameters take their reasonable

  20. SR 97 - Radionuclide transport calculations

    International Nuclear Information System (INIS)

    Lindgren, Maria; Lindstroem, Fredrik

    1999-12-01

    An essential component of a safety assessment is to calculate radionuclide release and dose consequences for different scenarios and cases. The SKB tools for such a quantitative assessment are used to calculate the maximum releases and doses for the hypothetical repository sites Aberg, Beberg and Ceberg for the initial canister defect scenario and also for the glacial melting case for Aberg. The reasonable cases, i.e. all parameters take reasonable values, results in maximum biosphere doses of 5x10 -8 Sv/yr for Aberg, 3x10 -8 Sv/yr for Beberg and 1x10 -8 Sv/yr for Ceberg for peat area. These doses lie significantly below 0.15 mSv/yr. (A dose of 0.15 mSv/yr for unit probability corresponds to the risk limit of 10 -5 per year for the most exposed individuals recommended in regulations.) The conclusion that the maximum risk would lie well below 10 -5 per year is also demonstrated by results from the probabilistic calculations, which directly assess the resulting risk by combining dose and probability estimates. The analyses indicate that the risk is 2x10 -5 Sv/yr for Aberg, 8x10 -7 Sv/yr for Beberg and 3x10 -8 Sv/yr for Ceberg. The analysis shows that the most important parameters in the near field are the number of defective canisters and the instant release fraction. The influence from varying one parameter never changes the doses as much as an order of magnitude. In the far field the most important uncertainties affecting release and retention are associated with permeability and connectivity of the fractures in the rock. These properties affect several parameters. Highly permeable and well connected fractures imply high groundwater fluxes and short groundwater travel times. Sparsely connected or highly variable fracture properties implies low flow wetted surface along migration paths. It should, however, be remembered that the far-field parameters have little importance if the near-field parameters take their reasonable values. In that case almost all

  1. Methodologies of Uncertainty Propagation Calculation

    International Nuclear Information System (INIS)

    Chojnacki, Eric

    2002-01-01

    After recalling the theoretical principle and the practical difficulties of the methodologies of uncertainty propagation calculation, the author discussed how to propagate input uncertainties. He said there were two kinds of input uncertainty: - variability: uncertainty due to heterogeneity, - lack of knowledge: uncertainty due to ignorance. It was therefore necessary to use two different propagation methods. He demonstrated this in a simple example which he generalised, treating the variability uncertainty by the probability theory and the lack of knowledge uncertainty by the fuzzy theory. He cautioned, however, against the systematic use of probability theory which may lead to unjustifiable and illegitimate precise answers. Mr Chojnacki's conclusions were that the importance of distinguishing variability and lack of knowledge increased as the problem was getting more and more complex in terms of number of parameters or time steps, and that it was necessary to develop uncertainty propagation methodologies combining probability theory and fuzzy theory

  2. Thermodynamic Calculations for Systems Biocatalysis

    DEFF Research Database (Denmark)

    Abu, Rohana; Gundersen, Maria T.; Woodley, John M.

    2015-01-01

    the transamination of a pro-chiral ketone into a chiral amine (interesting in many pharmaceutical applications). Here, the products are often less energetically stable than the reactants, meaning that the reaction may be thermodynamically unfavourable. As in nature, such thermodynamically-challenged reactions can...... on the basis of kinetics. However, many of the most interesting non-natural chemical reactions which could potentially be catalysed by enzymes, are thermodynamically unfavourable and are thus limited by the equilibrium position of the reaction. A good example is the enzyme ω-transaminase, which catalyses...... be altered by coupling with other reactions. For instance, in the case of ω-transaminase, such a coupling could be with alanine dehydrogenase. Herein, the aim of this work is to identify thermodynamic bottlenecks within a multi-enzyme process, using group contribution method to calculate the Gibbs free...

  3. Calculating utility prudency issue costs

    International Nuclear Information System (INIS)

    Nielsen, K.R.

    1985-01-01

    The nuclear industry, particularly utilities and their construction, engineering and vendor agents, is faced with a surging increase in prudency management audits. What started as primarily a nuclear project-oriented requirement has spread to encompass most significant utility capital construction projects. Such audits are often a precedent condition to commencement of rate hearings. The cost engineer, a primary major capital construction project participant, is required to develop or critique ''prudency issue'' costs as part of such audits. Although utility costs in the broadest sense are potentially at issue, this paper concentrates on the typical project/construction management costs. The costs of design, procurement and construction are all subject to the calculation process

  4. Shielding calculations. Optimization vs. Paradigms

    International Nuclear Information System (INIS)

    Cornejo Diaz, Nestor; Hernandez Saiz, Alejandro; Martinez Gonzalez, Alina

    2005-01-01

    Many radiation shielding barriers in Cuba have been designed according to the criterion of Maxi-mum Projected Dose Rates. This fact has created the paradigm of low dose rates. Because of this, dose rate levels greater than units of Sv.h-1 would be considered unacceptable by many specialists, regardless of the real exposure times. Nowadays many shielding barriers are being designed using dose constraints in real exposure times. Behind the new barriers, dose rates could be notably greater than those behind the traditional ones, and it does not imply inadequate designs or constructive errors. In this work were obtained significant differences in dose rate levels and shield-ing thicknesses calculated by both methods for some typical installations. The work concludes that real exposure time approach is more adequate in order to optimise Radiation Protection, although this method should be carefully applied

  5. Dyscalculia and the Calculating Brain.

    Science.gov (United States)

    Rapin, Isabelle

    2016-08-01

    Dyscalculia, like dyslexia, affects some 5% of school-age children but has received much less investigative attention. In two thirds of affected children, dyscalculia is associated with another developmental disorder like dyslexia, attention-deficit disorder, anxiety disorder, visual and spatial disorder, or cultural deprivation. Infants, primates, some birds, and other animals are born with the innate ability, called subitizing, to tell at a glance whether small sets of scattered dots or other items differ by one or more item. This nonverbal approximate number system extends mostly to single digit sets as visual discrimination drops logarithmically to "many" with increasing numerosity (size effect) and crowding (distance effect). Preschoolers need several years and specific teaching to learn verbal names and visual symbols for numbers and school agers to understand their cardinality and ordinality and the invariance of their sequence (arithmetic number line) that enables calculation. This arithmetic linear line differs drastically from the nonlinear approximate number system mental number line that parallels the individual number-tuned neurons in the intraparietal sulcus in monkeys and overlying scalp distribution of discrete functional magnetic resonance imaging activations by number tasks in man. Calculation is a complex skill that activates both visual and spatial and visual and verbal networks. It is less strongly left lateralized than language, with approximate number system activation somewhat more right sided and exact number and arithmetic activation more left sided. Maturation and increasing number skill decrease associated widespread non-numerical brain activations that persist in some individuals with dyscalculia, which has no single, universal neurological cause or underlying mechanism in all affected individuals. Copyright © 2016 Elsevier Inc. All rights reserved.

  6. GRASP92: a package for large-scale relativistic atomic structure calculations

    Science.gov (United States)

    Parpia, F. A.; Froese Fischer, C.; Grant, I. P.

    2006-12-01

    of CSFs sharing the same quantum numbers is determined using the configuration-interaction (CI) procedure that results upon varying the expansion coefficients to determine the extremum of a variational functional. Radial functions may be determined by numerically solving the multiconfiguration Dirac-Fock (MCDF) equations that result upon varying the orbital radial functions or some subset thereof so as to obtain an extremum of the variational functional. Radial wavefunctions may also be determined using a screened hydrogenic or Thomas-Fermi model, although these schemes generally provide initial estimates for MCDF self-consistent-field (SCF) calculations. Transition properties for pairs of ASFs are computed from matrix elements of multipole operators of the electromagnetic field. All matrix elements of CSFs are evaluated using the Racah algebra. Reasons for the new version: During recent studies using the general relativistic atomic structure package (GRASP92), several errors were found, some of which might have been present already in the earlier GRASP92 version (program ABJN_v1_0, Comput. Phys. Comm. 55 (1989) 425). These errors were reported and discussed by Froese Fischer, Gaigalas, and Ralchenko in a separate publication [C. Froese Fischer, G. Gaigalas, Y. Ralchenko, Comput. Phys. Comm. 175 (2006) 738-744. [7

  7. Stability calculations for MHD magnets

    International Nuclear Information System (INIS)

    Turner, L.R.; Wang, S.T.; Harrang, J.

    1978-01-01

    When a cryostable composite conductor carrying current experiences a heat input from a mechanical perturbation, a normal region develops which initially propagates and then either collapses or continues to propagate. A computer model has been devised to study this phenomenon. The model incorporates initial or continuing heat input from mechanical perturbations, heat conducted to the neighboring elements of the conductor and, if appropriate, heat conducted through insulation to neighboring turns. Heat is transferred to the helium coolant according to a specified heat transfer coefficient. If the element of conductor is in a normal or current-sharing state, resistive heating also occurs. The (unstable) equilibrium state of heat generation and conduction has been studied; results agree with those of a static calculation. The model has been validated against experimental measurements of response to heat pulses. The model suffers from uncertainties in transient heat transfer to the helium, but even more from uncertainties in the perturbing heat pulse which the magnet might be expected to suffer

  8. Selfconsistent calculations for hyperdeformed nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Molique, H.; Dobaczewski, J.; Dudek, J.; Luo, W.D. [Universite Louis Pasteur, Strasbourg (France)

    1996-12-31

    Properties of the hyperdeformed nuclei in the A {approximately} 170 mass range are re-examined using the self-consistent Hartree-Fock method with the SOP parametrization. A comparison with the previous predictions that were based on a non-selfconsistent approach is made. The existence of the {open_quotes}hyper-deformed shell closures{close_quotes} at the proton and neutron numbers Z=70 and N=100 and their very weak dependence on the rotational frequency is suggested; the corresponding single-particle energy gaps are predicted to play a role similar to that of the Z=66 and N=86 gaps in the super-deformed nuclei of the A {approximately} 150 mass range. Selfconsistent calculations suggest also that the A {approximately} 170 hyperdeformed structures have neglegible mass asymmetry in their shapes. Very importantly for the experimental studies, both the fission barriers and the {open_quotes}inner{close_quotes} barriers (that separate the hyperdeformed structures from those with smaller deformations) are predicted to be relatively high, up to the factor of {approximately}2 higher than the corresponding ones in the {sup 152}Dy superdeformed nucleus used as a reference.

  9. Calculating system reliability with SRFYDO

    Energy Technology Data Exchange (ETDEWEB)

    Morzinski, Jerome [Los Alamos National Laboratory; Anderson - Cook, Christine M [Los Alamos National Laboratory; Klamann, Richard M [Los Alamos National Laboratory

    2010-01-01

    SRFYDO is a process for estimating reliability of complex systems. Using information from all applicable sources, including full-system (flight) data, component test data, and expert (engineering) judgment, SRFYDO produces reliability estimates and predictions. It is appropriate for series systems with possibly several versions of the system which share some common components. It models reliability as a function of age and up to 2 other lifecycle (usage) covariates. Initial output from its Exploratory Data Analysis mode consists of plots and numerical summaries so that the user can check data entry and model assumptions, and help determine a final form for the system model. The System Reliability mode runs a complete reliability calculation using Bayesian methodology. This mode produces results that estimate reliability at the component, sub-system, and system level. The results include estimates of uncertainty, and can predict reliability at some not-too-distant time in the future. This paper presents an overview of the underlying statistical model for the analysis, discusses model assumptions, and demonstrates usage of SRFYDO.

  10. Software testing in roughness calculation

    International Nuclear Information System (INIS)

    Chen, Y L; Hsieh, P F; Fu, W E

    2005-01-01

    A test method to determine the function quality provided by the software for roughness measurement is presented in this study. The function quality of the software requirements should be part of and assessed through the entire life cycle of the software package. The specific function, or output accuracy, is crucial for the analysis of the experimental data. For scientific applications, however, commercial software is usually embedded with specific instrument, which is used for measurement or analysis during the manufacture process. In general, the error ratio caused by the software would be more apparent especially when dealing with relatively small quantities, like the measurements in the nanometer-scale range. The model of 'using a data generator' proposed by NPL of UK was applied in this study. An example of the roughness software is tested and analyzed by the above mentioned process. After selecting the 'reference results', the 'reference data' was generated by a programmable 'data generator'. The filter function of 0.8 mm long cutoff value, defined in ISO 11562 was tested with 66 sinusoid data at different wavelengths. Test results from commercial software and CMS written program were compared to the theoretical data calculated from ISO standards. As for the filter function in this software, the result showed a significant disagreement between the reference and test results. The short cutoff feature for filtering at the high frequencies does not function properly, while the long cutoff feature has the maximum difference in the filtering ratio, which is more than 70% between the wavelength of 300 μm and 500 μm. Conclusively, the commercial software needs to be tested more extensively for specific application by appropriate design of reference dataset to ensure its function quality

  11. Nonlinear calculations for bump Cepheids

    International Nuclear Information System (INIS)

    Hodson, S.W.; Cox, A.N.

    1979-01-01

    Hydrodynamic calculations to find strictly periodic solutions for the fundamental mode pulsations of 7 M/sub sun/ models were made using the von Sengbusch--Stellingwerf relaxation method. The models have a helium enrichment in the surface convection zones to Y = 0.78, which from the linear theory period ratio π 2 /π 0 and the Simon and Schmidt resonance hypothesis, should give the observed Hertzsprung progression of light and velocity curve bump phase with period. These surface helium enhanced models show the proper nonlinear bump phase behavior without resort to any mass loss before or during the blue loop phases of yellow giant evolution. At 6000 K and the evolution theory luminosity of 4744 L/sub sun/ for 7 M/sub sun/, that is, at a fundamental mode period of 8.5 day, the velocity curve bump is well after the maximum expansion velocity. At 5400 K and at the same luminosity (period of 12.5 days), there is a bump on the velocity curve well before maximum expansion velocity time. The latter case seems to exhibit the Christy echos but not the former. The echo interpretation may not be appropriate for these masses which are larger than the anomalous masses used by Christy, Stobie, and Adams. Resonance of the fundamental and second overtone modes should not necessarily show echos of surface disturbances from the center. The conclusion is that helium enrichment in the surface convection zones can adequately explain observations of bump Cepheids at evolution theory masses. 12 references

  12. Calculation of the resonance cross section functions

    International Nuclear Information System (INIS)

    Slipicevic, K.F.

    1967-11-01

    This paper includes the procedure for calculating the Doppler broadened line shape functions ψ and χ which are needed for calculation of resonance cross section functions. The obtained values are given in tables

  13. Calculation of the resonance cross section functions

    Energy Technology Data Exchange (ETDEWEB)

    Slipicevic, K F [Institute of nuclear sciences Boris Kidric, Vinca, Beograd (Yugoslavia)

    1967-11-15

    This paper includes the procedure for calculating the Doppler broadened line shape functions {psi} and {chi} which are needed for calculation of resonance cross section functions. The obtained values are given in tables.

  14. Results of recent calculations using realistic potentials

    International Nuclear Information System (INIS)

    Friar, J.L.

    1987-01-01

    Results of recent calculations for the triton using realistic potentials with strong tensor forces are reviewed, with an emphasis on progress made using the many different calculational schemes. Several test problems are suggested. 49 refs., 5 figs

  15. The cellular approach to band structure calculations

    International Nuclear Information System (INIS)

    Verwoerd, W.S.

    1982-01-01

    A short introduction to the cellular approach in band structure calculations is given. The linear cellular approach and its potantial applicability in surface structure calculations is given some consideration in particular

  16. Final disposal room structural response calculations

    International Nuclear Information System (INIS)

    Stone, C.M.

    1997-08-01

    Finite element calculations have been performed to determine the structural response of waste-filled disposal rooms at the WIPP for a period of 10,000 years after emplacement of the waste. The calculations were performed to generate the porosity surface data for the final set of compliance calculations. The most recent reference data for the stratigraphy, waste characterization, gas generation potential, and nonlinear material response have been brought together for this final set of calculations

  17. Buckling feedback of the spectral calculations

    International Nuclear Information System (INIS)

    Jing Xingqing; Shan Wenzhi; Luo Jingyu

    1992-01-01

    This paper studies the problems about buckling feedback of spectral calculations in physical calculations of the reactor and presents a useful method by which the buckling feedback of spectral calculations is implemented. The effect of the buckling feedback in spectra and the broad group cross section, convergence of buckling feedback iteration and the effect of the spectral zones dividing are discussed in the calculations. This method has been used for the physical design of HTR-10 MW Test Module

  18. 47 CFR 1.1623 - Probability calculation.

    Science.gov (United States)

    2010-10-01

    ... 47 Telecommunication 1 2010-10-01 2010-10-01 false Probability calculation. 1.1623 Section 1.1623 Telecommunication FEDERAL COMMUNICATIONS COMMISSION GENERAL PRACTICE AND PROCEDURE Random Selection Procedures for Mass Media Services General Procedures § 1.1623 Probability calculation. (a) All calculations shall be...

  19. Comment on "Atomic structure calculations and identification of EUV and SXR spectral lines in Sr XXX" by A. Goyal, I. Khatri, S. Aggarwal, A.K. Singh, M. Mohan [J Quant Spectrosc Radiat Transf 2015;161:157

    Science.gov (United States)

    Aggarwal, Kanti M.

    2015-11-01

    Recently, Goyal et al. [1] reported energies and lifetimes (τ) for the lowest 113 levels of the 2s22p5, 2s2p6, 2s22p43ℓ, 2s2p53ℓ and 2p63ℓ configurations of F-like Sr XXX. For the calculations they adopted the multi-configuration Dirac-Fock (MCDF) and the flexible atomic code (FAC). Additionally, they also listed radiative rates (A- values), oscillator strengths (f- values) and line strengths (S- values) for four types of transitions, namely electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1) and magnetic quadrupole (M2), but only from the ground to the higher excited levels. However, there are two clear anomalies in their reported data. Firstly, the f-values listed from FAC in their Tables 3-6 are larger than from MCDF by a factor of two, for all transitions. This is because they have blindly listed the output from FAC without realising that, unlike MCDF, FAC lists ωf where ω is the statistical weight, and happens to be exactly 2 in the present case. Secondly, their lifetime for level 2 (2s22p51/2 o 2P) is incorrect. This is because the dominant contributing transition for this level is 1-2 M1 for which A=3.25×106 s-1, listed (correctly) in their Table 5, and this leads to τ=3.08×10-7 s, and not 1.54×10-7 s, as listed in their Table 1.

  20. Two-dimensional sensitivity calculation code: SENSETWO

    International Nuclear Information System (INIS)

    Yamauchi, Michinori; Nakayama, Mitsuo; Minami, Kazuyoshi; Seki, Yasushi; Iida, Hiromasa.

    1979-05-01

    A SENSETWO code for the calculation of cross section sensitivities with a two-dimensional model has been developed, on the basis of first order perturbation theory. It uses forward neutron and/or gamma-ray fluxes and adjoint fluxes obtained by two-dimensional discrete ordinates code TWOTRAN-II. The data and informations of cross sections, geometry, nuclide density, response functions, etc. are transmitted to SENSETWO by the dump magnetic tape made in TWOTRAN calculations. The required input for SENSETWO calculations is thus very simple. The SENSETWO yields as printed output the cross section sensitivities for each coarse mesh zone and for each energy group, as well as the plotted output of sensitivity profiles specified by the input. A special feature of the code is that it also calculates the reaction rate with the response function used as the adjoint source in TWOTRAN adjoint calculation and the calculated forward flux from the TWOTRAN forward calculation. (author)

  1. RHEIN, Modular System for Reactor Design Calculation

    International Nuclear Information System (INIS)

    Reiche, Christian; Barz, Hansulrich; Kunzmann, Bernd; Seifert, Eberhard; Wand, Hartmut

    1990-01-01

    1 - Description of program or function: RHEIN is a modular reactor code system for neutron physics calculations. It consists of a small number of system codes for execution control, data management, and handling support, as well as of the physical calculation routines. The execution is controlled by input data containing mathematical and physical parameters and simple commands for routine calls and data manipulations. The calculation routines are in tune with one another and the system takes care of the data transfer between them. Cross-section libraries with self shielding parameters are added to the system. 2 - Method of solution: The calculation routines can be used for solving the following physics problems: - Calculation of cross-section sets for infinite mediums, taking into account chord length. - Zero-dimensional spectrum calculation in diffusion, P1, or B1 approximation. - One-dimensional calculation in diffusion, P1, or collision probability approximation. - Two-dimensional diffusion calculation. - Cell calculation by THERMOS. - Zone-wise homogenized group collapsing within zero, one, or two-dimensional models. - Normalization, summarizing, etc. - Output of cross-section sets to off systems Sn and Monte-Carlo calculations

  2. Argosy 4 - A programme for lattice calculations

    International Nuclear Information System (INIS)

    MacDougall, J.D.

    1965-07-01

    This report contains a detailed description of the methods of calculation used in the Argosy 4 computer programme, and of the input requirements and printed results produced by the programme. An outline of the physics of the Argosy method is given. Section 2 describes the lattice calculation, including the burn up calculation, section 3 describes the control rod calculation and section 4 the reflector calculation. In these sections the detailed equations solved by the programme are given. In section 5 input requirements are given, and in section 6 the printed output obtained from an Argosy calculation is described. In section 7 are noted the principal differences between Argosy 4 and earlier versions of the Argosy programme

  3. Ensuring the validity of calculated subcritical limits

    International Nuclear Information System (INIS)

    Clark, H.K.

    1977-01-01

    The care taken at the Savannah River Laboratory and Plant to ensure the validity of calculated subcritical limits is described. Close attention is given to ANSI N16.1-1975, ''Validation of Calculational Methods for Nuclear Criticality Safety.'' The computer codes used for criticality safety computations, which are listed and are briefly described, have been placed in the SRL JOSHUA system to facilitate calculation and to reduce input errors. A driver module, KOKO, simplifies and standardizes input and links the codes together in various ways. For any criticality safety evaluation, correlations of the calculational methods are made with experiment to establish bias. Occasionally subcritical experiments are performed expressly to provide benchmarks. Calculated subcritical limits contain an adequate but not excessive margin to allow for uncertainty in the bias. The final step in any criticality safety evaluation is the writing of a report describing the calculations and justifying the margin

  4. Second reference calculation for the WIPP

    International Nuclear Information System (INIS)

    Branstetter, L.J.

    1985-03-01

    Results of the second reference calculation for the Waste Isolation Pilot Plant (WIPP) project using the dynamic relaxation finite element code SANCHO are presented. This reference calculation is intended to predict the response of a typical panel of excavated rooms designed for storage of nonheat-producing nuclear waste. Results are presented that include relevant deformations, relative clay seam displacements, and stress and strain profiles. This calculation is a particular solution obtained by a computer code, which has proven analytic capabilities when compared with other structural finite element codes. It is hoped that the results presented here will be useful in providing scoping values for defining experiments and for developing instrumentation. It is also hoped that the calculation will be useful as part of an exercise in developing a methodology for performing important design calculations by more than one analyst using more than one computer code, and for defining internal Quality Assurance (QA) procedures for such calculations. 27 refs., 15 figs

  5. Methodology of shielding calculation for nuclear reactors

    International Nuclear Information System (INIS)

    Maiorino, J.R.; Mendonca, A.G.; Otto, A.C.; Yamaguchi, Mitsuo

    1982-01-01

    A methodology of calculation that coupling a serie of computer codes in a net that make the possibility to calculate the radiation, neutron and gamma transport, is described, for deep penetration problems, typical of nuclear reactor shielding. This net of calculation begining with the generation of constant multigroups, for neutrons and gamma, by the AMPX system, coupled to ENDF/B-IV data library, the transport calculation of these radiations by ANISN, DOT 3.5 and Morse computer codes, up to the calculation of absorbed doses and/or equivalents buy SPACETRAN code. As examples of the calculation method, results from benchmark n 0 6 of Shielding Benchmark Problems - ORNL - RSIC - 25, namely Neutron and Secondary Gamma Ray fluence transmitted through a Slab of Borated Polyethylene, are presented. (Author) [pt

  6. Benchmarking criticality safety calculations with subcritical experiments

    International Nuclear Information System (INIS)

    Mihalczo, J.T.

    1984-06-01

    Calculation of the neutron multiplication factor at delayed criticality may be necessary for benchmarking calculations but it may not be sufficient. The use of subcritical experiments to benchmark criticality safety calculations could result in substantial savings in fuel material costs for experiments. In some cases subcritical configurations could be used to benchmark calculations where sufficient fuel to achieve delayed criticality is not available. By performing a variety of measurements with subcritical configurations, much detailed information can be obtained which can be compared directly with calculations. This paper discusses several measurements that can be performed with subcritical assemblies and presents examples that include comparisons between calculation and experiment where possible. Where not, examples from critical experiments have been used but the measurement methods could also be used for subcritical experiments

  7. Radiation damage calculations for compound materials

    International Nuclear Information System (INIS)

    Greenwood, L.R.

    1990-01-01

    This paper reports on the SPECOMP computer code, developed to calculate neutron-induced displacement damage cross sections for compound materials such as alloys, insulators, and ceramic tritium breeders for fusion reactors. These new calculations rely on recoil atom energy distributions previously computed with the DISCS computer code, the results of which are stored in SPECTER computer code master libraries. All reaction channels were considered in the DISCS calculations and the neutron cross sections were taken from ENDF/B-V. Compound damage calculations with SPECOMP thus do not need to perform any recoil atom calculations and consequently need no access to ENDF or other neutron data bases. The calculations proceed by determining secondary displacements for each combination of recoil atom and matrix atom using the Lindhard partition of the recoil energy to establish the damage energy

  8. Numerical calculation of the Fresnel transform.

    Science.gov (United States)

    Kelly, Damien P

    2014-04-01

    In this paper, we address the problem of calculating Fresnel diffraction integrals using a finite number of uniformly spaced samples. General and simple sampling rules of thumb are derived that allow the user to calculate the distribution for any propagation distance. It is shown how these rules can be extended to fast-Fourier-transform-based algorithms to increase calculation efficiency. A comparison with other theoretical approaches is made.

  9. Nuclear data preparation and discrete ordinates calculation

    International Nuclear Information System (INIS)

    Carmignani, B.

    1980-01-01

    These lectures deal with the use of the GAM-GATHER and GAM-THERMOS chains for the calculation of lattice cross sections and within use of the discrete ordinates one dimensional ANISN code for the calculation of criticality and flux distribution of the cell and of the whole reactor. As an example the codes are applied to the calculation of a PWR. Results of different approximations are compared. (author)

  10. Calculation methods for determining dose equivalent

    International Nuclear Information System (INIS)

    Endres, G.W.R.; Tanner, J.E.; Scherpelz, R.I.; Hadlock, D.E.

    1988-01-01

    A series of calculations of neutron fluence as a function of energy in an anthropomorphic phantom was performed to develop a system for determining effective dose equivalent for external radiation sources. critical organ dose equivalents are calculated and effective dose equivalents are determined using ICRP-26 methods. Quality factors based on both present definitions and ICRP-40 definitions are used in the analysis. The results of these calculations are presented and discussed

  11. Feasibility study on embedded transport core calculations

    International Nuclear Information System (INIS)

    Ivanov, B.; Zikatanov, L.; Ivanov, K.

    2007-01-01

    The main objective of this study is to develop an advanced core calculation methodology based on embedded diffusion and transport calculations. The scheme proposed in this work is based on embedded diffusion or SP 3 pin-by-pin local fuel assembly calculation within the framework of the Nodal Expansion Method (NEM) diffusion core calculation. The SP 3 method has gained popularity in the last 10 years as an advanced method for neutronics calculation. NEM is a multi-group nodal diffusion code developed, maintained and continuously improved at the Pennsylvania State University. The developed calculation scheme is a non-linear iteration process, which involves cross-section homogenization, on-line discontinuity factors generation, and boundary conditions evaluation by the global solution passed to the local calculation. In order to accomplish the local calculation, a new code has been developed based on the Finite Elements Method (FEM), which is capable of performing both diffusion and SP 3 calculations. The new code will be used in the framework of the NEM code in order to perform embedded pin-by-pin diffusion and SP 3 calculations on fuel assembly basis. The development of the diffusion and SP 3 FEM code is presented first following by its application to several problems. Description of the proposed embedded scheme is provided next as well as the obtained preliminary results of the C3 MOX benchmark. The results from the embedded calculations are compared with direct pin-by-pin whole core calculations in terms of accuracy and efficiency followed by conclusions made about the feasibility of the proposed embedded approach. (authors)

  12. Reactor calculation benchmark PCA blind test results

    International Nuclear Information System (INIS)

    Kam, F.B.K.; Stallmann, F.W.

    1980-01-01

    Further improvement in calculational procedures or a combination of calculations and measurements is necessary to attain 10 to 15% (1 sigma) accuracy for neutron exposure parameters (flux greater than 0.1 MeV, flux greater than 1.0 MeV, and dpa). The calculational modeling of power reactors should be benchmarked in an actual LWR plant to provide final uncertainty estimates for end-of-life predictions and limitations for plant operations. 26 references, 14 figures, 6 tables

  13. Reactor calculation benchmark PCA blind test results

    Energy Technology Data Exchange (ETDEWEB)

    Kam, F.B.K.; Stallmann, F.W.

    1980-01-01

    Further improvement in calculational procedures or a combination of calculations and measurements is necessary to attain 10 to 15% (1 sigma) accuracy for neutron exposure parameters (flux greater than 0.1 MeV, flux greater than 1.0 MeV, and dpa). The calculational modeling of power reactors should be benchmarked in an actual LWR plant to provide final uncertainty estimates for end-of-life predictions and limitations for plant operations. 26 references, 14 figures, 6 tables.

  14. Large scale calculations for hadron spectroscopy

    International Nuclear Information System (INIS)

    Rebbi, C.

    1985-01-01

    The talk reviews some recent Monte Carlo calculations for Quantum Chromodynamics, performed on Euclidean lattices of rather large extent. Purpose of the calculations is to provide accurate determinations of quantities, such as interquark potentials or mass eigenvalues, which are relevant for hadronic spectroscopy. Results obtained in quenched QCD on 16 3 x 32 lattices are illustrated, and a discussion of computational resources and techniques required for the calculations is presented. 18 refs.,3 figs., 2 tabs

  15. Calculation of saturated hydraulic conductivity of bentonite

    International Nuclear Information System (INIS)

    He Jun

    2006-01-01

    Hydraulic conductivity test has some defects such as weak repeatability, time-consuming. Taking bentonite as dual porous media, the calculation formula of the distance, d 2 , between montmorillonite in intraparticle pores is deduced. Improved calculated method of hydraulic conductivity is obtained using d 2 and Poiseuille law. The method is valid through the comparison with results of test and other methods. The method is very convenient to calculate hydraulic conductivity of bentonite of certain montmorillonite content and void ratio. (authors)

  16. Temperature Calculations in the Coastal Modeling System

    Science.gov (United States)

    2017-04-01

    ERDC/CHL CHETN-IV-110 April 2017 Approved for public release; distribution is unlimited . Temperature Calculations in the Coastal Modeling...tide) and river discharge at model boundaries, wave radiation stress, and wind forcing over a model computational domain. Physical processes calculated...calculated in the CMS using the following meteorological parameters: solar radiation, cloud cover, air temperature, wind speed, and surface water temperature

  17. Calculation of the Moments of Polygons.

    Science.gov (United States)

    1987-06-01

    2.1) VowUK-1N0+IDIO TUUNTKPlNO.YKNO C Calculate AREA YKXK-YKPIND*IKNO-YKNO*XKP1NO AIKA-hEEA4YKXX C Calculate ACEIT ACENT (1)- ACEIT ( 1) VSUNI4TKIK... ACEIT (2) -ACENT(2) .VSUNYKXK C Calculate SECHON 3ECNON (1) -SCNON( 1) TKXK*(XX~PIdO*VSUNXKKO**2) SECNO(2) -SEn N(2) .yrf* (XKP114*YKP1MO.XKO*YXO+VB1hi

  18. Calculation of the BREN house shielding experiments

    International Nuclear Information System (INIS)

    Woolson, William A.; Gritzner, Michael L.

    1987-01-01

    The BREN house transmission experiments provide an excellent set of measurements to validate the calculational procedures that will be used to derive house shielding estimates for the revised dosimetry of the survivors of the Hiroshima and Nagasaki A-bombs. The BREN experiments were performed in realistic full scale models of Japanese residences. Although the radiation spectra and relative intensities of neutrons and gamma rays incident on the houses from the HPRR and the 60 Co source are not appropriate for direct application to the A-bomb survivors, they cover the full energy range of importance. The codes and calculations required to compare with BREN experiments are the same as those needed for the A-bomb dosimetry. They consist of a two-dimensional discrete-ordinates calculation of the free field coupled to an adjoint Monte Carlo calculation in detailed house geometry. The agreement obtained between calculations and the experiments is excellent for neutrons and 60 Co gamma rays. Every house transmission calculation spanning simple to complex configurations and detector locations for the 60 Co and HPRR was within an acceptable margin of error. The gamma-ray TF calculations for the reactor source did not agree well with the experiments. Analysis of this discrepancy, however, strongly indicates that the problem probably does not reside in the calculational procedure but in the measurements themselves. In conclusion, it is believed that the excellent agreement of our calculations with the BREN experiments validates the calculational procedure which is planed to be applied o estimating the house shielding for survivors of the Hiroshima and Nagasaki A-bombs. Certainly, the calculations for Hiroshima and Nagasaki will involve modifications to the code used for the computations reported here, but to the extent that these modifications involve increased calculational complexity to treat more realistic materials and configurations, the benchmark established by these

  19. Comparison of RESRAD with hand calculations

    International Nuclear Information System (INIS)

    Rittmann, P.D.

    1995-09-01

    This report is a continuation of an earlier comparison done with two other computer programs, GENII and PATHRAE. The dose calculations by the two programs were compared with each other and with hand calculations. These band calculations have now been compared with RESRAD Version 5.41 to examine the use of standard models and parameters in this computer program. The hand calculations disclosed a significant computational error in RESRAD. The Pu-241 ingestion doses are five orders of magnitude too small. In addition, the external doses from some nuclides differ greatly from expected values. Both of these deficiencies have been corrected in later versions of RESRAD

  20. Calculation of Critical Temperatures by Empirical Formulae

    Directory of Open Access Journals (Sweden)

    Trzaska J.

    2016-06-01

    Full Text Available The paper presents formulas used to calculate critical temperatures of structural steels. Equations that allow calculating temperatures Ac1, Ac3, Ms and Bs were elaborated based on the chemical composition of steel. To elaborate the equations the multiple regression method was used. Particular attention was paid to the collection of experimental data which was required to calculate regression coefficients, including preparation of data for calculation. The empirical data set included more than 500 chemical compositions of structural steel and has been prepared based on information available in literature on the subject.

  1. Range calculations using multigroup transport methods

    International Nuclear Information System (INIS)

    Hoffman, T.J.; Robinson, M.T.; Dodds, H.L. Jr.

    1979-01-01

    Several aspects of radiation damage effects in fusion reactor neutron and ion irradiation environments are amenable to treatment by transport theory methods. In this paper, multigroup transport techniques are developed for the calculation of particle range distributions. These techniques are illustrated by analysis of Au-196 atoms recoiling from (n,2n) reactions with gold. The results of these calculations agree very well with range calculations performed with the atomistic code MARLOWE. Although some detail of the atomistic model is lost in the multigroup transport calculations, the improved computational speed should prove useful in the solution of fusion material design problems

  2. Pile Load Capacity – Calculation Methods

    Directory of Open Access Journals (Sweden)

    Wrana Bogumił

    2015-12-01

    Full Text Available The article is a review of the current problems of the foundation pile capacity calculations. The article considers the main principles of pile capacity calculations presented in Eurocode 7 and other methods with adequate explanations. Two main methods are presented: α – method used to calculate the short-term load capacity of piles in cohesive soils and β – method used to calculate the long-term load capacity of piles in both cohesive and cohesionless soils. Moreover, methods based on cone CPTu result are presented as well as the pile capacity problem based on static tests.

  3. Some calculator programs for particle physics

    International Nuclear Information System (INIS)

    Wohl, C.G.

    1982-01-01

    Seven calculator programs that do simple chores that arise in elementary particle physics are given. LEGENDRE evaluates the Legendre polynomial series Σa/sub n/P/sub n/(x) at a series of values of x. ASSOCIATED LEGENDRE evaluates the first-associated Legendre polynomial series Σb/sub n/P/sub n/ 1 (x) at a series of values of x. CONFIDENCE calculates confidence levels for chi 2 , Gaussian, or Poisson probability distributions. TWO BODY calculates the c.m. energy, the initial- and final-state c.m. momenta, and the extreme values of t and u for a 2-body reaction. ELLIPSE calculates coordinates of points for drawing an ellipse plot showing the kinematics of a 2-body reaction or decay. DALITZ RECTANGULAR calculates coordinates of points on the boundary of a rectangular Dalitz plot. DALITZ TRIANGULAR calculates coordinates of points on the boundary of a triangular Dalitz plot. There are short versions of CONFIDENCE (EVEN N and POISSON) that calculate confidence levels for the even-degree-of-freedom-chi 2 and the Poisson cases, and there is a short version of TWO BODY (CM) that calculates just the c.m. energy and initial-state momentum. The programs are written for the HP-97 calculator

  4. Direct calculation of wind turbine tip loss

    DEFF Research Database (Denmark)

    Wood, D.H.; Okulov, Valery; Bhattacharjee, D.

    2016-01-01

    . We develop three methods for the direct calculation of the tip loss. The first is the computationally expensive calculation of the velocities induced by the helicoidal wake which requires the evaluation of infinite sums of products of Bessel functions. The second uses the asymptotic evaluation......The usual method to account for a finite number of blades in blade element calculations of wind turbine performance is through a tip loss factor. Most analyses use the tip loss approximation due to Prandtl which is easily and cheaply calculated but is known to be inaccurate at low tip speed ratio...

  5. Reaction rate calculations via transmission coefficients

    International Nuclear Information System (INIS)

    Feit, M.D.; Alder, B.J.

    1985-01-01

    The transmission coefficient of a wavepacket traversing a potential barrier can be determined by steady state calculations carried out in imaginary time instead of by real time dynamical calculations. The general argument is verified for the Eckart barrier potential by a comparison of transmission coefficients calculated from real and imaginary time solutions of the Schroedinger equation. The correspondence demonstrated here allows a formulation for the reaction rate that avoids difficulties due to both rare events and explicitly time dependent calculations. 5 refs., 2 figs

  6. Core physics calculation and analysis for SNRE

    International Nuclear Information System (INIS)

    Xie Jiachun; Zhao Shouzhi; Jia Baoshan

    2010-01-01

    Five different precise calculation models have been set up for Small Nuclear Rocket Engine (SNRE) core based on MCNP code, and then the effective multiplication constant, drum control worth and power distribution were calculated. The results from different models indicate that the model in which elements are homogeneous could be used in the reactivity calculation, but a detailed description of elements have to be used in the element internal power distribution calculation. The results of physics parameters show that the basic characteristics of SNRE are reasonable. The drum control worth is sufficient. The power distribution is symmetrical and reasonable. All of the parameters can satisfy the design requirement. (authors)

  7. Orbitally invariant internally contracted multireference unitary coupled cluster theory and its perturbative approximation: theory and test calculations of second order approximation.

    Science.gov (United States)

    Chen, Zhenhua; Hoffmann, Mark R

    2012-07-07

    A unitary wave operator, exp (G), G(+) = -G, is considered to transform a multiconfigurational reference wave function Φ to the potentially exact, within basis set limit, wave function Ψ = exp (G)Φ. To obtain a useful approximation, the Hausdorff expansion of the similarity transformed effective Hamiltonian, exp (-G)Hexp (G), is truncated at second order and the excitation manifold is limited; an additional separate perturbation approximation can also be made. In the perturbation approximation, which we refer to as multireference unitary second-order perturbation theory (MRUPT2), the Hamiltonian operator in the highest order commutator is approximated by a Mo̸ller-Plesset-type one-body zero-order Hamiltonian. If a complete active space self-consistent field wave function is used as reference, then the energy is invariant under orbital rotations within the inactive, active, and virtual orbital subspaces for both the second-order unitary coupled cluster method and its perturbative approximation. Furthermore, the redundancies of the excitation operators are addressed in a novel way, which is potentially more efficient compared to the usual full diagonalization of the metric of the excited configurations. Despite the loss of rigorous size-extensivity possibly due to the use of a variational approach rather than a projective one in the solution of the amplitudes, test calculations show that the size-extensivity errors are very small. Compared to other internally contracted multireference perturbation theories, MRUPT2 only needs reduced density matrices up to three-body even with a non-complete active space reference wave function when two-body excitations within the active orbital subspace are involved in the wave operator, exp (G). Both the coupled cluster and perturbation theory variants are amenable to large, incomplete model spaces. Applications to some widely studied model systems that can be problematic because of geometry dependent quasidegeneracy, H4, P4

  8. Development of the code for filter calculation

    International Nuclear Information System (INIS)

    Gritzay, O.O.; Vakulenko, M.M.

    2012-01-01

    This paper describes a calculation method, which commonly used in the Neutron Physics Department to develop a new neutron filter or to improve the existing neutron filter. This calculation is the first step of the traditional filter development procedure. It allows easy selection of the qualitative and quantitative contents of a composite filter in order to receive the filtered neutron beam with given parameters

  9. The Monte Carlo applied for calculation dose

    International Nuclear Information System (INIS)

    Peixoto, J.E.

    1988-01-01

    The Monte Carlo method is showed for the calculation of absorbed dose. The trajectory of the photon is traced simulating sucessive interaction between the photon and the substance that consist the human body simulator. The energy deposition in each interaction of the simulator organ or tissue per photon is also calculated. (C.G.C.) [pt

  10. Thermohydraulic calculations of PWR primary circuits

    International Nuclear Information System (INIS)

    Botelho, D.A.

    1984-01-01

    Some mathematical and numerical models from Retran computer codes aiming to simulate reactor transients, are presented. The equations used for calculating one-dimensional flow are integrated using mathematical methods from Flash code, with steam code to correlate the variables from thermodynamic state. The algorithm obtained was used for calculating a PWR reactor. (E.G.) [pt

  11. Calculation of resonance integral for fuel cluster

    International Nuclear Information System (INIS)

    Remsak, S.

    1969-01-01

    The procedure for calculating the shielding correction, formulated in the previous paper [6], was broadened and applied for a cluster of cylindrical rods. The sam analytical method as in the previous paper was applied. A combination of Gauss method with the method of Almgren and Porn used for solving the same type of integral was used to calculate the geometry functions. CLUSTER code was written for ZUSE-Z-23 computer to calculate the shielding corrections for pairs of fuel rods in the cluster. Computing time for one pair of fuel rods depends on the number of closely placed rod, and for two closely placed rods it is about 3 hours. Calculations were done for clusters containing 7 and 19 UO 2 rods. results show that calculated values of resonance integrals are somewhat higher than the values obtained by Helstrand empirical formula. Taking into account the results for two rods from the previous paper it can be noted that the calculated and empirical values for clusters with 2 and 7 rods are in agreement since the deviations do not exceed the limits of experimental error (±2%). In case of larger cluster with 19 rods deviations are higher than the experimental error. Most probably the calculated values exceed the experimental ones result from the fact that in this paper the shielding correction is calculated only in the region up to 1 keV [sr

  12. Calculation and definition of safety indicators

    International Nuclear Information System (INIS)

    Cristian, I.; Branzeu, N.; Vidican, D.; Vladescu, G.

    1997-01-01

    This paper presents, based on Cernavoda safety indicators proposal, the purpose definition and calculation formulas for each of the selected safety indicators. Five categories of safety indicators for Cernavoda Unit 1 were identified, namely: overall plant safety performance; initiating events; safety system availability, physical barrier integrity; indirect indicators. Definition, calculation and use of some safety indicators are shown in a tabular form. (authors)

  13. Molecular mechanics calculations on cobalt phthalocyanine dimers

    NARCIS (Netherlands)

    Heuts, J.P.A.; Schipper, E.T.W.M.; Piet, P.; German, A.L.

    1995-01-01

    In order to obtain insight into the structure of cobalt phthalocyanine dimers, molecular mechanics calculations were performed on dimeric cobalt phthalocyanine species. Molecular mechanics calculations are first presented on monomeric cobalt(II) phthalocyanine. Using the Tripos force field for the

  14. Radiation protection calculations for diagnostic medical equipment

    International Nuclear Information System (INIS)

    Klueter, R.

    1992-01-01

    The standards DIN 6812 and DIN 6844 define the radiation protection requirements to be met by biomedical radiography equipment or systems for nuclear medicine. The paper explains the use of a specific computer program for radiation protection calculations. The program offers menu-controlled calculation, with free choice of the relevant nuclides. (DG) [de

  15. 40 CFR 1065.650 - Emission calculations.

    Science.gov (United States)

    2010-07-01

    ... field testing, you may calculate the ratio of total mass to total work, where these individual values... negative work rate values in the integration to calculate total work from that work path. Some work paths may result in a negative total work. Include negative total work values from any work path in the...

  16. CO2 calculator

    DEFF Research Database (Denmark)

    Nielsen, Claus Werner; Nielsen, Ole-Kenneth

    2009-01-01

    Many countries are in the process of mapping their national CO2 emissions, but only few have managed to produce an overall report at municipal level yet. Denmark, however, has succeeded in such a project. Using a new national IT-based calculation model, municipalities can calculate the extent...

  17. Local expressions for one-loop calculations

    International Nuclear Information System (INIS)

    Wasson, D.A.; Koonin, S.E.

    1991-01-01

    We develop local expressions for the contributions of the short-wavelength vacuum modes to the one-loop vacuum energy. These expressions significantly improve the convergence properties of various ''brute-force'' calculational methods. They also provide a continuous series of approximations that interpolate between the brute-force calculations and the derivative expansion

  18. GPU based acceleration of first principles calculation

    International Nuclear Information System (INIS)

    Tomono, H; Tsumuraya, K; Aoki, M; Iitaka, T

    2010-01-01

    We present a Graphics Processing Unit (GPU) accelerated simulations of first principles electronic structure calculations. The FFT, which is the most time-consuming part, is about 10 times accelerated. As the result, the total computation time of a first principles calculation is reduced to 15 percent of that of the CPU.

  19. Calculated Atomic Volumes of the Actinide Metals

    DEFF Research Database (Denmark)

    Skriver, H.; Andersen, O. K.; Johansson, B.

    1979-01-01

    The equilibrium atomic volume is calculated for the actinide metals. It is possible to account for the localization of the 5f electrons taking place in americium.......The equilibrium atomic volume is calculated for the actinide metals. It is possible to account for the localization of the 5f electrons taking place in americium....

  20. Reactor physics calculations on HTR type configurations

    Energy Technology Data Exchange (ETDEWEB)

    Klippel, H.T.; Hogenbirk, A.; Stad, R.C.L. van der; Janssen, A.J.; Kuijper, J.C.; Levin, P.

    1995-04-01

    In this paper a short description of the ECN nuclear analysis code system is given with respect to application in HTR reactor physics calculations. First results of calculations performed on the PROTEUS benchmark are shown. Also first results of a HTGR benchmark are given. (orig.).

  1. Reactor physics calculations on HTR type configurations

    International Nuclear Information System (INIS)

    Klippel, H.T.; Hogenbirk, A.; Stad, R.C.L. van der; Janssen, A.J.; Kuijper, J.C.; Levin, P.

    1995-04-01

    In this paper a short description of the ECN nuclear analysis code system is given with respect to application in HTR reactor physics calculations. First results of calculations performed on the PROTEUS benchmark are shown. Also first results of a HTGR benchmark are given. (orig.)

  2. Calculated LET-Spectrum of Antiprotons

    DEFF Research Database (Denmark)

    Bassler, Niels

    -LET components resulting from the annihilation. Though, the calculations of dose-averaged LET in the entry region may suggest that the RBE of antiprotons in the plateau region could significantly differ from unity. Materials and Methods Monte Carlo simulations using FLUKA were performed for calculating...

  3. First principles calculations for analysis martensitic transformations

    International Nuclear Information System (INIS)

    Harmon, B.N.; Zhao, G.L.; Ho, K.M.; Chan, C.T.; Ye, Y.Y.; Ding, Y.; Zhang, B.L.

    1993-01-01

    The change in crystal energy is calculated for atomic displacements corresponding to phonons, elastic shears, and lattice transformations. Anomalies in the phonon dispersion curves of NiAl and NiTi are analyzed and recent calculations for TiPd alloys are presented

  4. Data base to compare calculations and observations

    International Nuclear Information System (INIS)

    Tichler, J.L.

    1985-01-01

    Meteorological and climatological data bases were compared with known tritium release points and diffusion calculations to determine if calculated concentrations could replace measure concentrations at the monitoring stations. Daily tritium concentrations were monitored at 8 stations and 16 possible receptors. Automated data retrieval strategies are listed

  5. Calculation of neutron kerma in tissues

    International Nuclear Information System (INIS)

    Vega C, H.R.; Manzanares A, E.

    2004-01-01

    Neutron kerma of normal and tumor tissues has been calculated using the tissues elemental concentration. A program developed in Math cad contains the kerma factors of C, H, O, N, Na, Mg, P, S, Cl, K, etc. that are in normal and tumor human tissues. Having the elemental composition of any human tissue the neutron kerma can be calculated. The program was tested using the elemental composition of tumor tissues such as sarcoma, melanoma, carcinoma and adenoid cystic, also neutron kerma for adipose and muscle tissue for normal adult was calculated. The results are in agreement with those published in literature. The neutron kerma for water was also calculated because in some dosimetric calculations water is used to describe normal and tumor tissues. From this comparison was found that at larger energies kerma factors are approximately the same, but energies less than 100 eV the differences are large. (Author)

  6. Dose calculation system for remotely supporting radiotherapy

    International Nuclear Information System (INIS)

    Saito, K.; Kunieda, E.; Narita, Y.; Kimura, H.; Hirai, M.; Deloar, H. M.; Kaneko, K.; Ozaki, M.; Fujisaki, T.; Myojoyama, A.; Saitoh, H.

    2005-01-01

    The dose calculation system IMAGINE is being developed keeping in mind remotely supporting external radiation therapy using photon beams. The system is expected to provide an accurate picture of the dose distribution in a patient body, using a Monte Carlo calculation that employs precise models of the patient body and irradiation head. The dose calculation will be performed utilising super-parallel computing at the dose calculation centre, which is equipped with the ITBL computer, and the calculated results will be transferred through a network. The system is intended to support the quality assurance of current, widely carried out radiotherapy and, further, to promote the prevalence of advanced radiotherapy. Prototypes of the modules constituting the system have already been constructed and used to obtain basic data that are necessary in order to decide on the concrete design of the system. The final system will be completed in 2007. (authors)

  7. Non-perturbative background field calculations

    International Nuclear Information System (INIS)

    Stephens, C.R.; Department of Physics, University of Utah, Salt Lake City, Utah 84112)

    1988-01-01

    New methods are developed for calculating one loop functional determinants in quantum field theory. Instead of relying on a calculation of all the eigenvalues of the small fluctuation equation, these techniques exploit the ability of the proper time formalism to reformulate an infinite dimensional field theoretic problem into a finite dimensional covariant quantum mechanical analog, thereby allowing powerful tools such as the method of Jacobi fields to be used advantageously in a field theory setting. More generally the methods developed herein should be extremely valuable when calculating quantum processes in non-constant background fields, offering a utilitarian alternative to the two standard methods of calculation: perturbation theory in the background field or taking the background field into account exactly. The formalism developed also allows for the approximate calculation of covariances of partial differential equations from a knowledge of the solutions of a homogeneous ordinary differential equation. copyright 1988 Academic Press, Inc

  8. The FLUKA atmospheric neutrino flux calculation

    CERN Document Server

    Battistoni, G.; Montaruli, T.; Sala, P.R.

    2003-01-01

    The 3-dimensional (3-D) calculation of the atmospheric neutrino flux by means of the FLUKA Monte Carlo model is here described in all details, starting from the latest data on primary cosmic ray spectra. The importance of a 3-D calculation and of its consequences have been already debated in a previous paper. Here instead the focus is on the absolute flux. We stress the relevant aspects of the hadronic interaction model of FLUKA in the atmospheric neutrino flux calculation. This model is constructed and maintained so to provide a high degree of accuracy in the description of particle production. The accuracy achieved in the comparison with data from accelerators and cross checked with data on particle production in atmosphere certifies the reliability of shower calculation in atmosphere. The results presented here can be already used for analysis by current experiments on atmospheric neutrinos. However they represent an intermediate step towards a final release, since this calculation does not yet include the...

  9. Text book of dose calculation for operators

    International Nuclear Information System (INIS)

    Aoyagi, Haruki; Gonda, Kozo

    1979-07-01

    This is a text book of dose calculation for the operators of the reprocessing factory of Power Reactor and Nuclear Fuel Development Corporation. The radiations considered are beta-ray and gamma-ray. The method used is a point attenuation nuclear integral method. Radiation sources are considered as the assemblies of point sources. Dose from each point source is calculated, then, total dose is obtained by the integration for all sources. Attenuation is calculated by considering the attenuation owing to distance and the absorption by absorbers. The build-up factor is introduced for the correction for scattered gamma-ray. The build-up factor is given in a table for various scatterers. The operators are able to calculate dose by themselves. The results of integral calculation expressed with formulas are given in graphs. (Kato, T.)

  10. HP-67 calculator programs for thermodynamic data and phase diagram calculations

    International Nuclear Information System (INIS)

    Brewer, L.

    1978-01-01

    This report is a supplement to a tabulation of the thermodynamic and phase data for the 100 binary systems of Mo with the elements from H to Lr. The calculations of thermodynamic data and phase equilibria were carried out from 5000 0 K to low temperatures. This report presents the methods of calculation used. The thermodynamics involved is rather straightforward and the reader is referred to any advanced thermodynamic text. The calculations were largely carried out using an HP-65 programmable calculator. In this report, those programs are reformulated for use with the HP-67 calculator; great reduction in the number of programs required to carry out the calculation results

  11. Nuclear calculation of the thorium reactor

    International Nuclear Information System (INIS)

    Hirakawa, Naohiro

    1998-01-01

    Even if for a reactor using thorium (and 233-U), its nuclear design calculation procedure is similar to the case using conventional 235-U, 238-U and plutonium. As nuclear composition varies with time on operation of nuclear reactor, calculation of its mean cross section should be conducted in details. At that time, one-group cross section obtained by integration over a whole of energy range is used for small member group. And, as the nuclear data for a base of its calculation is already prepared by JENDL3.2 and nuclear data library derived from it, the nuclear calculation of a nuclear reactor using thorium has no problem. From such a veiwpoint, IAEA has organized a coordinated research program of 'Potential of Th-based Fuel Cycles to Constrain Pu and to reduce Long-term Waste Toxicities' since 1996. All nations entering this program were regulated so as to institute by selecting a nuclear fuel cycle thinking better by each nation and to examine what cycle is expected by comparing their results. For a promise to conduct such neutral comparison, a comparison of bench mark calculations aiming at PWR was conducted to protect that the obtained results became different because of different calculation method and cross section adopted by each nation. Therefore, it was promoted by entrance of China, Germany, India, Israel, Japan, Korea, Russia and USA. The SWAT system developed by Tohoku University is used for its calculation code, by using which calculated results on the bench mark calculation at the fist and second stages and the nuclear reactor were reported. (G.K.)

  12. Electron and bremsstrahlung penetration and dose calculation

    Science.gov (United States)

    Watts, J. W., Jr.; Burrell, M. O.

    1972-01-01

    Various techniques for the calculation of electron and bremsstrahlung dose deposition are described. Energy deposition, transmission, and reflection coefficients for electrons incident on plane slabs are presented, and methods for their use in electron dose calculations were developed. A method using the straight-ahead approximation was also developed, and the various methods were compared and found to be in good agreement. Both accurate and approximate methods of calculating bremsstrahlung dose were derived and compared. Approximation is found to give a good estimate of dose where the electron spectrum falls off exponentially with energy.

  13. Importance iteration in MORSE Monte Carlo calculations

    International Nuclear Information System (INIS)

    Kloosterman, J.L.; Hoogenboom, J.E.

    1994-01-01

    An expression to calculate point values (the expected detector response of a particle emerging from a collision or the source) is derived and implemented in the MORSE-SGC/S Monte Carlo code. It is outlined how these point values can be smoothed as a function of energy and as a function of the optical thickness between the detector and the source. The smoothed point values are subsequently used to calculate the biasing parameters of the Monte Carlo runs to follow. The method is illustrated by an example that shows that the obtained biasing parameters lead to a more efficient Monte Carlo calculation

  14. IAEA sodium void reactivity benchmark calculations

    International Nuclear Information System (INIS)

    Hill, R.N.; Finck, P.J.

    1992-01-01

    In this paper, the IAEA-1 992 ''Benchmark Calculation of Sodium Void Reactivity Effect in Fast Reactor Core'' problem is evaluated. The proposed design is a large axially heterogeneous oxide-fueled fast reactor as described in Section 2; the core utilizes a sodium plenum above the core to enhance leakage effects. The calculation methods used in this benchmark evaluation are described in Section 3. In Section 4, the calculated core performance results for the benchmark reactor model are presented; and in Section 5, the influence of steel and interstitial sodium heterogeneity effects is estimated

  15. Improvements for Monte Carlo burnup calculation

    Energy Technology Data Exchange (ETDEWEB)

    Shenglong, Q.; Dong, Y.; Danrong, S.; Wei, L., E-mail: qiangshenglong@tsinghua.org.cn, E-mail: d.yao@npic.ac.cn, E-mail: songdr@npic.ac.cn, E-mail: luwei@npic.ac.cn [Nuclear Power Inst. of China, Cheng Du, Si Chuan (China)

    2015-07-01

    Monte Carlo burnup calculation is development trend of reactor physics, there would be a lot of work to be done for engineering applications. Based on Monte Carlo burnup code MOI, non-fuel burnup calculation methods and critical search suggestions will be mentioned in this paper. For non-fuel burnup, mixed burnup mode will improve the accuracy of burnup calculation and efficiency. For critical search of control rod position, a new method called ABN based on ABA which used by MC21 will be proposed for the first time in this paper. (author)

  16. RA-0 reactor. New neutronic calculations

    International Nuclear Information System (INIS)

    Rumis, D.; Leszczynski, F.

    1990-01-01

    An updating of the neutronic calculations performed at the RA-0 reactor, located at the Natural, Physical and Exact Sciences Faculty of Cordoba National University, are herein described. The techniques used for the calculation of a reactor like the RA-0 allows prediction in detail of the flux behaviour in the core's interior and in the reflector, which will be helpful for experiments design. In particular, the use of WIMSD4 code to make calculations on the reactor implies a novelty in the possible applications of this code to solve the problems that arise in practice. (Author) [es

  17. Calculating lattice thermal conductivity: a synopsis

    Science.gov (United States)

    Fugallo, Giorgia; Colombo, Luciano

    2018-04-01

    We provide a tutorial introduction to the modern theoretical and computational schemes available to calculate the lattice thermal conductivity in a crystalline dielectric material. While some important topics in thermal transport will not be covered (including thermal boundary resistance, electronic thermal conduction, and thermal rectification), we aim at: (i) framing the calculation of thermal conductivity within the general non-equilibrium thermodynamics theory of transport coefficients, (ii) presenting the microscopic theory of thermal conduction based on the phonon picture and the Boltzmann transport equation, and (iii) outlining the molecular dynamics schemes to calculate heat transport. A comparative and critical addressing of the merits and drawbacks of each approach will be discussed as well.

  18. Neutronic parameters calculations of a CANDU reactor

    International Nuclear Information System (INIS)

    Zamonsky, G.

    1991-01-01

    Neutronic calculations that reproduce in a simplified way some aspects of a CANDU reactor design were performed. Starting from some prefixed reactor parameters, cylindrical and uniform iron adjuster rods were designed. An appropriate refueling scheme was established, defininig in a 2 zones model their dimensions and exit burnups. The calculations have been done using the codes WIMS-D4 (cell), SNOD (reactivity device simulations) and PUMA (reactor). Comparing with similar calculations done with codes and models usually employed for CANDU design, it is concluded that the models and methods used are appropriate. (Author) [es

  19. Ti-84 Plus graphing calculator for dummies

    CERN Document Server

    McCalla

    2013-01-01

    Get up-to-speed on the functionality of your TI-84 Plus calculator Completely revised to cover the latest updates to the TI-84 Plus calculators, this bestselling guide will help you become the most savvy TI-84 Plus user in the classroom! Exploring the standard device, the updated device with USB plug and upgraded memory (the TI-84 Plus Silver Edition), and the upcoming color screen device, this book provides you with clear, understandable coverage of the TI-84's updated operating system. Details the new apps that are available for download to the calculator via the USB cabl

  20. Relativistic multiple scattering X-alpha calculations

    International Nuclear Information System (INIS)

    Chermette, H.; Goursot, A.

    1986-01-01

    The necessity to include self-consistent relativistic corrections in molecular calculations has been pointed out for all compounds involving heavy atoms. Most of the changes in the electronic properties are due to the mass-velocity and the so-called Darwin terms so that the use of Wood and Boring's Hamiltonian is very convenient for this purpose as it can be easily included in MSXalpha programs. Although the spin orbit operator effects are only obtained by perturbation theory, the results compare fairly well with experiment and with other relativistic calculations, namely Hartree-Fock-Slater calculations

  1. Subcritical calculation of the nuclear material warehouse

    International Nuclear Information System (INIS)

    Garcia M, T.; Mazon R, R.

    2009-01-01

    In this work the subcritical calculation of the nuclear material warehouse of the Reactor TRIGA Mark III labyrinth in the Mexico Nuclear Center is presented. During the adaptation of the nuclear warehouse (vault I), the fuel was temporarily changed to the warehouse (vault II) and it was also carried out the subcritical calculation for this temporary arrangement. The code used for the calculation of the effective multiplication factor, it was the Monte Carlo N-Particle Extended code known as MCNPX, developed by the National Laboratory of Los Alamos, for the particles transport. (Author)

  2. Hamming generalized corrector for reactivity calculation

    International Nuclear Information System (INIS)

    Suescun-Diaz, Daniel; Ibarguen-Gonzalez, Maria C.; Figueroa-Jimenez, Jorge H.

    2014-01-01

    This work presents the Hamming method generalized corrector for numerically resolving the differential equation of delayed neutron precursor concentration from the point kinetics equations for reactivity calculation, without using the nuclear power history or the Laplace transform. A study was carried out of several correctors with their respective modifiers with different time step calculations, to offer stability and greater precision. Better results are obtained for some correctors than with other existing methods. Reactivity can be calculated with precision of the order h 5 , where h is the time step. (orig.)

  3. BN-600 Phase III benchmark calculations

    International Nuclear Information System (INIS)

    Hill, R.N.; Grimm, K.N.

    2002-01-01

    Calculations for a Hexagonal-Z model of the BN-600 reactor with a partial mixed oxide loading, based on a joint IPPE/OBMK loading configuration that contained three uranium enrichment zones and one plutonium enrichment zone in the core, have been performed at ANL. Control-rod worths and reactivity feedback coefficients were calculated using both homogeneous and heterogeneous models. These values were calculated with either first-order perturbation theory methods (Triangle-Z geometry), nodal eigenvalue differences (Hexagonal-Z geometry), or Monte Carlo eigenvalue differences. Both spatially-dependent and region integrated values are shown

  4. Assessment of seismic margin calculation methods

    International Nuclear Information System (INIS)

    Kennedy, R.P.; Murray, R.C.; Ravindra, M.K.; Reed, J.W.; Stevenson, J.D.

    1989-03-01

    Seismic margin review of nuclear power plants requires that the High Confidence of Low Probability of Failure (HCLPF) capacity be calculated for certain components. The candidate methods for calculating the HCLPF capacity as recommended by the Expert Panel on Quantification of Seismic Margins are the Conservative Deterministic Failure Margin (CDFM) method and the Fragility Analysis (FA) method. The present study evaluated these two methods using some representative components in order to provide further guidance in conducting seismic margin reviews. It is concluded that either of the two methods could be used for calculating HCLPF capacities. 21 refs., 9 figs., 6 tabs

  5. Shielding calculations for the SNO detector

    International Nuclear Information System (INIS)

    Earle, E.D.; Wong, P.Y.

    1987-05-01

    The gamma-ray background into the central D 2 O vessel of the SNO detector due to Th and U in the rock, concrete, and photomultipliers is calculated. A cylindrical geometry and concrete thicknesses of 0.5 and 1 m are assumed. The effect of adding boron to the concrete is also considered. It is concluded that backgrounds from (α,n) reactions can be reduced to the required level. These calculations will assist in finalizing the detector design but additional calculations will be required as new design details become known

  6. Importance iteration in MORSE Monte Carlo calculations

    International Nuclear Information System (INIS)

    Kloosterman, J.L.; Hoogenboom, J.E.

    1994-02-01

    An expression to calculate point values (the expected detector response of a particle emerging from a collision or the source) is derived and implemented in the MORSE-SGC/S Monte Carlo code. It is outlined how these point values can be smoothed as a function of energy and as a function of the optical thickness between the detector and the source. The smoothed point values are subsequently used to calculate the biasing parameters of the Monte Carlo runs to follow. The method is illustrated by an example, which shows that the obtained biasing parameters lead to a more efficient Monte Carlo calculation. (orig.)

  7. Radiation-damage calculations with NJOY

    International Nuclear Information System (INIS)

    MacFarlane, R.E.; Muir, D.W.; Mann, F.W.

    1983-01-01

    Atomic displacement, gas production, transmutation, and nuclear heating can all be calculated with the NJOY nuclear data processing system using evaluated data in ENDF/B format. Using NJOY helps assure consistency between damage cross sections and those used for transport, and NJOY provides convenient interface formats for linking data to application codes. Unique features of the damage calculation include a simple momentum balance treatment for radiative capture and a new model for (n, particle) reactions based on statistical model calculations. Sample results for iron and nickel are given and compared with the results of other methods

  8. Recent skyshine calculations at Jefferson Lab

    International Nuclear Information System (INIS)

    Degtyarenko, P.

    1997-01-01

    New calculations of the skyshine dose distribution of neutrons and secondary photons have been performed at Jefferson Lab using the Monte Carlo method. The dose dependence on neutron energy, distance to the neutron source, polar angle of a source neutron, and azimuthal angle between the observation point and the momentum direction of a source neutron have been studied. The azimuthally asymmetric term in the skyshine dose distribution is shown to be important in the dose calculations around high-energy accelerator facilities. A parameterization formula and corresponding computer code have been developed which can be used for detailed calculations of the skyshine dose maps

  9. Calculation and measurement of fog droplet size

    International Nuclear Information System (INIS)

    Laali, A.R.; Courant, J.J.; Kleitz, A.

    1991-01-01

    This paper outlines the elements involved in calculation and measurement of fog droplet size in steam turbines. The condensation calculations are performed for a 600 MW LP fossil fired, and for a 900 MW LP nuclear turbine. A simplified method based on classical condensation theory is used for these calculations. The fog droplet size measurement are carried out downstream of the last moving blades of these turbines in order to validate the program. The comparison between the results could lead to a better understanding of the condensation process in steam turbines. Some large droplet (re-entrained droplet) measurements are also taken using a microvideo probe

  10. Equivalent-spherical-shield neutron dose calculations

    International Nuclear Information System (INIS)

    Russell, G.J.; Robinson, H.

    1988-01-01

    Neutron doses through 162-cm-thick spherical shields were calculated to be 1090 and 448 mrem/h for regular and magnetite concrete, respectively. These results bracket the measured data, for reinforced regular concrete, of /approximately/600 mrem/h. The calculated fraction of the high-energy (>20 MeV) dose component also bracketed the experimental data. The measured and calculated doses were for a graphite beam stop bombarded with 100 nA of 800-MeV protons. 6 refs., 2 figs., 1 tab

  11. Fluidization calculation on nuclear fuel kernel coating

    International Nuclear Information System (INIS)

    Sukarsono; Wardaya; Indra-Suryawan

    1996-01-01

    The fluidization of nuclear fuel kernel coating was calculated. The bottom of the reactor was in the from of cone on top of the cone there was a cylinder, the diameter of the cylinder for fluidization was 2 cm and at the upper part of the cylinder was 3 cm. Fluidization took place in the cone and the first cylinder. The maximum and the minimum velocity of the gas of varied kernel diameter, the porosity and bed height of varied stream gas velocity were calculated. The calculation was done by basic program

  12. Mathematical programmes for calculator type PTK 1072 to calculate the radioactive contamination in foods

    International Nuclear Information System (INIS)

    Varga, E.; Visi, Gy.

    1982-01-01

    Mathematical programmes are given for calculator type PTK 1072 (Hungarian made), to make easier the lengthy calculations applied in examinations in laboratories for control of radioactive materials in food. Basic consideration of making a programme, the method, the mathematical formulae, the variations of calculation and control of program are shown by examples. Making programmes for calculators of other types, too, can be facilitated by adapting the basic consideration. (author)

  13. Learning to Calculate and Learning Mathematics.

    Science.gov (United States)

    Fearnley-Sander, Desmond

    1980-01-01

    A calculator solution of a simple computational problem is discussed with emphasis on its ramifications for the understanding of some fundamental theorems of pure mathematics and techniques of computing. (Author/MK)

  14. Benchmark calculations of power distribution within assemblies

    International Nuclear Information System (INIS)

    Cavarec, C.; Perron, J.F.; Verwaerde, D.; West, J.P.

    1994-09-01

    The main objective of this Benchmark is to compare different techniques for fine flux prediction based upon coarse mesh diffusion or transport calculations. We proposed 5 ''core'' configurations including different assembly types (17 x 17 pins, ''uranium'', ''absorber'' or ''MOX'' assemblies), with different boundary conditions. The specification required results in terms of reactivity, pin by pin fluxes and production rate distributions. The proposal for these Benchmark calculations was made by J.C. LEFEBVRE, J. MONDOT, J.P. WEST and the specification (with nuclear data, assembly types, core configurations for 2D geometry and results presentation) was distributed to correspondents of the OECD Nuclear Energy Agency. 11 countries and 19 companies answered the exercise proposed by this Benchmark. Heterogeneous calculations and homogeneous calculations were made. Various methods were used to produce the results: diffusion (finite differences, nodal...), transport (P ij , S n , Monte Carlo). This report presents an analysis and intercomparisons of all the results received

  15. Methods of bone marrow dose calculation

    International Nuclear Information System (INIS)

    Taboaco, R.C.

    1982-02-01

    Several methods of bone marrow dose calculation for photon irradiation were analised. After a critical analysis, the author proposes the adoption, by the Instituto de Radioprotecao e Dosimetria/CNEN, of Rosenstein's method for dose calculations in Radiodiagnostic examinations and Kramer's method in case of occupational irradiation. It was verified by Eckerman and Simpson that for monoenergetic gamma emitters uniformly distributed within the bone mineral of the skeleton the dose in the bone surface can be several times higher than dose in skeleton. In this way, is also proposed the Calculation of tissue-air ratios for bone surfaces in some irradiation geometries and photon energies to be included in the Rosenstein's method for organ dose calculation in Radiodiagnostic examinations. (Author) [pt

  16. Simplified dose calculation method for mantle technique

    International Nuclear Information System (INIS)

    Scaff, L.A.M.

    1984-01-01

    A simplified dose calculation method for mantle technique is described. In the routine treatment of lymphom as using this technique, the daily doses at the midpoints at five anatomical regions are different because the thicknesses are not equal. (Author) [pt

  17. Numerical calculations in quantum field theories

    International Nuclear Information System (INIS)

    Rebbi, C.

    1984-01-01

    Four lecture notes are included: (1) motivation for numerical calculations in Quantum Field Theory; (2) numerical simulation methods; (3) Monte Carlo studies of Quantum Chromo Dynamics; and (4) systems with fermions. 23 references

  18. Fluorescein isothiocyanate: Molecular characterization by theoretical calculations

    Energy Technology Data Exchange (ETDEWEB)

    Casanovas, Jordi [Departament de Quimica, Escola Politecnica Superior, Universitat de Lleida, c/Jaume II No 69, Lleida E-25001 (Spain); Jacquemin, Denis [Laboratoire de Chimie Theorique Appliquee, Facultes Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur (Belgium)], E-mail: denis.jacquemin@fundp.ac.be; Perpete, Eric A. [Laboratoire de Chimie Theorique Appliquee, Facultes Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur (Belgium); Aleman, Carlos [Departament d' Enginyeria Quimica, E. T. S. d' Enginyeria Industrial de Barcelona, Universitat Politecnica de Catalunya, Diagonal 647, Barcelona E-08028 (Spain)], E-mail: carlos.aleman@upc.edu

    2008-12-10

    Quantum mechanical calculations have been used to investigate the conformation, molecular geometry, basicity and spectroscopic properties of fluorescein isothiocyanate in both the gas-phase and aqueous solution. Specifically, calculations have been performed considering the neutral, monoanionic and dianionic forms of this important fluorescent compound. Results reveal that for the neutral form multiple conformational states are possible, all them with significant contributions, and the stability of the different conformers is similar in the gas-phase and aqueous solution. Calculation of the excitation energies revealed that spectroscopic properties are very sensitive to the relaxation effect in solution. A good agreement has been reached obtained between the experimental and theoretical values derived from time-dependent density functional theory methods for the neutral form, whereas for charged species the calculations fail to accurately reproduce the measured trends.

  19. Resonance integral calculations for high temperature reactors

    International Nuclear Information System (INIS)

    Blake, J.P.H.

    1960-02-01

    Methods of calculation of resonance integrals of finite dilution and temperature are given for both, homogeneous and heterogeneous geometries, together with results obtained from these methods as applied to the design of high temperature reactors. (author)

  20. molecular dynamics simulations and quantum chemical calculations

    African Journals Online (AJOL)

    ABSTRACT. The molecular dynamic (MD) simulation and quantum chemical calculations for the adsorption of [2-(2-Henicos-10- .... electronic properties of molecule clusters, surfaces and ... The local reactivity was analyzed by determining the.

  1. Nuclear structure calculations for astrophysical applications

    International Nuclear Information System (INIS)

    Moeller, P.; Kratz, K.L.

    1992-01-01

    Here we present calculated results on such diverse properties as nuclear energy levels, ground-state masses and shapes, β-decay properties and fission-barrier heights. Our approach to these calculations is to use a unified theoretical framework within which the above properties can all be studied. The results are obtained in the macroscopic-microscopic approach in which a microscopic nuclear-structure single-particle model with extensions is combined with a macroscopic model, such as the liquid drop model. In this model the total potential energy of the nucleus may be calculated as a function of shape. The maxima and minima in this function correspond to such features as the ground state, fission saddle points and shape-isomeric states. Various transition rate matrix elements are determined from wave-functions calculated in the single-particle model with pairing and other relevant residual interactions taken into account

  2. Spreadsheet eases heat balance, payback calculations

    International Nuclear Information System (INIS)

    Conner, K.P.

    1992-01-01

    This paper reports that a generalized Lotus type spreadsheet program has been developed to perform the heat balance and simple payback calculations for various turbine-generator (TG) inlet steam pressures. It can be used for potential plant expansions or new cogeneration installations. The program performs the basic heat balance calculations that are associated with turbine-generator, feedwater heating process steam requirements and desuperheating. The printout, shows the basic data and formulation used in the calculations. The turbine efficiency data used are applicable for automatic extraction turbine-generators in the 30-80 MW range. Simple payback calculations are for chemical recovery boilers and power boilers used in the pulp and paper industry. However, the program will also accommodate boilers common to other industries

  3. Calculation of a toroidal labyrinth shields

    International Nuclear Information System (INIS)

    Sul'kin, A.G.

    1979-01-01

    Calculation of protective case with a toroidal labyrinth channel, being one of the main design elements of hose gamma-devices, is presented. The case provides relative isotropic distribution of radiation outside protection limits. The main geometric parameters of the channel are determined: r-radius of the channel hole, rho-bend radius of the channel axis, β-angle of the channel bend. General exposure dose rate of γ-radiation in the detection point at l distance (usually l=100 m during calculations), is also calculated. Differential current dose albedo values have been found for certain combinations of parameters of the labyrinth channel. It is considered for simplification of labyrinth channel calculations, that backward radiation scattering passes, without energy change and isotropically, due to which differential current albedo values of γ-radiation for any incidence angle may be determined from integral albedo current values by the empirie formula

  4. Calculation methods for determining dose equivalent

    International Nuclear Information System (INIS)

    Endres, G.W.R.; Tanner, J.E.; Scherpelz, R.I.; Hadlock, D.E.

    1987-11-01

    A series of calculations of neutron fluence as a function of energy in an anthropomorphic phantom was performed to develop a system for determining effective dose equivalent for external radiation sources. Critical organ dose equivalents are calculated and effective dose equivalents are determined using ICRP-26 [1] methods. Quality factors based on both present definitions and ICRP-40 definitions are used in the analysis. The results of these calculations are presented and discussed. The effective dose equivalent determined using ICRP-26 methods is significantly smaller than the dose equivalent determined by traditional methods. No existing personnel dosimeter or health physics instrument can determine effective dose equivalent. At the present time, the conversion of dosimeter response to dose equivalent is based on calculations for maximal or ''cap'' values using homogeneous spherical or cylindrical phantoms. The evaluated dose equivalent is, therefore, a poor approximation of the effective dose equivalent as defined by ICRP Publication 26. 3 refs., 2 figs., 1 tab

  5. Parallel computational in nuclear group constant calculation

    International Nuclear Information System (INIS)

    Su'ud, Zaki; Rustandi, Yaddi K.; Kurniadi, Rizal

    2002-01-01

    In this paper parallel computational method in nuclear group constant calculation using collision probability method will be discuss. The main focus is on the calculation of collision matrix which need large amount of computational time. The geometry treated here is concentric cylinder. The calculation of collision probability matrix is carried out using semi analytic method using Beckley Naylor Function. To accelerate computation speed some computer parallel used to solve the problem. We used LINUX based parallelization using PVM software with C or fortran language. While in windows based we used socket programming using DELPHI or C builder. The calculation results shows the important of optimal weight for each processor in case there area many type of processor speed

  6. Representation and calculation of economic uncertainties

    DEFF Research Database (Denmark)

    Schjær-Jacobsen, Hans

    2002-01-01

    Management and decision making when certain information is available may be a matter of rationally choosing the optimal alternative by calculation of the utility function. When only uncertain information is available (which is most often the case) decision-making calls for more complex methods...... of representation and calculation and the basis for choosing the optimal alternative may become obscured by uncertainties of the utility function. In practice, several sources of uncertainties of the required information impede optimal decision making in the classical sense. In order to be able to better handle...... to uncertain economic numbers are discussed. When solving economic models for decision-making purposes calculation of uncertain functions will have to be carried out in addition to the basic arithmetical operations. This is a challenging numerical problem since improper methods of calculation may introduce...

  7. Calculation models for a nuclear reactor

    International Nuclear Information System (INIS)

    Tashanii, Ahmed Ali

    2010-01-01

    Determination of different parameters of nuclear reactors requires neutron transport calculations. Due to complicity of geometry and material composition of the reactor core, neutron calculations were performed for simplified models of the real arrangement. In frame of the present work two models were used for calculations. First, an elementary cell model was used to prepare cross section data set for a homogenized-core reactor model. The homogenized-core reactor model was then used to perform neutron transport calculation. The nuclear reactor is a tank-shaped thermal reactor. The semi-cylindrical core arrangement consists of aluminum made fuel bundles immersed in water which acts as a moderator as well as a coolant. Each fuel bundle consists of aluminum cladded fuel rods arranged in square lattices. (author)

  8. Dose rate calculations for a reconnaissance vehicle

    International Nuclear Information System (INIS)

    Grindrod, L.; Mackey, J.; Salmon, M.; Smith, C.; Wall, S.

    2005-01-01

    A Chemical Nuclear Reconnaissance System (CNRS) has been developed by the British Ministry of Defence to make chemical and radiation measurements on contaminated terrain using appropriate sensors and recording equipment installed in a land rover. A research programme is under way to develop and validate a predictive capability to calculate the build-up of contamination on the vehicle, radiation detector performance and dose rates to the occupants of the vehicle. This paper describes the geometric model of the vehicle and the methodology used for calculations of detector response. Calculated dose rates obtained using the MCBEND Monte Carlo radiation transport computer code in adjoint mode are presented. These address the transient response of the detectors as the vehicle passes through a contaminated area. Calculated dose rates were found to agree with the measured data to be within the experimental uncertainties, thus giving confidence in the shielding model of the vehicle and its application to other scenarios. (authors)

  9. Fair and Reasonable Rate Calculation Data -

    Data.gov (United States)

    Department of Transportation — This dataset provides guidelines for calculating the fair and reasonable rates for U.S. flag vessels carrying preference cargoes subject to regulations contained at...

  10. Reactor physics calculations in the Nordic countries

    International Nuclear Information System (INIS)

    Hoeglund, R.

    1995-01-01

    The seventh biennial meeting on reactor physics calculations in the Nordic countries was arranged by VTT Energy on May 8-9, 1995. 26 papers on different subjects in the field of reactor physics were presented by 45 participants representing research establishments, technical universities, utilities, consultants and suppliers. Resent development and verification of the program systems of ABB Atom, Risoe, Scandpower, Studsvik and VTT Energy were the main topic of the meeting. Benchmarking of the two assembly codes CASMO-4 and HELIOS is proceeding. Cross section data calculated with CASMO-HEX have been validated for the Loviisa reactors. On core analysis ABB atom gives a description on its latest core simulator version POLCA7 with the calculation Core Master 2 and the BWR core supervision system Core Watch. Transient calculations with HEXTRAN, HEXTRAN- PLIM, TRAB, RAMONA, SIMULATE-3K and a code based on PRESTO II/POLCA7 were also presented

  11. Non-perturbative background field calculations

    Science.gov (United States)

    Stephens, C. R.

    1988-01-01

    New methods are developed for calculating one loop functional determinants in quantum field theory. Instead of relying on a calculation of all the eigenvalues of the small fluctuation equation, these techniques exploit the ability of the proper time formalism to reformulate an infinite dimensional field theoretic problem into a finite dimensional covariant quantum mechanical analog, thereby allowing powerful tools such as the method of Jacobi fields to be used advantageously in a field theory setting. More generally the methods developed herein should be extremely valuable when calculating quantum processes in non-constant background fields, offering a utilitarian alternative to the two standard methods of calculation—perturbation theory in the background field or taking the background field into account exactly. The formalism developed also allows for the approximate calculation of covariances of partial differential equations from a knowledge of the solutions of a homogeneous ordinary differential equation.

  12. Carbon Footprint Calculator | Climate Change | US EPA

    Science.gov (United States)

    2016-12-12

    An interactive calculator to estimate your household's carbon footprint. This tool will estimate carbon pollution emissions from your daily activities and show how to reduce your emissions and save money through simple steps.

  13. Calculation of tritium release from reactor's stack

    International Nuclear Information System (INIS)

    Akhadi, M.

    1996-01-01

    Method for calculation of tritium release from nuclear to environment has been discussed. Part of gas effluent contain tritium in form of HTO vapor released from reactor's stack was sampled using silica-gel. The silica-gel was put in the water to withdraw HTO vapor absorbed by silica-gel. Tritium concentration in the water was measured by liquid scintillation counter of Aloka LSC-703. Tritium concentration in the gas effluent and total release of tritium from reactor's stack during certain interval time were calculated using simple mathematic formula. This method has examined for calculation of tritium release from JRR-3M's stack of JAERI, Japan. From the calculation it was obtained the value of tritium release as much as 4.63 x 10 11 Bq during one month. (author)

  14. Infinite slab-shield dose calculations

    International Nuclear Information System (INIS)

    Russell, G.J.

    1989-01-01

    I calculated neutron and gamma-ray equivalent doses leaking through a variety of infinite (laminate) slab-shields. In the shield computations, I used, as the incident neutron spectrum, the leakage spectrum (<20 MeV) calculated for the LANSCE tungsten production target at 90 degree to the target axis. The shield thickness was fixed at 60 cm. The results of the shield calculations show a minimum in the total leakage equivalent dose if the shield is 40-45 cm of iron followed by 20-15 cm of borated (5% B) polyethylene. High-performance shields can be attained by using multiple laminations. The calculated dose at the shield surface is very dependent on shield material. 4 refs., 4 figs., 1 tab

  15. Popsicle Sticks, Computers, and Calculators: Important Considerations.

    Science.gov (United States)

    Abel, Jean; And Others

    1987-01-01

    Three lessons on division for grade 4 are presented, the first using manipulative materials; the second, the computer; and the third, the calculator. Advantages and disadvantages of each are discussed. (MNS)

  16. Precipitates/Salts Model Sensitivity Calculation

    International Nuclear Information System (INIS)

    Mariner, P.

    2001-01-01

    The objective and scope of this calculation is to assist Performance Assessment Operations and the Engineered Barrier System (EBS) Department in modeling the geochemical effects of evaporation on potential seepage waters within a potential repository drift. This work is developed and documented using procedure AP-3.12Q, ''Calculations'', in support of ''Technical Work Plan For Engineered Barrier System Department Modeling and Testing FY 02 Work Activities'' (BSC 2001a). The specific objective of this calculation is to examine the sensitivity and uncertainties of the Precipitates/Salts model. The Precipitates/Salts model is documented in an Analysis/Model Report (AMR), ''In-Drift Precipitates/Salts Analysis'' (BSC 2001b). The calculation in the current document examines the effects of starting water composition, mineral suppressions, and the fugacity of carbon dioxide (CO 2 ) on the chemical evolution of water in the drift

  17. Temperature calculation in fire safety engineering

    CERN Document Server

    Wickström, Ulf

    2016-01-01

    This book provides a consistent scientific background to engineering calculation methods applicable to analyses of materials reaction-to-fire, as well as fire resistance of structures. Several new and unique formulas and diagrams which facilitate calculations are presented. It focuses on problems involving high temperature conditions and, in particular, defines boundary conditions in a suitable way for calculations. A large portion of the book is devoted to boundary conditions and measurements of thermal exposure by radiation and convection. The concepts and theories of adiabatic surface temperature and measurements of temperature with plate thermometers are thoroughly explained. Also presented is a renewed method for modeling compartment fires, with the resulting simple and accurate prediction tools for both pre- and post-flashover fires. The final chapters deal with temperature calculations in steel, concrete and timber structures exposed to standard time-temperature fire curves. Useful temperature calculat...

  18. Precise Calculation of Complex Radioactive Decay Chains

    National Research Council Canada - National Science Library

    Harr, Logan J

    2007-01-01

    ...). An application of the exponential moments function is used with a transmutation matrix in the calculation of complex radioactive decay chains to achieve greater precision than can be attained through current methods...

  19. Radiation damage calculations for compound materials

    International Nuclear Information System (INIS)

    Greenwood, L.R.

    1989-01-01

    Displacement damage calculations can be performed for 40 elements in the energy range up to 20 MeV with the SPECTER computer code. A recent addition to the code, called SPECOMP, can intermix atomic recoil energy distributions for any four elements to calculate the proper displacement damage for compound materials. The calculations take advantage of the atomic recoil data in the SPECTER libraries, which were determined by the DISCS computer code, using evaluated neutron cross section and angular distribution data in ENDF/B-V. Resultant damage cross sections for any compound can be added to the SPECTER libraries for the routine calculation of displacements in any given neutron field. Users do not require access to neutron cross section files. Results are presented for a variety of fusion materials and a new ceramic superconductor material. Future plans and nuclear data needs are discussed. 11 refs., 6 figs., 1 tab

  20. Calculation Of Pneumatic Attenuation In Pressure Sensors

    Science.gov (United States)

    Whitmore, Stephen A.

    1991-01-01

    Errors caused by attenuation of air-pressure waves in narrow tubes calculated by method based on fundamental equations of flow. Changes in ambient pressure transmitted along narrow tube to sensor. Attenuation of high-frequency components of pressure wave calculated from wave equation derived from Navier-Stokes equations of viscous flow in tube. Developed to understand and compensate for frictional attenuation in narrow tubes used to connect aircraft pressure sensors with pressure taps on affected surfaces.

  1. Hartree-Fock calculations of nuclear masses

    International Nuclear Information System (INIS)

    Quentin, P.

    1976-01-01

    Hartree-Fock calculations pertaining to the determination of nuclear binding energies throughout the whole chart of nuclides are reviewed. Such an approach is compared with other methods. Main techniques in use are shortly presented. Advantages and drawbacks of these calculations are also discussed with a special emphasis on the extrapolation towards nuclei far from the stability valley. Finally, a discussion of some selected results from light to superheavy nuclei, is given [fr

  2. PROSPECTS OF MANAGEMENT ACCOUNTING AND COST CALCULATION

    OpenAIRE

    Marian TAICU

    2014-01-01

    Progress in improving production technology requires appropriate measures to achieve an efficient management of costs. This raises the need for continuous improvement of management accounting and cost calculation. Accounting information in general, and management accounting information in particular, have gained importance in the current economic conditions, which are characterized by risk and uncertainty. The future development of management accounting and cost calculation is essential to me...

  3. Three dimensional diffusion calculations of nuclear reactors

    International Nuclear Information System (INIS)

    Caspo, N.

    1981-07-01

    This work deals with the three dimensional calculation of nuclear reactors using the code TRITON. The purposes of the work were to perform three-dimensional computations of the core of the Soreq nuclear reactor and of the power reactor ZION and to validate the TRITON code. Possible applications of the TRITON code in Soreq reactor calculations and in power reactor research are suggested. (H.K.)

  4. Science in Action: National Stormwater Calculator (SWC) ...

    Science.gov (United States)

    Stormwater discharges continue to cause impairment of our Nation’s waterbodies. Regulations that require the retention and/or treatment of frequent, small storms that dominate runoff volumes and pollutant loads are becoming more common. EPA has developed the National Stormwater Calculator (SWC) to help support local, state, and national stormwater management objectives to reduce runoff through infiltration and retention using green infrastructure practices as low impact development (LID) controls. To inform the public on what the Stormwater Calculator is used for.

  5. Characteristic parameters of drift chambers calculation

    International Nuclear Information System (INIS)

    Duran, I.; Martinez-Laso, L.

    1989-01-01

    We present here the methods we used to analyse the characteristic parameters of drift chambers. The algorithms to calculate the electric potential in any point for any drift chamber geometry are presented. We include the description of the programs used to calculate the electric field, the drift paths, the drift velocity and the drift time. The results and the errors are discussed. (Author) 7 refs

  6. Exact and approximate multiple diffraction calculations

    International Nuclear Information System (INIS)

    Alexander, Y.; Wallace, S.J.; Sparrow, D.A.

    1976-08-01

    A three-body potential scattering problem is solved in the fixed scatterer model exactly and approximately to test the validity of commonly used assumptions of multiple scattering calculations. The model problem involves two-body amplitudes that show diffraction-like differential scattering similar to high energy hadron-nucleon amplitudes. The exact fixed scatterer calculations are compared to Glauber approximation, eikonal-expansion results and a noneikonal approximation

  7. Calculating Cumulative Binomial-Distribution Probabilities

    Science.gov (United States)

    Scheuer, Ernest M.; Bowerman, Paul N.

    1989-01-01

    Cumulative-binomial computer program, CUMBIN, one of set of three programs, calculates cumulative binomial probability distributions for arbitrary inputs. CUMBIN, NEWTONP (NPO-17556), and CROSSER (NPO-17557), used independently of one another. Reliabilities and availabilities of k-out-of-n systems analyzed. Used by statisticians and users of statistical procedures, test planners, designers, and numerical analysts. Used for calculations of reliability and availability. Program written in C.

  8. Site response calculations for nuclear power plants

    International Nuclear Information System (INIS)

    Wight, L.H.

    1975-01-01

    Six typical sites consisting of three soil profiles with average shear wave velocities of 800, 1800, and 5000 ft/sec as well as two soil depths of 200 and 400 ft were considered. Seismic input to these sites was a synthetic accelerogram applied at the surface and corresponding to a statistically representative response spectrum. The response of each of these six sites to this input was calculated with the SHAKE program. The results of these calculations are presented

  9. Users enlist consultants to calculate costs, savings

    Energy Technology Data Exchange (ETDEWEB)

    1982-05-24

    Consultants who calculate payback provide expertise and a second opinion to back up energy managers' proposals. They can lower the costs of an energy-management investment by making complex comparisons of systems and recommending the best system for a specific application. Examples of payback calculations include simple payback for a school system, a university, and a Disneyland hotel, as well as internal rate of return for a corporate office building and a chain of clothing stores. (DCK)

  10. Computer calculations of compressibility of natural gas

    Energy Technology Data Exchange (ETDEWEB)

    Abou-Kassem, J.H.; Mattar, L.; Dranchuk, P.M

    An alternative method for the calculation of pseudo reduced compressibility of natural gas is presented. The method is incorporated into the routines by adding a single FORTRAN statement before the RETURN statement. The method is suitable for computer and hand-held calculator applications. It produces the same reduced compressibility as other available methods but is computationally superior. Tabular definitions of coefficients and comparisons of predicted pseudo reduced compressibility using different methods are presented, along with appended FORTRAN subroutines. 7 refs., 2 tabs.

  11. A revised calculational model for fission

    Energy Technology Data Exchange (ETDEWEB)

    Atchison, F

    1998-09-01

    A semi-empirical parametrization has been developed to calculate the fission contribution to evaporative de-excitation of nuclei with a very wide range of charge, mass and excitation-energy and also the nuclear states of the scission products. The calculational model reproduces measured values (cross-sections, mass distributions, etc.) for a wide range of fissioning systems: Nuclei from Ta to Cf, interactions involving nucleons up to medium energy and light ions. (author)

  12. PROSPECTS OF MANAGEMENT ACCOUNTING AND COST CALCULATION

    Directory of Open Access Journals (Sweden)

    Marian ŢAICU

    2014-11-01

    Full Text Available Progress in improving production technology requires appropriate measures to achieve an efficient management of costs. This raises the need for continuous improvement of management accounting and cost calculation. Accounting information in general, and management accounting information in particular, have gained importance in the current economic conditions, which are characterized by risk and uncertainty. The future development of management accounting and cost calculation is essential to meet the information needs of management.

  13. Thermodynamic calculation of a district energy cycle

    International Nuclear Information System (INIS)

    Hoehlein, B.; Bauer, A.; Kraut, G.; Scherberich, F.D.

    1975-08-01

    This paper presents a calculation model for a nuclear district energy circuit. Such a circuit means the combination of a steam reforming plant with heat supply from a high-temperature nuclear reactor and a methanation plant with heat production for district heating or electricity production. The model comprises thermodynamic calculations for the endothermic methane reforming reaction as well as the exothermic CO-hydrogenation in adiabatic reactors and allows the optimization of the district energy circuit under consideration. (orig.) [de

  14. Unambiguity of renormalization group calculations in QCD

    International Nuclear Information System (INIS)

    Vladimirov, A.A.

    1979-01-01

    A detailed analysis of the reduction of ambiguities determined by an arbitrary renormalization scheme is presented for the renormalization group calculations of physical quantities in quantum chromodynamics (QCD). Some basic formulas concerning the renormalization-scheme dependence of Green's and renormalization group functions are given. A massless asymptotically free theory with one coupling constant g is considered. In conclusion, several rules for renormalization group calculations in QCD are formulated

  15. Nuclear friction calculated from nucleon currents

    International Nuclear Information System (INIS)

    Pi, M.; Vinas, X.; Barranco, M.; La Rana, G.; Leray, S.; Lucas, R.; Ngo, C.; Tomasi, E.

    1984-01-01

    Nuclear friction can be connected to the number of nucleons exchanged between two interacting nuclei. The proximity scaling allows to reduce this problem to a calculation of the nucleon current between two semi infinite slabs of nuclear matter facing each other. In this paper we review the approximations and the results concerning this problem with a special emphasis on the physical ideas. Applications of nucleons currents to Fermi jets and to the calculation of a part of the imaginary potential are also discussed

  16. Efficient Finite Element Calculation of Nγ

    DEFF Research Database (Denmark)

    Clausen, Johan; Damkilde, Lars; Krabbenhøft, K.

    2007-01-01

    This paper deals with the computational aspects of the Mohr-Coulomb material model, in particular the calculation of the bearing capacity factor Nγfor a strip and a circular footing.......This paper deals with the computational aspects of the Mohr-Coulomb material model, in particular the calculation of the bearing capacity factor Nγfor a strip and a circular footing....

  17. Thermal calculations for water cooled research reactors

    International Nuclear Information System (INIS)

    Fabrega, S.

    1979-01-01

    The formulae and the more important numerical data necessary for thermic calculations on the core of a research reactor, cooled with low pressure water, are presented. Most of the problems met by the designer and the operator are dealt with (calculations margins, cooling after shut-down). Particular cases are considered (gas release, rough walls, asymmetric cooling slabs etc.), which are not generally envisaged in works on general thermics

  18. Broyden's method in nuclear structure calculations

    International Nuclear Information System (INIS)

    Baran, Andrzej; Bulgac, Aurel; Forbes, Michael McNeil; Hagen, Gaute; Nazarewicz, Witold; Schunck, Nicolas; Stoitsov, Mario V.

    2008-01-01

    Broyden's method, widely used in quantum chemistry electronic-structure calculations for the numerical solution of nonlinear equations in many variables, is applied in the context of the nuclear many-body problem. Examples include the unitary gas problem, the nuclear density functional theory with Skyrme functionals, and the nuclear coupled-cluster theory. The stability of the method, its ease of use, and its rapid convergence rates make Broyden's method a tool of choice for large-scale nuclear structure calculations

  19. 31 CFR 205.27 - How are Interest Calculation Costs calculated?

    Science.gov (United States)

    2010-07-01

    ... 31 Money and Finance: Treasury 2 2010-07-01 2010-07-01 false How are Interest Calculation Costs calculated? 205.27 Section 205.27 Money and Finance: Treasury Regulations Relating to Money and Finance... this subpart A, other than Interest Calculation Costs, are subject to the procedures and principles of...

  20. Exact-exchange-based quasiparticle calculations

    International Nuclear Information System (INIS)

    Aulbur, Wilfried G.; Staedele, Martin; Goerling, Andreas

    2000-01-01

    One-particle wave functions and energies from Kohn-Sham calculations with the exact local Kohn-Sham exchange and the local density approximation (LDA) correlation potential [EXX(c)] are used as input for quasiparticle calculations in the GW approximation (GWA) for eight semiconductors. Quasiparticle corrections to EXX(c) band gaps are small when EXX(c) band gaps are close to experiment. In the case of diamond, quasiparticle calculations are essential to remedy a 0.7 eV underestimate of the experimental band gap within EXX(c). The accuracy of EXX(c)-based GWA calculations for the determination of band gaps is as good as the accuracy of LDA-based GWA calculations. For the lowest valence band width a qualitatively different behavior is observed for medium- and wide-gap materials. The valence band width of medium- (wide-) gap materials is reduced (increased) in EXX(c) compared to the LDA. Quasiparticle corrections lead to a further reduction (increase). As a consequence, EXX(c)-based quasiparticle calculations give valence band widths that are generally 1-2 eV smaller (larger) than experiment for medium- (wide-) gap materials. (c) 2000 The American Physical Society

  1. Whole core burnup calculations using 'MCNP'

    International Nuclear Information System (INIS)

    Haran, O.; Shaham, Y.

    1996-01-01

    Core parameters such as the reactivity, the power distribution and different reactivity coefficients calculated in simulations play an important role in the nuclear reactor handling. Operational safety margins are decided upon, based on the calculated parameters. Thus, the ability to accurately calculate those parameters is of uppermost importance. Such ability exists for fresh cores, using the Monte-Carlo method. The change in the core parameters that results from the core burnup is nowadays calculated within transport codes that simplifies the transport process by using approximations such as the diffusion approximation. The inaccuracy in the burned core parameters arising from the use of such approximations is hard to quantify, leading to an increased gap between the operational routines and the safety limits. A Monte Carlo transport code that caries out accurate static calculations in three dimensional geometries using continuous-energy neutron cross-section data such as the MCNP can be used to generate accurate reaction rates for burnup purposes. Monte Carlo method is statistical by nature, so that the reaction rates calculated will be accurate only to a certain known extent. The purpose of this work was to create a burnup routine that uses the capabilities of the Monte Carlo based MCNP code. It should be noted that burnup using Monte Carlo has been reported in the literatures, but this work is the result of an independent effort (authors)

  2. Program for the surface muon spectra calculation

    International Nuclear Information System (INIS)

    Arkatov, Yu.M.; Voloshchuk, V.I.; Zolenko, V.A.; Prokhorets, I.M.; Soldatov, S.A.

    1987-01-01

    Program for the ''surface'' muon spectrum calculation is described. The algorithm is based on simulation of coordinates of π-meson birth point and direction of its escape from meson-forming target (MFT) according to angular distribution with the use of Monte Carlo method. Ionization losses of π-(μ)-mesons in the target are taken into account in the program. Calculation of ''surface'' muon spectrum is performed in the range of electron energies from 150 MeV up to 1000 MeV. Spectra of π-mesons are calculated with account of ionization losses in the target and without it. Distributions over lengths of π-meson paths in MFT and contribution of separate sections of the target to pion flux at the outlet of meson channel are calculated as well. Meson-forming target for calculation can be made of any material. The program provides for the use of the MFT itself in the form of photon converter or photon converter is located in front of the target. The program is composed of 13 subprograms; 2 of them represent generators of pseudorandom numbers, distributed uniformly in the range from 0 up to 1, and numbers with Gauss distribution. Example of calculation for copper target of 3 cm length, electron beam current-1 μA, energy-300 MeV is presented

  3. Whole core burnup calculations using `MCNP`

    Energy Technology Data Exchange (ETDEWEB)

    Haran, O; Shaham, Y [Israel Atomic Energy Commission, Beersheba (Israel). Nuclear Research Center-Negev

    1996-12-01

    Core parameters such as the reactivity, the power distribution and different reactivity coefficients calculated in simulations play an important role in the nuclear reactor handling. Operational safety margins are decided upon, based on the calculated parameters. Thus, the ability to accurately calculate those parameters is of uppermost importance. Such ability exists for fresh cores, using the Monte-Carlo method. The change in the core parameters that results from the core burnup is nowadays calculated within transport codes that simplifies the transport process by using approximations such as the diffusion approximation. The inaccuracy in the burned core parameters arising from the use of such approximations is hard to quantify, leading to an increased gap between the operational routines and the safety limits. A Monte Carlo transport code that caries out accurate static calculations in three dimensional geometries using continuous-energy neutron cross-section data such as the MCNP can be used to generate accurate reaction rates for burnup purposes. Monte Carlo method is statistical by nature, so that the reaction rates calculated will be accurate only to a certain known extent. The purpose of this work was to create a burnup routine that uses the capabilities of the Monte Carlo based MCNP code. It should be noted that burnup using Monte Carlo has been reported in the literatures, but this work is the result of an independent effort (authors).

  4. Subsurface Shielding Source Term Specification Calculation

    International Nuclear Information System (INIS)

    S.Su

    2001-01-01

    The purpose of this calculation is to establish appropriate and defensible waste-package radiation source terms for use in repository subsurface shielding design. This calculation supports the shielding design for the waste emplacement and retrieval system, and subsurface facility system. The objective is to identify the limiting waste package and specify its associated source terms including source strengths and energy spectra. Consistent with the Technical Work Plan for Subsurface Design Section FY 01 Work Activities (CRWMS M and O 2001, p. 15), the scope of work includes the following: (1) Review source terms generated by the Waste Package Department (WPD) for various waste forms and waste package types, and compile them for shielding-specific applications. (2) Determine acceptable waste package specific source terms for use in subsurface shielding design, using a reasonable and defensible methodology that is not unduly conservative. This calculation is associated with the engineering and design activity for the waste emplacement and retrieval system, and subsurface facility system. The technical work plan for this calculation is provided in CRWMS M and O 2001. Development and performance of this calculation conforms to the procedure, AP-3.12Q, Calculations

  5. Calculational examination of the Baneberry event

    International Nuclear Information System (INIS)

    Terhune, R.W.; Glenn, H.D.; Burton, D.E.; McKague, H.L.; Rambo, J.T.

    1977-01-01

    On December 18, 1970, Baneberry, a 10-kt nuclear device, was detonated at a depth of 278 m in hole U8d at the Nevada Test Site. A shock-induced fissure near ground zero opened and vented radioactive gases and debris into the atmosphere. This report presents the calculational results describing the sequence of dynamic phenomena that produced the vent. The calculations predict the long positive velocity pulse and the surface motion that were observed experimentally. The surface fissure through which the material vented is the same radial distance from ground zero as the maximum horizontal displacement is calculated to be. The calculations predict a final cavity radius that is very close to the measured Baneberry cavity radius. Finally, the calculations indicate that an open fracture path runs from the cavity to the Baneberry Fault, up the fault to the spall region, and then vertically to the surface. This was the vent path predicted by calculations and is consistent with the vent path found from the radioactivity in postshot drill holes. Because of our extensions in computational capabilities, we believe this report advances the state of the art for numerical simulation of the containment problems associated with underground nuclear tests

  6. Neutron calculation scheme for coupled reactors

    International Nuclear Information System (INIS)

    Porta, Jacques.

    1980-11-01

    The CABRI and PHEBUS cores are of the low enrichment rod type in which the fuel is made up of uranium oxide pellets encased in tubular cladding but the SCARABEE core has high enrichment plates, the fuel, an aluminium-uranium alloy (UAl) is metal, rolled into plate form. These three cores in well described rectangular geometry, receive in their centres the very heterogeneous cylindrical test loops (numerous containments of different kinds, large void spaces acting as lagging). After a detailed study of these three reactors, it is found that the search for a calculation scheme (common to the three projects) leads to the elimination of the scattering approximation in our calculations. It is therefore necessary to review the various existing models from a theoretical angle and then to select a particular method, according to the available data processing tools, a choice that will be dictated by the optimization of the parameters: cost in calculation time, difficulties (or ease) of use and accuracy achieved. A problem of experiment interpretation by calculation is dealt with in Chapter 3. The determination of the coupling by calculation is closely linked to the geometrical and energy modelization chosen. But from the experimental angle the determination of the coupling also gives rise to problems with respect to the interpretation of the experimental values obtained by thermal balance determinations, counting of the gamma emission of the fission products of fissile detectors and counting of lanthane 140 in the fuel fission products. The method of calculation is discussed as is the use made of detectors and the counting procedures. In chapter 4, it is not a local modelization that is discussed but an overall one in an original three dimensional calculation [fr

  7. Validation of dose calculation programmes for recycling

    International Nuclear Information System (INIS)

    Menon, Shankar; Brun-Yaba, Christine; Yu, Charley; Cheng, Jing-Jy; Williams, Alexander

    2002-12-01

    This report contains the results from an international project initiated by the SSI in 1999. The primary purpose of the project was to validate some of the computer codes that are used to estimate radiation doses due to the recycling of scrap metal. The secondary purpose of the validation project was to give a quantification of the level of conservatism in clearance levels based on these codes. Specifically, the computer codes RESRAD-RECYCLE and CERISE were used to calculate radiation doses to individuals during the processing of slightly contaminated material, mainly in Studsvik, Sweden. Calculated external doses were compared with measured data from different steps of the process. The comparison of calculations and measurements shows that the computer code calculations resulted in both overestimations and underestimations of the external doses for different recycling activities. The SSI draws the conclusion that the accuracy is within one order of magnitude when experienced modellers use their programmes to calculate external radiation doses for a recycling process involving material that is mainly contaminated with cobalt-60. No errors in the codes themselves were found. Instead, the inaccuracy seems to depend mainly on the choice of some modelling parameters related to the receptor (e.g., distance, time, etc.) and simplifications made to facilitate modelling with the codes (e.g., object geometry). Clearance levels are often based on studies on enveloping scenarios that are designed to cover all realistic exposure pathways. It is obvious that for most practical cases, this gives a margin to the individual dose constraint (in the order of 10 micro sievert per year within the EC). This may be accentuated by the use of conservative assumptions when modelling the enveloping scenarios. Since there can obviously be a fairly large inaccuracy in the calculations, it seems reasonable to consider some degree of conservatism when establishing clearance levels based on

  8. Validation of dose calculation programmes for recycling

    Energy Technology Data Exchange (ETDEWEB)

    Menon, Shankar [Menon Consulting, Nykoeping (Sweden); Brun-Yaba, Christine [Inst. de Radioprotection et Securite Nucleaire (France); Yu, Charley; Cheng, Jing-Jy [Argonne National Laboratory, IL (United States). Environmental Assessment Div.; Bjerler, Jan [Studsvik Stensand, Nykoeping (Sweden); Williams, Alexander [Dept. of Energy (United States). Office of Environmental Management

    2002-12-01

    This report contains the results from an international project initiated by the SSI in 1999. The primary purpose of the project was to validate some of the computer codes that are used to estimate radiation doses due to the recycling of scrap metal. The secondary purpose of the validation project was to give a quantification of the level of conservatism in clearance levels based on these codes. Specifically, the computer codes RESRAD-RECYCLE and CERISE were used to calculate radiation doses to individuals during the processing of slightly contaminated material, mainly in Studsvik, Sweden. Calculated external doses were compared with measured data from different steps of the process. The comparison of calculations and measurements shows that the computer code calculations resulted in both overestimations and underestimations of the external doses for different recycling activities. The SSI draws the conclusion that the accuracy is within one order of magnitude when experienced modellers use their programmes to calculate external radiation doses for a recycling process involving material that is mainly contaminated with cobalt-60. No errors in the codes themselves were found. Instead, the inaccuracy seems to depend mainly on the choice of some modelling parameters related to the receptor (e.g., distance, time, etc.) and simplifications made to facilitate modelling with the codes (e.g., object geometry). Clearance levels are often based on studies on enveloping scenarios that are designed to cover all realistic exposure pathways. It is obvious that for most practical cases, this gives a margin to the individual dose constraint (in the order of 10 micro sievert per year within the EC). This may be accentuated by the use of conservative assumptions when modelling the enveloping scenarios. Since there can obviously be a fairly large inaccuracy in the calculations, it seems reasonable to consider some degree of conservatism when establishing clearance levels based on

  9. Three dimensions transport calculations for PWR core

    International Nuclear Information System (INIS)

    Richebois, E.

    2000-01-01

    The objective of this work is to define improved 3-D core calculation methods based on the transport theory. These methods can be particularly useful and lead to more precise computations in areas of the core where anisotropy and steep flux gradients occur, especially near interface and boundary conditions and in regions of high heterogeneity (bundle with absorbent rods). In order to apply the transport theory a new method for calculating reflector constants has been developed, since traditional methods were only suited for 2-group diffusion core calculations and could not be extrapolated to transport calculations. In this thesis work, the new method for obtaining reflector constants is derived regardless of the number of energy groups and of the operator used. The core calculations results using the reflector constants thereof obtained have been validated on the EDF's power reactor Saint Laurent B1 with MOX loading. The advantages of a 3-D core transport calculation scheme have been highlighted as opposed to diffusion methods; there are a considerable number of significant effects and potential advantages to be gained in rod worth calculations for instance. These preliminary results obtained with on particular cycle will have to be confirmed by more systematic analysis. Accidents like MSLB (main steam line break) and LOCA (loss of coolant accident) should also be investigated and constitute challenging situations where anisotropy is high and/or flux gradients are steep. This method is now being validated for others EDF's PWRs' reactors, as well as for experimental reactors and other types of commercial reactors. (author)

  10. DRY TRANSFER FACILITY CRITICALITY SAFETY CALCULATIONS

    International Nuclear Information System (INIS)

    C.E. Sanders

    2005-01-01

    This design calculation updates the previous criticality evaluation for the fuel handling, transfer, and staging operations to be performed in the Dry Transfer Facility (DTF) including the remediation area. The purpose of the calculation is to demonstrate that operations performed in the DTF and RF meet the nuclear criticality safety design criteria specified in the ''Project Design Criteria (PDC) Document'' (BSC 2004 [DIRS 171599], Section 4.9.2.2), the nuclear facility safety requirement in ''Project Requirements Document'' (Canori and Leitner 2003 [DIRS 166275], p. 4-206), the functional/operational nuclear safety requirement in the ''Project Functional and Operational Requirements'' document (Curry 2004 [DIRS 170557], p. 75), and the functional nuclear criticality safety requirements described in the ''Dry Transfer Facility Description Document'' (BSC 2005 [DIRS 173737], p. 3-8). A description of the changes is as follows: (1) Update the supporting calculations for the various Category 1 and 2 event sequences as identified in the ''Categorization of Event Sequences for License Application'' (BSC 2005 [DIRS 171429], Section 7). (2) Update the criticality safety calculations for the DTF staging racks and the remediation pool to reflect the current design. This design calculation focuses on commercial spent nuclear fuel (SNF) assemblies, i.e., pressurized water reactor (PWR) and boiling water reactor (BWR) SNF. U.S. Department of Energy (DOE) Environmental Management (EM) owned SNF is evaluated in depth in the ''Canister Handling Facility Criticality Safety Calculations'' (BSC 2005 [DIRS 173284]) and is also applicable to DTF operations. Further, the design and safety analyses of the naval SNF canisters are the responsibility of the U.S. Department of the Navy (Naval Nuclear Propulsion Program) and will not be included in this document. Also, note that the results for the Monitored Geologic Repository (MGR) Site specific Cask (MSC) calculations are limited to the

  11. Hybrid reduced order modeling for assembly calculations

    International Nuclear Information System (INIS)

    Bang, Youngsuk; Abdel-Khalik, Hany S.; Jessee, Matthew A.; Mertyurek, Ugur

    2015-01-01

    Highlights: • Reducing computational cost in engineering calculations. • Reduced order modeling algorithm for multi-physics problem like assembly calculation. • Non-intrusive algorithm with random sampling. • Pattern recognition in the components with high sensitive and large variation. - Abstract: While the accuracy of assembly calculations has considerably improved due to the increase in computer power enabling more refined description of the phase space and use of more sophisticated numerical algorithms, the computational cost continues to increase which limits the full utilization of their effectiveness for routine engineering analysis. Reduced order modeling is a mathematical vehicle that scales down the dimensionality of large-scale numerical problems to enable their repeated executions on small computing environment, often available to end users. This is done by capturing the most dominant underlying relationships between the model's inputs and outputs. Previous works demonstrated the use of the reduced order modeling for a single physics code, such as a radiation transport calculation. This manuscript extends those works to coupled code systems as currently employed in assembly calculations. Numerical tests are conducted using realistic SCALE assembly models with resonance self-shielding, neutron transport, and nuclides transmutation/depletion models representing the components of the coupled code system.

  12. On the relativistic calculation of spontaneous emission

    International Nuclear Information System (INIS)

    Boudet, R.

    1993-01-01

    In a recent work, Barut and Salamin (1988) have derived a method for calculating the relativistic decay rates in atoms, in a formulation of quantum electrodynamics based upon the electron's self-energy. The decay rate appears as the imaginary part of a formula giving a complex energy shift, the real part of the formula being the Lamb shift. The presence of the the decay rate in the imaginary part of a formula, giving an energy in its real part, may appear a bit strange. A confirmation of the Barut and Alamin calculation, by means of a quite different point of view, would be useful. Therefore in this work the Einstein A coefficients are calculated, in all cases of degeneracies of the Dirac transition currents, by means of the energy balance method. This point of view is based on the balance between the energy released during the transitions of electrons from a higher state to a lower one, and the flux of the Poynting vector of the classical electromagnetic field, created by the electrons, through a sphere a large radius. The particularity of the present work lies in the direct calculation of the relativistic Dirac transition currents and the fact that the dipole and Pauli approximations are avoided. The quantum part of the relativistic calculation is based on the determination of the transition charge currents in the Darwin solutions of the Dirac equation. 13 refs

  13. Hybrid reduced order modeling for assembly calculations

    Energy Technology Data Exchange (ETDEWEB)

    Bang, Youngsuk, E-mail: ysbang00@fnctech.com [FNC Technology, Co. Ltd., Yongin-si (Korea, Republic of); Abdel-Khalik, Hany S., E-mail: abdelkhalik@purdue.edu [Purdue University, West Lafayette, IN (United States); Jessee, Matthew A., E-mail: jesseema@ornl.gov [Oak Ridge National Laboratory, Oak Ridge, TN (United States); Mertyurek, Ugur, E-mail: mertyurek@ornl.gov [Oak Ridge National Laboratory, Oak Ridge, TN (United States)

    2015-12-15

    Highlights: • Reducing computational cost in engineering calculations. • Reduced order modeling algorithm for multi-physics problem like assembly calculation. • Non-intrusive algorithm with random sampling. • Pattern recognition in the components with high sensitive and large variation. - Abstract: While the accuracy of assembly calculations has considerably improved due to the increase in computer power enabling more refined description of the phase space and use of more sophisticated numerical algorithms, the computational cost continues to increase which limits the full utilization of their effectiveness for routine engineering analysis. Reduced order modeling is a mathematical vehicle that scales down the dimensionality of large-scale numerical problems to enable their repeated executions on small computing environment, often available to end users. This is done by capturing the most dominant underlying relationships between the model's inputs and outputs. Previous works demonstrated the use of the reduced order modeling for a single physics code, such as a radiation transport calculation. This manuscript extends those works to coupled code systems as currently employed in assembly calculations. Numerical tests are conducted using realistic SCALE assembly models with resonance self-shielding, neutron transport, and nuclides transmutation/depletion models representing the components of the coupled code system.

  14. A quantitative calculation for software reliability evaluation

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Young-Jun; Lee, Jang-Soo [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2016-10-15

    To meet these regulatory requirements, the software used in the nuclear safety field has been ensured through the development, validation, safety analysis, and quality assurance activities throughout the entire process life cycle from the planning phase to the installation phase. A variety of activities, such as the quality assurance activities are also required to improve the quality of a software. However, there are limitations to ensure that the quality is improved enough. Therefore, the effort to calculate the reliability of the software continues for a quantitative evaluation instead of a qualitative evaluation. In this paper, we propose a quantitative calculation method for the software to be used for a specific operation of the digital controller in an NPP. After injecting random faults in the internal space of a developed controller and calculating the ability to detect the injected faults using diagnostic software, we can evaluate the software reliability of a digital controller in an NPP. We tried to calculate the software reliability of the controller in an NPP using a new method that differs from a traditional method. It calculates the fault detection coverage after injecting the faults into the software memory space rather than the activity through the life cycle process. We attempt differentiation by creating a new definition of the fault, imitating the software fault using the hardware, and giving a consideration and weights for injection faults.

  15. Good Practices in Free-energy Calculations

    Science.gov (United States)

    Pohorille, Andrew; Jarzynski, Christopher; Chipot, Christopher

    2013-01-01

    As access to computational resources continues to increase, free-energy calculations have emerged as a powerful tool that can play a predictive role in drug design. Yet, in a number of instances, the reliability of these calculations can be improved significantly if a number of precepts, or good practices are followed. For the most part, the theory upon which these good practices rely has been known for many years, but often overlooked, or simply ignored. In other cases, the theoretical developments are too recent for their potential to be fully grasped and merged into popular platforms for the computation of free-energy differences. The current best practices for carrying out free-energy calculations will be reviewed demonstrating that, at little to no additional cost, free-energy estimates could be markedly improved and bounded by meaningful error estimates. In energy perturbation and nonequilibrium work methods, monitoring the probability distributions that underlie the transformation between the states of interest, performing the calculation bidirectionally, stratifying the reaction pathway and choosing the most appropriate paradigms and algorithms for transforming between states offer significant gains in both accuracy and precision. In thermodynamic integration and probability distribution (histogramming) methods, properly designed adaptive techniques yield nearly uniform sampling of the relevant degrees of freedom and, by doing so, could markedly improve efficiency and accuracy of free energy calculations without incurring any additional computational expense.

  16. Graphical comparison of calculated internal conversion coefficients

    International Nuclear Information System (INIS)

    Ewbank, W.B.

    1980-11-01

    Calculated values of the coefficients of internal conversion of gamma rays in the K shell and L 1 , L 2 , L 3 subshells from published tabulations by Band and Trzhaskovskaya and by Roesel et al. at Data Nucl. Data Tables, 21, 92-514(1978) are compared with values obtained by computer interpolation among tabulated values of Hager and Seltzer Nucl. Data, A4, 1-235(1968). In some cases, agreement among the three calculations is remarkably good, and differences are generally less than 5%. In a few cases, there are differences as large as 20 to 50%, corresponding to the threshold effect described by Roesel et al. The Z-dependent resonance minimum described by Roesel et al. is also observed in the comparison of E1-E4 conversion in the L 1 subshell. In several cases (notably M1-M4 conversion in the K shell and L 1 subshell), the Band and Roesel calculations show dramatically different dependence on gamma energy and atomic number. For Z = 100, the Band calculation for E4 conversion in the L 3 subshell shows irregular behavior at energies below the K-shell binding energy. A few high-quality measurements of internal conversion coefficients (+-5%) would help greatly to establish a basis for choice among the theoretical calculations. 32 figures

  17. Adjoint spectrum calculation in fuel heterogeneous cells

    International Nuclear Information System (INIS)

    Suster, Luis Carlos

    1998-01-01

    In most codes for cells calculation, the multigroup cross sections are generated taking into consideration the conservation of the reaction rates in the forward spectrum. However, for certain uses of the perturbation theory it's necessary to use the average of the parameters for energy macrogroups over the forward and the adjoint spectra. In this thesis the adjoint spectrum was calculated from the adjoint neutron balance equations, that were obtained for a heterogeneous unit cell. The collision probabilities method was used to obtain these equations. In order optimize the computational run-time, the Gaussian quadrature method was used in the calculation of the neutron balance equations, forward and adjoint. This method of integration was also used for the Doppler broadening functions calculation, necessary for obtaining the energy dependent cross sections. In order to calculate the reaction rates and the average cross sections, using both the forward and the adjoint neutron spectra, the most important resonances of the U 238 were considered. The results obtained with the method show significant differences for the different cross sections weighting schemes. (author)

  18. Effective action calculation in lattice QCD

    International Nuclear Information System (INIS)

    Hoek, J.

    1983-01-01

    A method (called the effective action method) devised to make analytic calculations in Quantum Chromodynamics in the region of strong coupling is presented. First, the author deals with developing the calculation of a strong coupling expansion of the generating functional for gauge systems on a lattice with arbitrary sources. An accompanying manual describes the implementation of this calculation on a computer. The next step consists of substituting the expressions for the one-link free energies for a specific gauge group in the result of the previous calculation. This process of substitution, together with the replacement of the sources by a bilinear combination of fermion fields, is described for the group SU(3). More details on the implementation of the substitution scheme on a computer can be found in the accompanying manual. From the effective action thus obtained in terms of meson fields and baryon fields the Green functions of the theory can be derived. As an illustrative application the effective potential determining the vacuum expectation value of the meson field is calculated. (Auth.)

  19. Georgia fishery study: implications for dose calculations

    International Nuclear Information System (INIS)

    Turcotte, M.D.S.

    1983-01-01

    Fish consumption will contribute a major portion of the estimated individual and population doses from L-Reactor liquid releases and Cs-137 remobilization in Steel Creek. It is therefore important that the values for fish consumption used in dose calculations be as realistic as possible. Since publication of the L-Reactor Environmental Information Document (EID), data have become available on sport fishing in the Savannah River. These data provide SRP with site-specific sport fish harvest and consumption values for use in dose calculations. The Georgia fishery data support the total population fish consumption and calculated dose reported in the EID. The data indicate, however, that both the EID average and maximum individual fish consumption have been underestimated, although each to a different degree. The average fish consumption value used in the EID is approximately 3% below the lower limit of the fish consumption range calculated using the Georgia data. A fish consumption value of 11.3 kg/yr should be used to recalculate dose to the average individual from L-Reactor restart. Maximum fish consumption in the EID has been underestimated by approximately 60%, and doses to the maximum individual should also be recalculated. Future dose calculations should utilize an average fish consumption value of 11.3 kg/yr, and a maximum fish consumption value of 34 kg/yr

  20. Reactor perturbation calculations by Monte Carlo methods

    International Nuclear Information System (INIS)

    Gubbins, M.E.

    1965-09-01

    Whilst Monte Carlo methods are useful for reactor calculations involving complicated geometry, it is difficult to apply them to the calculation of perturbation worths because of the large amount of computing time needed to obtain good accuracy. Various ways of overcoming these difficulties are investigated in this report, with the problem of estimating absorbing control rod worths particularly in mind. As a basis for discussion a method of carrying out multigroup reactor calculations by Monte Carlo methods is described. Two methods of estimating a perturbation worth directly, without differencing two quantities of like magnitude, are examined closely but are passed over in favour of a third method based on a correlation technique. This correlation method is described, and demonstrated by a limited range of calculations for absorbing control rods in a fast reactor. In these calculations control rod worths of between 1% and 7% in reactivity are estimated to an accuracy better than 10% (3 standard errors) in about one hour's computing time on the English Electric KDF.9 digital computer. (author)

  1. Application of backtracking algorithm to depletion calculations

    International Nuclear Information System (INIS)

    Wu Mingyu; Wang Shixi; Yang Yong; Zhang Qiang; Yang Jiayin

    2013-01-01

    Based on the theory of linear chain method for analytical depletion calculations, the burnup matrix is decoupled by the divide and conquer strategy and the linear chain with Markov characteristic is formed. The density, activity and decay heat of every nuclide in the chain then can be calculated by analytical solutions. Every possible reaction path of the nuclide must be considered during the linear chain establishment process. To confirm the calculation precision and efficiency, the algorithm which can cover all the reaction paths and search the paths automatically according to the problem description and precision restrictions should be found. Through analysis and comparison of several kinds of searching algorithms, the backtracking algorithm was selected to establish and calculate the linear chains in searching process using depth first search (DFS) method, forming an algorithm which can solve the depletion problem adaptively and with high fidelity. The complexity of the solution space and time was analyzed by taking into account depletion process and the characteristics of the backtracking algorithm. The newly developed depletion program was coupled with Monte Carlo program MCMG-Ⅱ to calculate the benchmark burnup problem of the first core of China Experimental Fast Reactor (CEFR) and the preliminary verification and validation of the program were performed. (authors)

  2. Sandia Strehl Calculator Version 1.0

    Energy Technology Data Exchange (ETDEWEB)

    2017-12-05

    The Sandia Strehl Calculator is designed to calculate the Gibson and Lanni point spread function (PSF), Strehl ratio, and ensquared energy, allowing non-design immersion, coverslip, and sample layers. It also uses Abbe number calculations to determine the refractive index at specific wavelengths when given the refractive index at a different wavelength and the dispersion. The primary application of Sandia Strehl Calculator is to determine the theoretical impacts of using an optical microscope beyond its normal design parameters. Examples of non-design microscope usage include: a) using coverslips of non-design material b) coverslips of different thicknesses c) imaging deep into an aqueous sample with an immersion objective d) imaging a sample at 37 degrees. All of these changes can affect the imaging quality, sometimes profoundly, but are at the same time non-design conditions employed not infrequently. Rather than having to experimentally determine whether the changes will result in unacceptable image quality, Sandia Strehl Calculator uses existing optical theory to determine the approximate effect of the change, saving the need to perform experiments.

  3. Practical applications of internal dose calculations

    International Nuclear Information System (INIS)

    Carbaugh, E.H.

    1994-06-01

    Accurate estimates of intake magnitude and internal dose are the goal for any assessment of an actual intake of radioactivity. When only one datum is available on which to base estimates, the choices for internal dose assessment become straight-forward: apply the appropriate retention or excretion function, calculate the intake, and calculate the dose. The difficulty comes when multiple data and different types of data become available. Then practical decisions must be made on how to interpret conflicting data, or how to adjust the assumptions and techniques underlying internal dose assessments to give results consistent with the data. This article describes nine types of adjustments which can be incorporated into calculations of intake and internal dose, and then offers several practical insights to dealing with some real-world internal dose puzzles

  4. Parallel scalability of Hartree-Fock calculations

    Science.gov (United States)

    Chow, Edmond; Liu, Xing; Smelyanskiy, Mikhail; Hammond, Jeff R.

    2015-03-01

    Quantum chemistry is increasingly performed using large cluster computers consisting of multiple interconnected nodes. For a fixed molecular problem, the efficiency of a calculation usually decreases as more nodes are used, due to the cost of communication between the nodes. This paper empirically investigates the parallel scalability of Hartree-Fock calculations. The construction of the Fock matrix and the density matrix calculation are analyzed separately. For the former, we use a parallelization of Fock matrix construction based on a static partitioning of work followed by a work stealing phase. For the latter, we use density matrix purification from the linear scaling methods literature, but without using sparsity. When using large numbers of nodes for moderately sized problems, density matrix computations are network-bandwidth bound, making purification methods potentially faster than eigendecomposition methods.

  5. Computation cluster for Monte Carlo calculations

    International Nuclear Information System (INIS)

    Petriska, M.; Vitazek, K.; Farkas, G.; Stacho, M.; Michalek, S.

    2010-01-01

    Two computation clusters based on Rocks Clusters 5.1 Linux distribution with Intel Core Duo and Intel Core Quad based computers were made at the Department of the Nuclear Physics and Technology. Clusters were used for Monte Carlo calculations, specifically for MCNP calculations applied in Nuclear reactor core simulations. Optimization for computation speed was made on hardware and software basis. Hardware cluster parameters, such as size of the memory, network speed, CPU speed, number of processors per computation, number of processors in one computer were tested for shortening the calculation time. For software optimization, different Fortran compilers, MPI implementations and CPU multi-core libraries were tested. Finally computer cluster was used in finding the weighting functions of neutron ex-core detectors of VVER-440. (authors)

  6. Further calculations for REBEKA-6 (ISP-14)

    International Nuclear Information System (INIS)

    Sweet, D.W.; Haste, T.J.

    1985-01-01

    Sensitivity of clad ballooning to the details of the thermal-hydraulics transient were studied using TRAC-PD2 to calculate thermal hydraulic conditions in the absence of clad ballooning. These provide boundary conditions for subsequent MABEL-2D analyses of clad deformation. Calculations predict a sharp clad temperature reduction when the bottom volume of the model quenches, followed by a further increase of almost 100 0 C, followed in turn by a steady temperature reduction. Timing and magnitude of the initial temperature fall significantly influence clad deformation. Quenching in the lower meshes is in turn dependent on the core base clad temperature, and to investigate the importance of clad temperature near the base of the core, both TRAC calculations have been repeated with the start of the heat-up of the bottom volume delayed by 20s. MABEL-2 analyses complete the sensitivity studies. (UK)

  7. Sputtering calculations with the discrete ordinated method

    International Nuclear Information System (INIS)

    Hoffman, T.J.; Dodds, H.L. Jr.; Robinson, M.T.; Holmes, D.K.

    1977-01-01

    The purpose of this work is to investigate the applicability of the discrete ordinates (S/sub N/) method to light ion sputtering problems. In particular, the neutral particle discrete ordinates computer code, ANISN, was used to calculate sputtering yields. No modifications to this code were necessary to treat charged particle transport. However, a cross section processing code was written for the generation of multigroup cross sections; these cross sections include a modification to the total macroscopic cross section to account for electronic interactions and small-scattering-angle elastic interactions. The discrete ordinates approach enables calculation of the sputtering yield as functions of incident energy and angle and of many related quantities such as ion reflection coefficients, angular and energy distributions of sputtering particles, the behavior of beams penetrating thin foils, etc. The results of several sputtering problems as calculated with ANISN are presented

  8. Dose calculations for severe LWR accident scenarios

    International Nuclear Information System (INIS)

    Margulies, T.S.; Martin, J.A. Jr.

    1984-05-01

    This report presents a set of precalculated doses based on a set of postulated accident releases and intended for use in emergency planning and emergency response. Doses were calculated for the PWR (Pressurized Water Reactor) accident categories of the Reactor Safety Study (WASH-1400) using the CRAC (Calculations of Reactor Accident Consequences) code. Whole body and thyroid doses are presented for a selected set of weather cases. For each weather case these calculations were performed for various times and distances including three different dose pathways - cloud (plume) shine, ground shine and inhalation. During an emergency this information can be useful since it is immediately available for projecting offsite radiological doses based on reactor accident sequence information in the absence of plant measurements of emission rates (source terms). It can be used for emergency drill scenario development as well

  9. Efficient sound barrier calculations with the BEM

    DEFF Research Database (Denmark)

    Juhl, Peter Møller; Cutanda Henriquez, Vicente

    2018-01-01

    The Boundary Element Method has been used for calculating the effect of introducing sound barriers for some decades. The method has also been used for optimizing the shape of the barrier and in some cases the effects of introducing sound absorption. However, numerical calculations are still quite...... time consuming and inconvenient to use, which is limiting their use for many practical problems. Moreover, measurements are mostly taken in one-third or full octave bands opposed to the numerical computations at specific frequencies, which then has to be conducted using a fine density in frequencies....... This paper addresses some of the challenges and possible solutions for developing BEM into a more efficient tool for sound barrier calculations....

  10. A Novel Hybrid Similarity Calculation Model

    Directory of Open Access Journals (Sweden)

    Xiaoping Fan

    2017-01-01

    Full Text Available This paper addresses the problems of similarity calculation in the traditional recommendation algorithms of nearest neighbor collaborative filtering, especially the failure in describing dynamic user preference. Proceeding from the perspective of solving the problem of user interest drift, a new hybrid similarity calculation model is proposed in this paper. This model consists of two parts, on the one hand the model uses the function fitting to describe users’ rating behaviors and their rating preferences, and on the other hand it employs the Random Forest algorithm to take user attribute features into account. Furthermore, the paper combines the two parts to build a new hybrid similarity calculation model for user recommendation. Experimental results show that, for data sets of different size, the model’s prediction precision is higher than the traditional recommendation algorithms.

  11. Dose calculations for intakes of ore dust

    International Nuclear Information System (INIS)

    O'Brien, R.S.

    1998-08-01

    This report describes a methodology for calculating the committed effective dose for mixtures of radionuclides, such as those which occur in natural radioactive ores and dusts. The formulae are derived from first principles, with the use of reasonable assumptions concerning the nature and behaviour of the radionuclide mixtures. The calculations are complicated because these 'ores' contain a range of particle sizes, have different degrees of solubility in blood and other body fluids, and also have different biokinetic clearance characteristics from the organs and tissues in the body. The naturally occurring radionuclides also tend to occur in series, i.e. one is produced by the radioactive decay of another 'parent' radionuclide. The formulae derived here can be used, in conjunction with a model such as LUDEP, for calculating total dose resulting from inhalation and/or ingestion of a mixture of radionuclides, and also for deriving annual limits on intake and derived air concentrations for these mixtures

  12. Computation cluster for Monte Carlo calculations

    Energy Technology Data Exchange (ETDEWEB)

    Petriska, M.; Vitazek, K.; Farkas, G.; Stacho, M.; Michalek, S. [Dep. Of Nuclear Physics and Technology, Faculty of Electrical Engineering and Information, Technology, Slovak Technical University, Ilkovicova 3, 81219 Bratislava (Slovakia)

    2010-07-01

    Two computation clusters based on Rocks Clusters 5.1 Linux distribution with Intel Core Duo and Intel Core Quad based computers were made at the Department of the Nuclear Physics and Technology. Clusters were used for Monte Carlo calculations, specifically for MCNP calculations applied in Nuclear reactor core simulations. Optimization for computation speed was made on hardware and software basis. Hardware cluster parameters, such as size of the memory, network speed, CPU speed, number of processors per computation, number of processors in one computer were tested for shortening the calculation time. For software optimization, different Fortran compilers, MPI implementations and CPU multi-core libraries were tested. Finally computer cluster was used in finding the weighting functions of neutron ex-core detectors of VVER-440. (authors)

  13. Method for consequence calculations for severe accidents

    International Nuclear Information System (INIS)

    Nielsen, F.; Thykier-Nielsn, S.

    1987-03-01

    This report was commissioned by the Swedish State Power Board. The report contains a calculation of radiation doses in the surroundings caused by a theoretical core meltdown accident at Forsmark reactor No 3. The assumption used for the calculations were a 0.06% release of iodine and cesium corresponding to a 0.1% release through the FILTRA plant at Barsebaeck. The calculations were made by means of the PLUCON4 code. Meteorological data for two years from the Forsmark meteorological tower were analysed to find representative weather situations. As typical weather pasquill D was chosen with wind speed 5 m/s, and as extreme weather, Pasquill F with wind speed 2 m/s. 23 tabs., 36 ills., 21 refs. (author)

  14. Method for consequence calculations for servere accidents

    International Nuclear Information System (INIS)

    Nielsen, F.

    1987-01-01

    With the exception of the part about collective doses, this report was commissioned by the Swedish State Power Board. The part about collective doses was commissioned by the Swedish National Institute of Radiation Protection. The report contains a calculation of radiation doses in the sursurroundings caused by a theoretical core meltdown accident at one of the Barsebaeck reactors with filtered venting through the FILTRA plant. The calculations were made by means of the PLUCON4 code. The assumption used for the calculations were givon by the Swedish National Institute of Radiation Protection as follows: Pasquill D with wind speed 3 m/s and a mixing layer at 300 m height. Elevation of the release: 100 m with no energy release. The release starts 12 hours after shut-down and its duration is one hour. The release contains 100% of the noble gasses and 0,1% of all other isotopes in a 1800 MW t -reactor. (author)

  15. Method for consequence calculations for severe accidents

    International Nuclear Information System (INIS)

    Nielsen, F.

    1988-07-01

    This report was commissioned by the Swedish State Power Board. The report contains a calculation of radiation doses in the surroundings caused by a theoretical core meltdown accident at Forsmark reactor No 3. The accident sequence chosen for the calculating was a release caused by total power failure. The calculations were made by means of the PLUCON4 code. Meteorological data for two years from the Forsmark meteorological tower were analysed to find representative weather situations. As typical weather, Pasquill D was chosen with a wind speed of 5 m/s, and as extreme weather, Pasquill F with a wind speed of 2 m/s. 23 tabs., 37 ills., 20 refs. (author)

  16. Automated one-loop calculations with GOSAM

    International Nuclear Information System (INIS)

    Cullen, Gavin; Greiner, Nicolas; Heinrich, Gudrun; Reiter, Thomas; Luisoni, Gionata

    2011-11-01

    We present the program package GoSam which is designed for the automated calculation of one-loop amplitudes for multi-particle processes in renormalisable quantum field theories. The amplitudes, which are generated in terms of Feynman diagrams, can be reduced using either D-dimensional integrand-level decomposition or tensor reduction. GoSam can be used to calculate one-loop QCD and/or electroweak corrections to Standard Model processes and offers the flexibility to link model files for theories Beyond the Standard Model. A standard interface to programs calculating real radiation is also implemented. We demonstrate the flexibility of the program by presenting examples of processes with up to six external legs attached to the loop. (orig.)

  17. Automated one-loop calculations with GOSAM

    Energy Technology Data Exchange (ETDEWEB)

    Cullen, Gavin [Edinburgh Univ. (United Kingdom). School of Physics and Astronomy; Deutsches Elektronen-Synchrotron, Zeuthen [DESY; Germany; Greiner, Nicolas [Illinois Univ., Urbana-Champaign, IL (United States). Dept. of Physics; Max-Planck-Institut fuer Physik, Muenchen (Germany); Heinrich, Gudrun; Reiter, Thomas [Max-Planck-Institut fuer Physik, Muenchen (Germany); Luisoni, Gionata [Durham Univ. (United Kingdom). Inst. for Particle Physics Phenomenology; Mastrolia, Pierpaolo [Max-Planck-Institut fuer Physik, Muenchen (Germany); Padua Univ. (Italy). Dipt. di Fisica; Ossola, Giovanni [New York City Univ., NY (United States). New York City College of Technology; New York City Univ., NY (United States). The Graduate School and University Center; Tramontano, Francesco [European Organization for Nuclear Research (CERN), Geneva (Switzerland)

    2011-11-15

    We present the program package GoSam which is designed for the automated calculation of one-loop amplitudes for multi-particle processes in renormalisable quantum field theories. The amplitudes, which are generated in terms of Feynman diagrams, can be reduced using either D-dimensional integrand-level decomposition or tensor reduction. GoSam can be used to calculate one-loop QCD and/or electroweak corrections to Standard Model processes and offers the flexibility to link model files for theories Beyond the Standard Model. A standard interface to programs calculating real radiation is also implemented. We demonstrate the flexibility of the program by presenting examples of processes with up to six external legs attached to the loop. (orig.)

  18. Statistical calculation of hot channel factors

    International Nuclear Information System (INIS)

    Farhadi, K.

    2007-01-01

    It is a conventional practice in the design of nuclear reactors to introduce hot channel factors to allow for spatial variations of power generation and flow distribution. Consequently, it is not enough to be able to calculate the nominal temperature distributions of fuel element, cladding, coolant, and central fuel. Indeed, one must be able to calculate the probability that the imposed temperature or heat flux limits in the entire core is not exceeded. In this paper, statistical methods are used to calculate hot channel factors for a particular case of a heterogeneous, Material Testing Reactor (MTR) and compare the results obtained from different statistical methods. It is shown that among the statistical methods available, the semi-statistical method is the most reliable one

  19. Calculating seismic of slabs ITA NNP Garona

    International Nuclear Information System (INIS)

    Ezeberry, J. I.; Guerrero, A.; Gamarra, J.; Beltran, F.

    2014-01-01

    This article describes the methodology that Idom has employed to perform the seismic evaluation of slabs within the ITA project of the NPP Santa Maria de Garona. Seismic calculations that have been conducted include consideration of the effects of the interaction of soil structure as well as the possible take-off containers with respect to slab during the earthquake. Therefore, the main contribution of the work is the study of the coupling of rolling containers with the flexibility of the whole ground-slab For calculations has been used ABAQUS/Explicit program, allowing to solve effectively the nonlinearities listed above using explicit integration algorithms over time. The results of the calculations reflect the importance of jointly analyse the seismic responses of slab and containers. (Author)

  20. Daylight calculations using constant luminance curves

    Energy Technology Data Exchange (ETDEWEB)

    Betman, E. [CRICYT, Mendoza (Argentina). Laboratorio de Ambiente Humano y Vivienda

    2005-02-01

    This paper presents a simple method to manually estimate daylight availability and to make daylight calculations using constant luminance curves calculated with local illuminance and irradiance data and the all-weather model for sky luminance distribution developed in the Atmospheric Science Research Center of the University of New York (ARSC) by Richard Perez et al. Work with constant luminance curves has the advantage that daylight calculations include the problem's directionality and preserve the information of the luminous climate of the place. This permits accurate knowledge of the resource and a strong basis to establish conclusions concerning topics related to the energy efficiency and comfort in buildings. The characteristics of the proposed method are compared with the method that uses the daylight factor. (author)