Fast axisymmetric stability calculations using variational techniques
Haney, S.W., Pearlstein, L.D.; Bulmer, R.H.
1991-01-01
A procedure for treating the axisymmetric (n = 0) stability of diverted plasmas in the presence of arbitrary, but toroidally symmetric, structures and active feedback circuits has been developed and implemented as a module in the TEQ free-boundary equilibrium code. This procedure is based on a variational solution of the ideal MHD normal mode equations. Inertia is ordered small but provides a constraint to allow the calculation of the poloidal and toroidal components of the plasma displacement. Feedback based on flux loop measurements is handled by introducing an adjoint system into the variational principle. Approximately 200 trial functions for the radial component of the plasma displacement and 200 magnetic surfaces are employed to obtain highly accurate estimates of the passive growth rate and the non-rigid eigenfunction. Nevertheless, the method is extremely fast: typically 10-20 sec of Cray 2 CPU time are required to analyze a realistic tokamak configuration. This speed, along with the direct coupling to the MHD equilibrium solver, allows interactive investigations of tokamak axisymmetric stability. Benchmarks with TSC and GATO are presented along with parameter scans for ITER and BPX. The results emphasize the importance of considering non-rigid mode effects which for ITER, yield higher nominal growth rates (non-rigid: 45 Hz, rigid: 25 Hz) and atypical internal inductance dependence (smaller l i more unstable)
A variational calculation for the charmonium
Portilho, O.; Shokranian, Z.M.O.
1984-01-01
The non-relativistic approximation for the cc sub(-) system is considered in order to study the J/PSI family spectrum and some other properties of these resonances such as hadronic, leptonic, and electric dipole transition widths. The potential used is phenomenological, with a spin dependent part, of the types square root and linear. The Schrodinger equation is solved with the variational method where the configuration space is spanned by a set of harmonic oscillator wave functions. (Author) [pt
Error estimation for variational nodal calculations
Zhang, H.; Lewis, E.E.
1998-01-01
Adaptive grid methods are widely employed in finite element solutions to both solid and fluid mechanics problems. Either the size of the element is reduced (h refinement) or the order of the trial function is increased (p refinement) locally to improve the accuracy of the solution without a commensurate increase in computational effort. Success of these methods requires effective local error estimates to determine those parts of the problem domain where the solution should be refined. Adaptive methods have recently been applied to the spatial variables of the discrete ordinates equations. As a first step in the development of adaptive methods that are compatible with the variational nodal method, the authors examine error estimates for use in conjunction with spatial variables. The variational nodal method lends itself well to p refinement because the space-angle trial functions are hierarchical. Here they examine an error estimator for use with spatial p refinement for the diffusion approximation. Eventually, angular refinement will also be considered using spherical harmonics approximations
Variational calculation for the ground state of 12C
Consoni, L.H.A.; Coelho, H.T.; Das, T.K.
1983-01-01
A variational calculation is done for the ground state of a 3α-particle system. Two simple trial wavefunctions are used and results are compared with an exact calculation done by the Hyperspherical Harmonic method. A modifed Ali-Bodmer potential for the α-α interaction is considered for all calculations. It is found that these simple wave functions can be very useful for phenomenological calculations. (Author) [pt
Schwinger variational calculation of ionization of hydrogen atoms for ...
Schwinger variational calculation of ionization of hydrogen atoms for large momentum transfers. K CHAKRABARTI. Department of Mathematics, Scottish Church College, 1 & 3 Urquhart Square,. Kolkata 700 006, India. MS received 7 July 2001; revised 10 October 2001. Abstract. Schwinger variational principle is used here ...
Variational Variance Reduction for Monte Carlo Criticality Calculations
Densmore, Jeffery D.; Larsen, Edward W.
2001-01-01
A new variational variance reduction (VVR) method for Monte Carlo criticality calculations was developed. This method employs (a) a variational functional that is more accurate than the standard direct functional, (b) a representation of the deterministically obtained adjoint flux that is especially accurate for optically thick problems with high scattering ratios, and (c) estimates of the forward flux obtained by Monte Carlo. The VVR method requires no nonanalog Monte Carlo biasing, but it may be used in conjunction with Monte Carlo biasing schemes. Some results are presented from a class of criticality calculations involving alternating arrays of fuel and moderator regions
Use of the Local Variation Methods for Nuclear Design Calculations
Zhukov, A.I.
2006-01-01
A new problem-solving method for steady-state equations, which describe neutron diffusion, is presented. The method bases on a variation principal for steady-state diffusion equations and direct search the minimum of a corresponding functional. Benchmark problem calculation for power of fuel assemblies show ∼ 2% relative accuracy
Comparison of Schwinger and Kohn variational phase shift calculations
Callaway, I.
1980-01-01
Numerical calculations of the l = 0 phase shift for an attractive Yukawa potential are reported using Schwinger and Kohn (type) variational methods. Accurate values can be obtained from both procedures, but when the same basis set of short range functions is used, the Kohn procedure gives superior results. (orig.)
Continuum variational and diffusion quantum Monte Carlo calculations
Needs, R J; Towler, M D; Drummond, N D; Lopez RIos, P
2010-01-01
This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wavefunctions and are capable of achieving very high accuracy. The algorithms are intrinsically parallel and well suited to implementation on petascale computers, and the computational cost scales as a polynomial in the number of particles. A guide to the systems and topics which have been investigated using these methods is given. The bulk of the article is devoted to an overview of the basic quantum Monte Carlo methods, the forms and optimization of wavefunctions, performing calculations under periodic boundary conditions, using pseudopotentials, excited-state calculations, sources of calculational inaccuracy, and calculating energy differences and forces. (topical review)
A constrained variational calculation for beta-stable matter
Howes, C.; Bishop, R.F.; Irvine, J.M
1978-01-01
A method of lowest-order constrained variation previously applied by the authors to asymmetric nuclear matter is extended to include electrons and muons making the nucleon fluid electrically neutral and stable against beta decay. The equilibrium composition of a nucleon fluid is calculated as a function of baryon number density and an equation of state for beta-stable matter is deduced for the Reid soft-core interaction. (author)
Variationally Optimized Free-Energy Flooding for Rate Calculation
McCarty, James; Valsson, Omar; Tiwary, Pratyush; Parrinello, Michele
2015-08-01
We propose a new method to obtain kinetic properties of infrequent events from molecular dynamics simulation. The procedure employs a recently introduced variational approach [Valsson and Parrinello, Phys. Rev. Lett. 113, 090601 (2014)] to construct a bias potential as a function of several collective variables that is designed to flood the associated free energy surface up to a predefined level. The resulting bias potential effectively accelerates transitions between metastable free energy minima while ensuring bias-free transition states, thus allowing accurate kinetic rates to be obtained. We test the method on a few illustrative systems for which we obtain an order of magnitude improvement in efficiency relative to previous approaches and several orders of magnitude relative to unbiased molecular dynamics. We expect an even larger improvement in more complex systems. This and the ability of the variational approach to deal efficiently with a large number of collective variables will greatly enhance the scope of these calculations. This work is a vindication of the potential that the variational principle has if applied in innovative ways.
An integral nodal variational method for multigroup criticality calculations
Lewis, E.E.; Tsoulfanidis, N.
2003-01-01
An integral formulation of the variational nodal method is presented and applied to a series of benchmark critically problems. The method combines an integral transport treatment of the even-parity flux within the spatial node with an odd-parity spherical harmonics expansion of the Lagrange multipliers at the node interfaces. The response matrices that result from this formulation are compatible with those in the VARIANT code at Argonne National Laboratory. Either homogeneous or heterogeneous nodes may be employed. In general, for calculations requiring higher-order angular approximations, the integral method yields solutions with comparable accuracy while requiring substantially less CPU time and memory than the standard spherical harmonics expansion using the same spatial approximations. (author)
Hamiltonian lattice field theory: Computer calculations using variational methods
Zako, R.L.
1991-01-01
I develop a variational method for systematic numerical computation of physical quantities -- bound state energies and scattering amplitudes -- in quantum field theory. An infinite-volume, continuum theory is approximated by a theory on a finite spatial lattice, which is amenable to numerical computation. I present an algorithm for computing approximate energy eigenvalues and eigenstates in the lattice theory and for bounding the resulting errors. I also show how to select basis states and choose variational parameters in order to minimize errors. The algorithm is based on the Rayleigh-Ritz principle and Kato's generalizations of Temple's formula. The algorithm could be adapted to systems such as atoms and molecules. I show how to compute Green's functions from energy eigenvalues and eigenstates in the lattice theory, and relate these to physical (renormalized) coupling constants, bound state energies and Green's functions. Thus one can compute approximate physical quantities in a lattice theory that approximates a quantum field theory with specified physical coupling constants. I discuss the errors in both approximations. In principle, the errors can be made arbitrarily small by increasing the size of the lattice, decreasing the lattice spacing and computing sufficiently long. Unfortunately, I do not understand the infinite-volume and continuum limits well enough to quantify errors due to the lattice approximation. Thus the method is currently incomplete. I apply the method to real scalar field theories using a Fock basis of free particle states. All needed quantities can be calculated efficiently with this basis. The generalization to more complicated theories is straightforward. I describe a computer implementation of the method and present numerical results for simple quantum mechanical systems
Hamiltonian lattice field theory: Computer calculations using variational methods
Zako, R.L.
1991-01-01
A variational method is developed for systematic numerical computation of physical quantities-bound state energies and scattering amplitudes-in quantum field theory. An infinite-volume, continuum theory is approximated by a theory on a finite spatial lattice, which is amenable to numerical computation. An algorithm is presented for computing approximate energy eigenvalues and eigenstates in the lattice theory and for bounding the resulting errors. It is shown how to select basis states and choose variational parameters in order to minimize errors. The algorithm is based on the Rayleigh-Ritz principle and Kato's generalizations of Temple's formula. The algorithm could be adapted to systems such as atoms and molecules. It is shown how to compute Green's functions from energy eigenvalues and eigenstates in the lattice theory, and relate these to physical (renormalized) coupling constants, bound state energies and Green's functions. Thus one can compute approximate physical quantities in a lattice theory that approximates a quantum field theory with specified physical coupling constants. The author discusses the errors in both approximations. In principle, the errors can be made arbitrarily small by increasing the size of the lattice, decreasing the lattice spacing and computing sufficiently long. Unfortunately, the author does not understand the infinite-volume and continuum limits well enough to quantify errors due to the lattice approximation. Thus the method is currently incomplete. The method is applied to real scalar field theories using a Fock basis of free particle states. All needed quantities can be calculated efficiently with this basis. The generalization to more complicated theories is straightforward. The author describes a computer implementation of the method and present numerical results for simple quantum mechanical systems
Quantum Monte Carlo diagonalization method as a variational calculation
Mizusaki, Takahiro; Otsuka, Takaharu; Honma, Michio.
1997-01-01
A stochastic method for performing large-scale shell model calculations is presented, which utilizes the auxiliary field Monte Carlo technique and diagonalization method. This method overcomes the limitation of the conventional shell model diagonalization and can extremely widen the feasibility of shell model calculations with realistic interactions for spectroscopic study of nuclear structure. (author)
Variational Approach to Enhanced Sampling and Free Energy Calculations
Valsson, Omar; Parrinello, Michele
2014-08-01
The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo simulations, to explore complex free energy landscapes is severely hampered by the presence of kinetic bottlenecks. A large number of solutions have been proposed to alleviate this problem. Many are based on the introduction of a bias potential which is a function of a small number of collective variables. However constructing such a bias is not simple. Here we introduce a functional of the bias potential and an associated variational principle. The bias that minimizes the functional relates in a simple way to the free energy surface. This variational principle can be turned into a practical, efficient, and flexible sampling method. A number of numerical examples are presented which include the determination of a three-dimensional free energy surface. We argue that, beside being numerically advantageous, our variational approach provides a convenient and novel standpoint for looking at the sampling problem.
Lino, A.T.; Takahashi, E.K.; Leite, J.R.; Ferraz, A.C.
1988-01-01
The band structure of metallic sodium is calculated, using for the first time the self-consistent field variational cellular method. In order to implement the self-consistency in the variational cellular theory, the crystal electronic charge density was calculated within the muffin-tin approximation. The comparison between our results and those derived from other calculations leads to the conclusion that the proposed self-consistent version of the variational cellular method is fast and accurate. (author) [pt
Variational calculations in the gluon sector of the lattice QCD
Patkos, A.; Deak, F.
1981-01-01
The partition function of d dimensional systems is estimated with the help of a variational Ansatz in terms of quasi-(d - 1)-dimensional systems. The internal energy and the string tension derived in this framework agree reasonably with the Monte Carlo data. (orig.)
Variational Monte Carlo calculations of few-body nuclei
Wiringa, R.B.
1986-01-01
The variational Monte Carlo method is described. Results for the binding energies, density distributions, momentum distributions, and static longitudinal structure functions of the 3 H, 3 He, and 4 He ground states, and for the energies of the low-lying scattering states in 4 He are presented. 25 refs., 3 figs
Variational Monte Carlo calculations of few-body nuclei
Wiringa, R.B.
1986-01-01
The variational Monte Carlo method is described. Results for the binding energies, density distributions, momentum distributions, and static longitudinal structure functions of the /sup 3/H, /sup 3/He, and /sup 4/He ground states, and for the energies of the low-lying scattering states in /sup 4/He are presented. 25 refs., 3 figs.
On the use of quartic force fields in variational calculations
Fortenberry, Ryan C.; Huang, Xinchuan; Yachmenev, Andrey; Thiel, Walter; Lee, Timothy J.
2013-06-01
Quartic force fields (QFFs) have been shown to be one of the most effective ways to efficiently compute vibrational frequencies for small molecules. In this letter we discuss how the simple-internal or bond-length bond-angle (BLBA) coordinates can be transformed into Morse-cosine (-sine) coordinates which produce potential energy surfaces from QFFs that possess proper limiting behavior and can describe the vibrational (or rovibrational) energy levels of an arbitrary molecular system to 5 cm-1 or better compared to experiment. We investigate parameter scaling in the Morse coordinate, symmetry considerations, and examples of transformed QFFs making use of the MULTIMODE, TROVE, and VTET variational vibrational methods.
Large-scale atomic calculations using variational methods
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.
Large-scale atomic calculations using variational methods
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
A Variational Approach to Enhanced Sampling and Free Energy Calculations
Parrinello, Michele
2015-03-01
The presence of kinetic bottlenecks severely hampers the ability of widely used sampling methods like molecular dynamics or Monte Carlo to explore complex free energy landscapes. One of the most popular methods for addressing this problem is umbrella sampling which is based on the addition of an external bias which helps overcoming the kinetic barriers. The bias potential is usually taken to be a function of a restricted number of collective variables. However constructing the bias is not simple, especially when the number of collective variables increases. Here we introduce a functional of the bias which, when minimized, allows us to recover the free energy. We demonstrate the usefulness and the flexibility of this approach on a number of examples which include the determination of a six dimensional free energy surface. Besides the practical advantages, the existence of such a variational principle allows us to look at the enhanced sampling problem from a rather convenient vantage point.
Algebraic time-dependent variational approach to dynamical calculations
Shi, S.; Rabitz, H.
1988-01-01
A set of time-dependent basis states is obtained with a group of unitary transformations generated by a Lie algebra. Applying the time-dependent variational principle to the trial function subspace constructed from the linear combination of the time-dependent basis states gives rise to a set of ''classical'' equations of motion for the group parameters and the expansion coefficients from which the time evolution of the system state can be determined. The formulation is developed for a general Lie algebra as well as for the commonly encountered algebra containing homogeneous polynominal products of the coordinate Q and momentum P operators (or equivalently the boson creation a/sup dagger/ and annihilation a operators) of order 0, 1, and 2. Explicit expressions for the transition amplitudes are derived by virtue of the cannonical transformation properties of the unitary transformation. The applicability of the present formalism in a variety of problems is implied by two illustrative examples: (a) a parametric amplifier; (b) the collinear collision of an atom with a Morse oscillator
Swartjes F; ECO
2003-01-01
Twenty scenarios, differing with respect to land use, soil type and contaminant, formed the basis for calculating human exposure from soil contaminants with the use of models contributed by seven European countries (one model per country). Here, the human exposures to children and children
Variational Calculation for the Equation of State of Hot Asymmetric Nuclear Matter
Togashi, Hajime; Kanzawa, Hiroaki; Takano, Masatoshi
2010-01-01
We calculate the equation of state (EOS) of asymmetric nuclear matter at finite temperatures with the cluster variational method based on the realistic nuclear Hamiltonian composed of the AV18 and UIX nuclear potentials. The free energy is calculated with an extension of the variational method proposed by Schmidt and Pandharipande. The obtained thermodynamic quantities such as entropy, internal energy, pressure and chemical potential derived from the free energy are reasonable. It is also found that the present variational calculation is self-consistent. These thermodynamic quantities are essential ingredients in our project for constructing a new nuclear EOS applicable to supernova simulations.
Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory
Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.
1990-01-01
New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.
Ellison, C. Leland [PPPL; Finn, J. M. [LANL; Qin, H. [PPPL; Tang, William M. [PPPL
2014-10-01
Structure-preserving algorithms obtained via discrete variational principles exhibit strong promise for the calculation of guiding center test particle trajectories. The non-canonical Hamiltonian structure of the guiding center equations forms a novel and challenging context for geometric integration. To demonstrate the practical relevance of these methods, a prototypical variational midpoint algorithm is applied to an experimental magnetic equilibrium. The stability characteristics, conservation properties, and implementation requirements associated with the variational algorithms are addressed. Furthermore, computational run time is reduced for large numbers of particles by parallelizing the calculation on GPU hardware.
Datta, K.; Geijselaers, H. J. M.; Huetink, J.; Post, J.; Dinsdale, A.
2007-01-01
The mechanics and thermodynamics of strain induced martensitic transformation are coupled for a metastable alloy steel and implemented in FE models of forming processes. The basic formulations are based on a fifty year old treaty by Patel and Cohen. The variation in Gibbs energy due to local variation in strain, strain rate, temperature and state of stress of a forming part is calculated by FE codes. The local variation in Gibbs energy gives a probabilistic image of the potential sites for strain induced martensitic transformations
Milosevic, M.
1979-01-01
One-dimensional variational method for cylindrical configuration was applied for calculating group constants, together with effects of elastic slowing down, anisotropic elastic scattering, inelastic scattering, heterogeneous resonance absorption with the aim to include the presence of a number of different isotopes and effects of neutron leakage from the reactor core. Neutron flux shape P 3 and adjoint function are proposed in order to enable calculation of smaller size reactors and inclusion of heterogeneity effects by cell calculations. Microscopic multigroup constants were prepared based on the UKNDL data library. Analytical-numerical approach was applied for solving the equations of the P 3 approximation to obtain neutron flux moments and adjoint functions
Leiriao, Silvia; He, Xin; Christiansen, Lars
2009-01-01
Total water storage change in the subsurface is a key component of the global, regional and local water balances. It is partly responsible for temporal variations of the earth's gravity field in the micro-Gal (1 mu Gal = 10(-8) m s(-2)) range. Measurements of temporal gravity variations can thus...... be used to determine the water storage change in the hydrological system. A numerical method for the calculation of temporal gravity changes from the output of hydrological models is developed. Gravity changes due to incremental prismatic mass storage in the hydrological model cells are determined to give...
About efficient quasi-Newtonian schemes for variational calculations in nuclear structure
Puddu, G.
2009-01-01
The Broyden-Fletcher-Goldhaber-Shanno (BFGS) quasi-Newtonian scheme is known as the most efficient scheme for variational calculations of energies. This scheme is actually a member of a one-parameter family of variational methods, known as the Broyden β-family. In some applications to light nuclei using microscopically derived effective Hamiltonians starting from accurate nucleon-nucleon potentials, we actually found other members of the same family which have better performance than the BFGS method. We also extend the Broyden β -family of algorithms to a two-parameter family of rank-three updates which has even better performances. (orig.)
Nonperturbative calculations in the framework of variational perturbation theory in QCD
Solovtsova, O. P.
2017-07-01
We discuss applications of the method based on the variational perturbation theory to perform calculations down to the lowest energy scale. The variational series is different from the conventional perturbative expansion and can be used to go beyond the weak-coupling regime. We apply this method to investigate the Borel representation of the light Adler function constructed from the τ data and to determine the residual condensates. It is shown that within the method suggested the optimal values of these lower dimension condensates are close to zero.
Evaluation of dose calculation variations between manual 2D and 3D TPS for breast carcinoma
Goswami, Pradeep; Oinam, A.S.; Kumar, Anup; Sharma, S.C.; Rana, B.S.
2008-01-01
The anatomy of breast varies in a complex shape. These gross variations of anatomy of intact breast and mastectomy breast pose a definite dose inhomogeniety in the chest wall being treated. 6MV photon energy from medium energy accelerator is a good choice for the treatment of lumpectomy breast (intact) as conservative management. Most of the centers use the manual 2D calculations for breast planning using the midline separation
Modelling lateral beam quality variations in pencil kernel based photon dose calculations
Nyholm, T; Olofsson, J; Ahnesjoe, A; Karlsson, M
2006-01-01
Standard treatment machines for external radiotherapy are designed to yield flat dose distributions at a representative treatment depth. The common method to reach this goal is to use a flattening filter to decrease the fluence in the centre of the beam. A side effect of this filtering is that the average energy of the beam is generally lower at a distance from the central axis, a phenomenon commonly referred to as off-axis softening. The off-axis softening results in a relative change in beam quality that is almost independent of machine brand and model. Central axis dose calculations using pencil beam kernels show no drastic loss in accuracy when the off-axis beam quality variations are neglected. However, for dose calculated at off-axis positions the effect should be considered, otherwise errors of several per cent can be introduced. This work proposes a method to explicitly include the effect of off-axis softening in pencil kernel based photon dose calculations for arbitrary positions in a radiation field. Variations of pencil kernel values are modelled through a generic relation between half value layer (HVL) thickness and off-axis position for standard treatment machines. The pencil kernel integration for dose calculation is performed through sampling of energy fluence and beam quality in sectors of concentric circles around the calculation point. The method is fully based on generic data and therefore does not require any specific measurements for characterization of the off-axis softening effect, provided that the machine performance is in agreement with the assumed HVL variations. The model is verified versus profile measurements at different depths and through a model self-consistency check, using the dose calculation model to estimate HVL values at off-axis positions. A comparison between calculated and measured profiles at different depths showed a maximum relative error of 4% without explicit modelling of off-axis softening. The maximum relative error
Mohmmadnia, Meysam; Pazirandeh, Ali; Sedighi, Mostafa; Bahabadi, Mohammad Hassan Jalili; Tayefi, Shima
2013-01-01
Highlights: ► The atomic densities of light and heavy materials are calculated. ► The solution is obtained using Runge–Kutta–Fehlberg method. ► The material depletion is calculated for constant flux and constant power condition. - Abstract: The present work investigates an appropriate way to calculate the variations of nuclides composition in the reactor core during operations. Specific Software has been designed for this purpose using C#. The mathematical approach is based on the solution of Bateman differential equations using a Runge–Kutta–Fehlberg method. Material depletion at constant flux and constant power can be calculated with this software. The inputs include reactor power, time step, initial and final times, order of Taylor Series to calculate time dependent flux, time unit, core material composition at initial condition (consists of light and heavy radioactive materials), acceptable error criterion, decay constants library, cross sections database and calculation type (constant flux or constant power). The atomic density of light and heavy fission products during reactor operation is obtained with high accuracy as the program outputs. The results from this method compared with analytical solution show good agreements
First-principles cluster variation calculations of tetragonal-cubic transition in ZrO2
Mohri, Tetsuo; Chen, Ying; Kiyokane, Naoya
2013-01-01
Highlights: ► Cluster variation method is extended to study displacive transition. ► Electronic structure total energy calculations are performed on ZrO2. ► Tetragonal-cubic transition is studied within the framework of order -disorder transition. -- Abstract: It is attempted to extend the basic idea of continuous displacement cluster variation method (CDCVM) to the study of a displacive phase transition. As a preliminary study, we focus on cubic to tetragonal transition in ZrO 2 in which oxygen atoms on the cubic lattice are displaced alternatively in the opposite direction (upward and downward) along the tetragonal axis. Within the CDCVM, displaced atoms are regarded as different atomic species, and two distinguished atoms, A-oxygen (upward shifting) and B-oxygen (downward shifting), are introduced in the description of the free energy. FLAPW electronic structure total energy calculations are performed to extract effective interaction energies among displaced oxygen atoms, and by combing them with CDCVM, the transition temperature is calculated from the first-principles
Variational calculations in gauge theories with approximate projection on gauge invariant states
Heinemann, C.; Martin, C.; Vautherin, D.; Iancu, E.
1999-01-01
Variational calculations using Gaussian wave functionals combined with an approximate projection on gauge invariant states are presented. The minimization with respect to the kernel and center of the Gaussian leads to a gap type equation which is free of the difficulties generally encountered with negative modes. We show that the divergences in the expectation value of the energy density are only logarithmic and can be removed by a renormalization of the coupling constant. The renormalized energy density has a minimum which corresponds to a vanishing background magnetic field. We obtain an estimate for the gluon condensate. (authors)
Calculation of the Instream Ecological Flow of the Wei River Based on Hydrological Variation
Shengzhi Huang
2014-01-01
Full Text Available It is of great significance for the watershed management department to reasonably allocate water resources and ensure the sustainable development of river ecosystems. The greatly important issue is to accurately calculate instream ecological flow. In order to precisely compute instream ecological flow, flow variation is taken into account in this study. Moreover, the heuristic segmentation algorithm that is suitable to detect the mutation points of flow series is employed to identify the change points. Besides, based on the law of tolerance and ecological adaptation theory, the maximum instream ecological flow is calculated, which is the highest frequency of the monthly flow based on the GEV distribution and very suitable for healthy development of the river ecosystems. Furthermore, in order to guarantee the sustainable development of river ecosystems under some bad circumstances, minimum instream ecological flow is calculated by a modified Tennant method which is improved by replacing the average flow with the highest frequency of flow. Since the modified Tennant method is more suitable to reflect the law of flow, it has physical significance, and the calculation results are more reasonable.
Fiorino, Steven T.; Elmore, Brannon; Schmidt, Jaclyn; Matchefts, Elizabeth; Burley, Jarred L.
2016-05-01
Properly accounting for multiple scattering effects can have important implications for remote sensing and possibly directed energy applications. For example, increasing path radiance can affect signal noise. This study describes the implementation of a fast-calculating two-stream-like multiple scattering algorithm that captures azimuthal and elevation variations into the Laser Environmental Effects Definition and Reference (LEEDR) atmospheric characterization and radiative transfer code. The multiple scattering algorithm fully solves for molecular, aerosol, cloud, and precipitation single-scatter layer effects with a Mie algorithm at every calculation point/layer rather than an interpolated value from a pre-calculated look-up-table. This top-down cumulative diffusivity method first considers the incident solar radiance contribution to a given layer accounting for solid angle and elevation, and it then measures the contribution of diffused energy from previous layers based on the transmission of the current level to produce a cumulative radiance that is reflected from a surface and measured at the aperture at the observer. Then a unique set of asymmetry and backscattering phase function parameter calculations are made which account for the radiance loss due to the molecular and aerosol constituent reflectivity within a level and allows for a more accurate characterization of diffuse layers that contribute to multiple scattered radiances in inhomogeneous atmospheres. The code logic is valid for spectral bands between 200 nm and radio wavelengths, and the accuracy is demonstrated by comparing the results from LEEDR to observed sky radiance data.
Manzoni, Francesco; Ryde, Ulf
2018-03-01
We have calculated relative binding affinities for eight tetrafluorophenyl-triazole-thiogalactoside inhibitors of galectin-3 with the alchemical free-energy perturbation approach. We obtain a mean absolute deviation from experimental estimates of only 2-3 kJ/mol and a correlation coefficient (R 2) of 0.5-0.8 for seven relative affinities spanning a range of up to 11 kJ/mol. We also studied the effect of using different methods to calculate the charges of the inhibitor and different sizes of the perturbed group (the atoms that are described by soft-core potentials and are allowed to have differing coordinates). However, the various approaches gave rather similar results and it is not possible to point out one approach as consistently and significantly better than the others. Instead, we suggest that such small and reasonable variations in the computational method can be used to check how stable the calculated results are and to obtain a more accurate estimate of the uncertainty than if performing only one calculation with a single computational setup.
Greenman, Loren; Lucchese, Robert R.; McCurdy, C. William
2017-11-01
The complex Kohn variational method for electron-polyatomic-molecule scattering is formulated using an overset-grid representation of the scattering wave function. The overset grid consists of a central grid and multiple dense atom-centered subgrids that allow the simultaneous spherical expansions of the wave function about multiple centers. Scattering boundary conditions are enforced by using a basis formed by the repeated application of the free-particle Green's function and potential Ĝ0+V ̂ on the overset grid in a Born-Arnoldi solution of the working equations. The theory is shown to be equivalent to a specific Padé approximant to the T matrix and has rapid convergence properties, in both the number of numerical basis functions employed and the number of partial waves employed in the spherical expansions. The method is demonstrated in calculations on methane and CF4 in the static-exchange approximation and compared in detail with calculations performed with the numerical Schwinger variational approach based on single-center expansions. An efficient procedure for operating with the free-particle Green's function and exchange operators (to which no approximation is made) is also described.
Farno, E; Coventry, K; Slatter, P; Eshtiaghi, N
2018-06-15
Sludge pumps in wastewater treatment plants are often oversized due to uncertainty in calculation of pressure drop. This issue costs millions of dollars for industry to purchase and operate the oversized pumps. Besides costs, higher electricity consumption is associated with extra CO 2 emission which creates huge environmental impacts. Calculation of pressure drop via current pipe flow theory requires model estimation of flow curve data which depends on regression analysis and also varies with natural variation of rheological data. This study investigates impact of variation of rheological data and regression analysis on variation of pressure drop calculated via current pipe flow theories. Results compare the variation of calculated pressure drop between different models and regression methods and suggest on the suitability of each method. Copyright © 2018 Elsevier Ltd. All rights reserved.
Dose variations with varying calculation grid size in head and neck IMRT
Chung, Heeteak [Department of Nuclear and Radiological Engineering, University of Florida, Gainesville, Fl 32611-8300 (United States); Jin, Hosang [Department of Nuclear and Radiological Engineering, University of Florida, Gainesville, Fl 32611-8300 (United States); Palta, Jatinder [Department of Radiation Oncology, University of Florida, Gainesville, Fl 32610-0385 (United States); Suh, Tae-Suk [Department of Biomedical Engineering, Catholic University of Korea (Korea, Republic of); Kim, Siyong [Department of Radiation Oncology, University of Florida, Gainesville, Fl 32610-0385 (United States)
2006-10-07
Ever since the advent and development of treatment planning systems, the uncertainty associated with calculation grid size has been an issue. Even to this day, with highly sophisticated 3D conformal and intensity-modulated radiation therapy (IMRT) treatment planning systems (TPS), dose uncertainty due to grid size is still a concern. A phantom simulating head and neck treatment was prepared from two semi-cylindrical solid water slabs and a radiochromic film was inserted between the two slabs for measurement. Plans were generated for a 5400 cGy prescribed dose using Philips Pinnacle{sup 3} TPS for two targets, one shallow ({approx}0.5 cm depth) and one deep ({approx}6 cm depth). Calculation grid sizes of 1.5, 2, 3 and 4 mm were considered. Three clinical cases were also evaluated. The dose differences for the varying grid sizes (2 mm, 3 mm and 4 mm from 1.5 mm) in the phantom study were 126 cGy (2.3% of the 5400 cGy dose prescription), 248.2 cGy (4.6% of the 5400 cGy dose prescription) and 301.8 cGy (5.6% of the 5400 cGy dose prescription), respectively for the shallow target case. It was found that the dose could be varied to about 100 cGy (1.9% of the 5400 cGy dose prescription), 148.9 cGy (2.8% of the 5400 cGy dose prescription) and 202.9 cGy (3.8% of the 5400 cGy dose prescription) for 2 mm, 3 mm and 4 mm grid sizes, respectively, simply by shifting the calculation grid origin. Dose difference with a different range of the relative dose gradient was evaluated and we found that the relative dose difference increased with an increase in the range of the relative dose gradient. When comparing varying calculation grid sizes and measurements, the variation of the dose difference histogram was insignificant, but a local effect was observed in the dose difference map. Similar results were observed in the case of the deep target and the three clinical cases also showed results comparable to those from the phantom study.
Dose variations with varying calculation grid size in head and neck IMRT
Chung, Heeteak; Jin, Hosang; Palta, Jatinder; Suh, Tae-Suk; Kim, Siyong
2006-01-01
Ever since the advent and development of treatment planning systems, the uncertainty associated with calculation grid size has been an issue. Even to this day, with highly sophisticated 3D conformal and intensity-modulated radiation therapy (IMRT) treatment planning systems (TPS), dose uncertainty due to grid size is still a concern. A phantom simulating head and neck treatment was prepared from two semi-cylindrical solid water slabs and a radiochromic film was inserted between the two slabs for measurement. Plans were generated for a 5400 cGy prescribed dose using Philips Pinnacle 3 TPS for two targets, one shallow (∼0.5 cm depth) and one deep (∼6 cm depth). Calculation grid sizes of 1.5, 2, 3 and 4 mm were considered. Three clinical cases were also evaluated. The dose differences for the varying grid sizes (2 mm, 3 mm and 4 mm from 1.5 mm) in the phantom study were 126 cGy (2.3% of the 5400 cGy dose prescription), 248.2 cGy (4.6% of the 5400 cGy dose prescription) and 301.8 cGy (5.6% of the 5400 cGy dose prescription), respectively for the shallow target case. It was found that the dose could be varied to about 100 cGy (1.9% of the 5400 cGy dose prescription), 148.9 cGy (2.8% of the 5400 cGy dose prescription) and 202.9 cGy (3.8% of the 5400 cGy dose prescription) for 2 mm, 3 mm and 4 mm grid sizes, respectively, simply by shifting the calculation grid origin. Dose difference with a different range of the relative dose gradient was evaluated and we found that the relative dose difference increased with an increase in the range of the relative dose gradient. When comparing varying calculation grid sizes and measurements, the variation of the dose difference histogram was insignificant, but a local effect was observed in the dose difference map. Similar results were observed in the case of the deep target and the three clinical cases also showed results comparable to those from the phantom study
Stiffeners in variational-difference method for calculating shells with complex geometry
Ivanov Vyacheslav Nikolaevich
2014-05-01
Full Text Available We have already considered an introduction of reinforcements in the variational-difference method (VDM of shells analysis with complex shape. At the moment only ribbed shells of revolution and shallow shells can be calculated with the help of developed analytical and finite-difference methods. Ribbed shells of arbitrary shape can be calculated only using the finite element method (FEM. However there are problems, when using FEM, which are absent in finite- and variational-difference methods: rigid body motion; conforming trial functions; parameterization of a surface; independent stress strain state. In this regard stiffeners are entered in VDM. VDM is based on the Lagrange principle - the principle of minimum total potential energy. Stress-strain state of ribs is described by the Kirchhoff-Clebsch theory of curvilinear bars: tension, bending and torsion of ribs are taken into account. Stress-strain state of shells is described by the Kirchhoff-Love theory of thin elastic shells. A position of points of the middle surface is defined by curvilinear orthogonal coordinates α, β. Curved ribs are situated along coordinate lines. Strain energy of ribs is added into the strain energy to account for ribs. A matrix form of strain energy of ribs is formed similar to a matrix form of the strain energy of the shell. A matrix of geometrical characteristics of a rib is formed from components of matrices of geometric characteristics of a shell. A matrix of mechanical characteristics of a rib contains rib’s eccentricity and geometrical characteristics of a rib’s section. Derivatives of displacements in the strain vector are replaced with finite-difference relations after the middle surface of a shell gets covered with a grid (grid lines coincide with the coordinate lines of principal curvatures. By this case the total potential energy functional becomes a function of strain nodal displacements. Partial derivatives of unknown nodal displacements are
Yu, Hua-Gen, E-mail: hgy@bnl.gov [Division of Chemistry, Department of Energy and Photon Sciences, Brookhaven National Laboratory, Upton, New York 11973-5000 (United States)
2016-08-28
We report a new full-dimensional variational algorithm to calculate rovibrational spectra of polyatomic molecules using an exact quantum mechanical Hamiltonian. The rovibrational Hamiltonian of system is derived in a set of orthogonal polyspherical coordinates in the body-fixed frame. It is expressed in an explicitly Hermitian form. The Hamiltonian has a universal formulation regardless of the choice of orthogonal polyspherical coordinates and the number of atoms in molecule, which is suitable for developing a general program to study the spectra of many polyatomic systems. An efficient coupled-state approach is also proposed to solve the eigenvalue problem of the Hamiltonian using a multi-layer Lanczos iterative diagonalization approach via a set of direct product basis set in three coordinate groups: radial coordinates, angular variables, and overall rotational angles. A simple set of symmetric top rotational functions is used for the overall rotation whereas a potential-optimized discrete variable representation method is employed in radial coordinates. A set of contracted vibrationally diabatic basis functions is adopted in internal angular variables. Those diabatic functions are first computed using a neural network iterative diagonalization method based on a reduced-dimension Hamiltonian but only once. The final rovibrational energies are computed using a modified Lanczos method for a given total angular momentum J, which is usually fast. Two numerical applications to CH{sub 4} and H{sub 2}CO are given, together with a comparison with previous results.
Mielke, Steven L.; Truhlar, Donald G.; Schwenke, David W.
1991-01-01
Improved techniques and well-optimized basis sets are presented for application of the outgoing wave variational principle to calculate converged quantum mechanical reaction probabilities. They are illustrated with calculations for the reactions D + H2 yields HD + H with total angular momentum J = 3 and F + H2 yields HF + H with J = 0 and 3. The optimization involves the choice of distortion potential, the grid for calculating half-integrated Green's functions, the placement, width, and number of primitive distributed Gaussians, and the computationally most efficient partition between dynamically adapted and primitive basis functions. Benchmark calculations with 224-1064 channels are presented.
Heys, D.W.; Stump, D.R.
1987-01-01
Variational calculations are described that use multi-parameter trial wave functions for the U(1) lattice gauge theory in two space dimensions, and for the XY model. The trial functions are constructed as the exponential of a linear combination of states from the strong-coupling basis of the model, with the coefficients treated as variational parameters. The expectation of the hamiltonian is computed by the Monte Carlo method, using a reweighting technique to evaluate expectation values in finite patches of the parameter space. The trial function for the U(1) gauge theory involves six variational parameters, and its weak-coupling behaviour is in reasonable agreement with theoretical expectations. (orig.)
Bykov, V.P.; Gerasimov, A.V.
1992-08-01
A new variational method without a basis set for calculation of the eigenvalues and eigenfunctions of Hamiltonians is suggested. The expansion of this method for the Coulomb potentials is given. Calculation of the energy and charge distribution in the two-electron system for different values of the nuclear charge Z is made. It is shown that at small Z the Coulomb forces disintegrate the electron cloud into two clots. (author). 3 refs, 4 figs, 1 tab
Calculation of the ground and excited states of the Ne2 molecule by the variational cellular method
Dias, A.M.; Rosato, A.
1981-07-01
The potential curves for the ground state 1 Σ + sub(g) and for the first singlet excited state 1 Σ + sub (u) of the Ne 2 molecule are determined by the Variational Cellular Method. From these curves some spectroscopical constants are obtained. Ionization energies of the excited state 1 Σ + sub (u) are calculated. (Author) [pt
Calculation of the ground and excited states of the Ne2 molecule by the Variational Cellular Method
Dias, A.M.; Rosato, A.
1982-01-01
The potential curves for the ground 1 μ + sub(g) and for the first singlet excited state 1 μ + sub(u) of the Ne 2 molecule are determined by the Variational Cellular Method. From these curves some spectroscopical constants are obtained. Ionization energies of the excited state 1 μ + sub(u) are calculated. (Author) [pt
Li, C.
1991-01-01
A new method based on a maximal-decoupling variational principle is proposed to treat the Pauli-principle constraints for calculations of nuclear collective motion in a truncated boson space. The viability of the method is demonstrated through an application to the multipole form of boson Hamiltonians for the single-j and nondegenerate multi-j pairing interactions. While these boson Hamiltonians are Hermitian and contain only one- and two-boson terms, they are also the worst case for truncated boson-space calculations because they are not amenable to any boson truncations at all. By using auxiliary Hamiltonians optimally determined by the maximal-decoupling variational principle, however, truncations in the boson space become feasible and even yield reasonably accurate results. The method proposed here may thus be useful for doing realistic calculations of nuclear collective motion as well as for obtaining a viable interacting-boson-model type of boson Hamiltonian from the shell model
Role of gauge invariance in a variational and mean-field calculation
Masperi, L.; Omero, C.
1981-08-01
We show that the implementation of gauge invariance is essential for a variational treatment to correctly reproduce all the features of the phase diagram for the Z(2) lattice gauge theory with matter field. (author)
A variational calculation of 12C in the alpha-particle model
Portilho, O.
1973-01-01
Some physical properties of three structureless alpha particles interacting through two-body potentials were discussed. Comparison between them and the corresponding experimental observations for the 12 C nucleus is done. The wave function is expanded in terms of translationally invariant harmonic-oscillator states, the coefficients being variational parameters
Application of the stochastic variational method to the calculation of 3α- and 4α-systems
Kukulin, V.I.; Krasnopol'skii, V.M.
1975-01-01
The results of calculations of the properties of 3α- and 4α-systems carried out within the framework of the recently suggested stochastic variational method are presented. As the α-α potentials, two different types of potentials are used: the Ali-Bodmer repulsive core potential and the deep attractive α-α potential with forbidden states. In the latter case the pseudopotential approach we have earlier suggested is used. The energies of levels, (r 2 ) and form-factors of the ground state F(q 2 ) are calculated
Pathak, R.K.; Chandra, A.K.; Bhattacharyya, K.
1994-01-01
Eigenfunctions of the quantum mechanical particle-in-a-box problem are shown to lead to a new trigonometric expansion scheme with good convergence properties. This hitherto unexplored expansion strategy is found to be quite efficient in variational calculations and as an alternative to the Fourier series. Demonstrative computations involve a few one-dimensional models of confining potentials for bound states and pulses of various shapes in signal analysis. ((orig.))
Densmore, Jeffery D.; Larsen, Edward W.
2003-01-01
The Variational Variance Reduction (VVR) method is an effective technique for increasing the efficiency of Monte Carlo simulations [Ann. Nucl. Energy 28 (2001) 457; Nucl. Sci. Eng., in press]. This method uses a variational functional, which employs first-order estimates of forward and adjoint fluxes, to yield a second-order estimate of a desired system characteristic - which, in this paper, is the criticality eigenvalue k. If Monte Carlo estimates of the forward and adjoint fluxes are used, each having global 'first-order' errors of O(1/√N), where N is the number of histories used in the Monte Carlo simulation, then the statistical error in the VVR estimation of k will in principle be O(1/N). In this paper, we develop this theoretical possibility and demonstrate with numerical examples that implementations of the VVR method for criticality problems can approximate O(1/N) convergence for significantly large values of N
Palmiotti, G.; Carrico, C.B.; Lewis, E.E.
1995-10-01
The theoretical basis, implementation information and numerical results are presented for VARIANT (VARIational Anisotropic Neutron Transport), a FORTRAN module of the DIF3D code system at Argonne National Laboratory. VARIANT employs the variational nodal method to solve multigroup steady-state neutron diffusion and transport problems. The variational nodal method is a hybrid finite element method that guarantees nodal balance and permits spatial refinement through the use of hierarchical complete polynomial trial functions. Angular variables are expanded with complete or simplified P 1 , P 3 or P 5 5 spherical harmonics approximations with full anisotropic scattering capability. Nodal response matrices are obtained, and the within-group equations are solved by red-black or four-color iteration, accelerated by a partitioned matrix algorithm. Fission source and upscatter iterations strategies follow those of DIF3D. Two- and three-dimensional Cartesian and hexagonal geometries are implemented. Forward and adjoint eigenvalue, fixed source, gamma heating, and criticality (concentration) search problems may be performed
Variations in first principles calculated defect energies in GaAs and ...
Keywords. Ab initio calculations; semi-insulating GaAs; point defects. ... We are focusing on gallium arsenide. .... gallium vacancy in S & L, P et al and N & Z will exist in triple ... gallium antisite defect that include relaxation, a negative. U-effect is ...
Configuration mixing calculations with basis states obtained from constrained variational methods
Miller, H.G.; Schroeder, H.P.
1982-01-01
Configuration mixing calculations have been performed in 20 Ne using basis states which are energetically the lowest-lying solutions of the constrained Hartree-Fock equations with an angular momentum constraint of the form 2 > = J(J + 1), For J = 6, very good agreement with the lower-lying 6 + states in an exact eigenvalue spectrum has been obtained with relatively few PAV-K mixed CHF basis states. (orig.)
A New Calculation Method of Dynamic Kill Fluid Density Variation during Deep Water Drilling
Honghai Fan
2017-01-01
Full Text Available There are plenty of uncertainties and enormous challenges in deep water drilling due to complicated shallow flow and deep strata of high temperature and pressure. This paper investigates density of dynamic kill fluid and optimum density during the kill operation process in which dynamic kill process can be divided into two stages, that is, dynamic stable stage and static stable stage. The dynamic kill fluid consists of a single liquid phase and different solid phases. In addition, liquid phase is a mixture of water and oil. Therefore, a new method in calculating the temperature and pressure field of deep water wellbore is proposed. The paper calculates the changing trend of kill fluid density under different temperature and pressure by means of superposition method, nonlinear regression, and segment processing technique. By employing the improved model of kill fluid density, deep water kill operation in a well is investigated. By comparison, the calculated density results are in line with the field data. The model proposed in this paper proves to be satisfactory in optimizing dynamic kill operations to ensure the safety in deep water.
Comparison between different computational schemes for variational calculations in nuclear structure
Puddu, G.
2009-01-01
We compare several iteration methods for angular-momentum- and parity-projected Hartree-Fock calculations. We used the Anderson update, the modified Broyden method, newly introduced in nuclear-structure calculations, and variants of the Broyden-Fletcher-Goldhaber-Shanno methods (BFGS). We performed ground-state calculations for 18 C and 6 Li using the two-body Hamiltonian obtained from the CDBonn-2000 potential via the Lee-Suzuki renormalization method. We found that BFGS methods are superior to both the Anderson update and to the modified Broyden method. In the case of 6 Li we found that the Anderson update and modified Broyden method do not converge to the angular-momentum- and parity-projected Hartree-Fock minimum. The reason is traced back to the lack of a mechanism that guarantees a decrease of the energy from one iteration to the next and to the fact that these methods guarantee a stationary solution rather than a minimum of the energy. (orig.)
Hybrid variational principles and synthesis method for finite element neutron transport calculations
Ackroyd, R.T.; Nanneh, M.M.
1990-01-01
A family of hybrid variational principles is derived using a generalised least squares method. Neutron conservation is automatically satisfied for the hybrid principles employing two trial functions. No interfaces or reflection conditions need to be imposed on the independent even-parity trial function. For some hybrid principles a single trial function can be employed by relating one parity trial function to the other, using one of the parity transport equation in relaxed form. For other hybrid principles the trial functions can be employed sequentially. Synthesis of transport solutions, starting with the diffusion theory approximation, has been used as a way of reducing the scale of the computation that arises with established finite element methods for neutron transport. (author)
Yurchenko, Sergei N; Yachmenev, Andrey; Ovsyannikov, Roman I
2017-09-12
We present a general, numerically motivated approach to the construction of symmetry-adapted basis functions for solving ro-vibrational Schrödinger equations. The approach is based on the property of the Hamiltonian operator to commute with the complete set of symmetry operators and, hence, to reflect the symmetry of the system. The symmetry-adapted ro-vibrational basis set is constructed numerically by solving a set of reduced vibrational eigenvalue problems. In order to assign the irreducible representations associated with these eigenfunctions, their symmetry properties are probed on a grid of molecular geometries with the corresponding symmetry operations. The transformation matrices are reconstructed by solving overdetermined systems of linear equations related to the transformation properties of the corresponding wave functions on the grid. Our method is implemented in the variational approach TROVE and has been successfully applied to many problems covering the most important molecular symmetry groups. Several examples are used to illustrate the procedure, which can be easily applied to different types of coordinates, basis sets, and molecular systems.
Variational RRKM calculation of thermal rate constant for C–H bond fission reaction of nitro methane
Afshin Taghva Manesh
2017-02-01
Full Text Available The present work provides quantitative results for the rate constants of unimolecular C–H bond fission reactions in the nitro methane at elevated temperatures up to 2000 K. In fact, there are three different hydrogen atoms in the nitro methane. The potential energy surface for each C–H bond fission reaction of nitro methane was investigated by ab initio calculations. The geometry and vibrational frequencies of the species involved in this process were optimized at the MP2 level of theory, using the cc-pvdz basis set. Since C–H bond fission channel is a barrierless reaction, we have used variational RRKM theory to predict rate coefficients. By means of calculated rate coefficients at different temperatures, the Arrhenius expression of the channel over the temperature range of 100–2000 K is k(T = 5.9E19∗exp(−56274.6/T.
Pettersen, G.; Oestgaard, E.
1988-01-01
The ground-state energy of solid hydrogen and deuterium is calculated by means of a modified variational lowest order constrained-variation (LOCV) method. Both fcc and hcp H 2 and D 2 are considered, and the calculations are done for five different two-body potentials. For solid H 2 we obtain theoretical results for the ground-state binding energy per particle from -74.9 K at an equilibrium particle density of 0.700 σ -3 or a molar volume of 22.3 cm 3 /mole to -91.3 K at a particle density of 0.725 σ -3 or a molar volume of 21.5 cm 3 /mole, where σ = 2.958 A. The corresponding experimental result is -92.3 K at a particle density of 0.688 σ -3 or a molar volume of 22.7 cm 3 /mole. For solid D 2 we obtain theoretical results for the ground-state binding energy per particle from -125.7 K at an equilibrium particle density of 0.830 σ -3 or a molar volume of 18.8 cm 3 /mole to -140.1 K at a particle density of 0.843 σ -3 or a molar volume of 18.5 cm 3 /mole. The corresponding experimental result is -137.9 K at a particle density of 0.797 σ -3 or a molar volume of 19.6 cm 3 /mole
Pettersen, G.; Ostgaard, E.
1988-01-01
The pressure and the compressibility of solid H 2 and D 2 are obtained from ground-state energies calculated by means of a modified variational lowest order constrained-variation (LOCV) method. Both fcc and hcp structures are considered, but results are given for the fcc structure only. The pressure and the compressibility are calculated or estimated from the dependence of the ground-state energy on density or molar volume, generally in a density region of 0.65σ -3 to 1.3σ -3 , corresponding to a molar volume of 0.65σ -3 to 1.3σ -3 , corresponding to a molar volume of 12-24 cm 3 mole, where σ = 2.958 angstrom, and the calculations are done for five different two-body potentials. Theoretical results for the pressure are 340-460 atm for solid H 2 at a particle density of 0.82σ -3 or a molar volume of 19 cm 3 /mole, and 370-490 atm for solid 4 He at a particle density of 0.92σ -3 or a molar volume of 17 cm 3 /mole. The corresponding experimental results are 650 and 700 atm, respectively. Theoretical results for the compressibility are 210 times 10 -6 to 260 times 10 -6 atm -1 for solid H 2 at a particle density of 0.82σ -3 or a molar volume of 19 cm 3 /mole, and 150 times 10 -6 to 180 times 10 -6 atm -1 for solid D 2 at a particle density of 0.92σ -3 or a molar volume of 17 cm 3 mole. The corresponding experimental results are 180 times 10 -6 and 140 times 10 -6 atm -1 , respectively. The agreement with experimental results is better for higher densities
Variational calculation of the limit cycle and its frequency in a two-neuron model with delay
Brandt, Sebastian F.; Wessel, Ralf; Pelster, Axel
2006-01-01
We consider a model system of two coupled Hopfield neurons, which is described by delay differential equations taking into account the finite signal propagation and processing times. When the delay exceeds a critical value, a limit cycle emerges via a supercritical Hopf bifurcation. First, we calculate its frequency and trajectory perturbatively by applying the Poincare-Lindstedt method. Then, the perturbation series are resummed by means of the Shohat expansion in good agreement with numerical values. However, with increasing delay, the accuracy of the results from the Shohat expansion worsens. We thus apply variational perturbation theory (VPT) to the perturbation expansions to obtain more accurate results, which moreover hold even in the limit of large delays
Zhekova, Hristina R; Seth, Michael; Ziegler, Tom
2011-11-14
We have recently developed a methodology for the calculation of exchange coupling constants J in weakly interacting polynuclear metal clusters. The method is based on unrestricted and restricted second order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) and is here applied to eight binuclear copper systems. Comparison of the SF-CV(2)-DFT results with experiment and with results obtained from other DFT and wave function based methods has been made. Restricted SF-CV(2)-DFT with the BH&HLYP functional yields consistently J values in excellent agreement with experiment. The results acquired from this scheme are comparable in quality to those obtained by accurate multi-reference wave function methodologies such as difference dedicated configuration interaction and the complete active space with second-order perturbation theory. © 2011 American Institute of Physics
Messina, M.; Schenter, G.K.; Garrett, B.C.
1995-01-01
The low temperature behavior of the centroid density method of Voth, Chandler, and Miller (VCM) [J. Chem. Phys. 91, 7749 (1989)] is investigated for tunneling through a one-dimensional barrier. We find that the bottleneck for a quantum activated process as defined by VCM does not correspond to the classical bottleneck for the case of an asymmetric barrier. If the centroid density is constrained to be at the classical bottleneck for an asymmetric barrier, the centroid density method can give transmission coefficients that are too large by as much as five orders of magnitude. We follow a variational procedure, as suggested by VCM, whereby the best transmission coefficient is found by varying the position of the centroid until the minimum value for this transmission coefficient is obtained. This is a procedure that is readily generalizable to multidimensional systems. We present calculations on several test systems which show that this variational procedure greatly enhances the accuracy of the centroid density method compared to when the centroid is constrained to be at the barrier top. Furthermore, the relation of this procedure to the low temperature periodic orbit or ''instanton'' approach is discussed. copyright 1995 American Institute of Physics
Changala, P. Bryan
2014-01-01
The bending and torsional degrees of freedom in S 1 acetylene, C 2 H 2 , are subject to strong vibrational resonances and rovibrational interactions, which create complex vibrational polyad structures even at low energy. As the internal energy approaches that of the barrier to cis-trans isomerization, these energy level patterns undergo further large-scale reorganization that cannot be satisfactorily treated by traditional models tied to local minima of the potential energy surface for nuclear motion. Experimental spectra in the region near the cis-trans transition state have revealed these complicated new patterns. In order to understand near-barrier spectroscopic observations and to predict the detailed effects of cis-trans isomerization on the rovibrational energy level structure, we have performed reduced dimension rovibrational variational calculations of the S 1 state. In this paper, we present the methodological details, several of which require special care. Our calculation uses a high accuracy ab initio potential surface and a fully symmetrized extended complete nuclear permutation inversion group theoretical treatment of a multivalued internal coordinate system that is appropriate for large amplitude bending and torsional motions. We also discuss the details of the rovibrational basis functions and their symmetrization, as well as the use of a constrained reduced dimension rovibrational kinetic energy operator
Todd M. Alam
2002-08-01
Full Text Available Abstract: Ring formation in phosphate systems is expected to influence both the magnitude and orientation of the phosphorus (31P nuclear magnetic resonance (NMR chemical shielding anisotropy (CSA tensor. Ab initio calculations of the 31P CSA tensor in both cyclic and acyclic phosphate clusters were performed as a function of the number of phosphate tetrahedral in the system. The calculation of the 31P CSA tensors employed the GAUSSIAN 98 implementation of the gauge-including atomic orbital (GIAO method at the Hartree-Fock (HF level. It is shown that both the 31P CSA tensor anisotropy, and the isotropic chemical shielding can be used for the identification of cyclic phosphates. The differences between the 31P CSA tensor in acyclic and cyclic phosphate systems become less pronounced with increasing number of phosphate groups within the ring. The orientation of the principal components for the 31P CSA tensor shows some variation due to cyclization, most notably with the smaller, highly strained ring systems.
Naftchi-Ardebili, Kasra; Hau, Nathania W.; Mazziotti, David A.
2011-01-01
Variational minimization of the ground-state energy as a function of the two-electron reduced density matrix (2-RDM), constrained by necessary N-representability conditions, provides a polynomial-scaling approach to studying strongly correlated molecules without computing the many-electron wave function. Here we introduce a route to enhancing necessary conditions for N representability through rank restriction of the 2-RDM. Rather than adding computationally more expensive N-representability conditions, we directly enhance the accuracy of two-particle (2-positivity) conditions through rank restriction, which removes degrees of freedom in the 2-RDM that are not sufficiently constrained. We select the rank of the particle-hole 2-RDM by deriving the ranks associated with model wave functions, including both mean-field and antisymmetrized geminal power (AGP) wave functions. Because the 2-positivity conditions are exact for quantum systems with AGP ground states, the rank of the particle-hole 2-RDM from the AGP ansatz provides a minimum for its value in variational 2-RDM calculations of general quantum systems. To implement the rank-restricted conditions, we extend a first-order algorithm for large-scale semidefinite programming. The rank-restricted conditions significantly improve the accuracy of the energies; for example, the percentages of correlation energies recovered for HF, CO, and N 2 improve from 115.2%, 121.7%, and 121.5% without rank restriction to 97.8%, 101.1%, and 100.0% with rank restriction. Similar results are found at both equilibrium and nonequilibrium geometries. While more accurate, the rank-restricted N-representability conditions are less expensive computationally than the full-rank conditions.
Xie, M. [Lawrence Berkeley Lab., CA (United States)
1995-12-31
I present an exact calculation of free-electron-laser (FEL) eigenmodes (fundamental as well as higher order modes) in the exponential-gain regime. These eigenmodes specify transverse profiles and exponential growth rates of the laser field, and they are self-consistent solutions of the coupled Maxwell-Vlasov equations describing the FEL interaction taking into account the effects due to energy spread, emittance and betatron oscillations of the electron beam, and diffraction and guiding of the laser field. The unperturbed electron distribution is assumed to be of Gaussian shape in four dimensional transverse phase space and in the energy variable, but uniform in longitudinal coordinate. The focusing of the electron beam is assumed to be matched to the natural wiggler focusing in both transverse planes. With these assumptions the eigenvalue problem can be reduced to a numerically manageable integral equation and solved exactly with a kernel iteration method. An approximate, but more efficient solution of the integral equation is also obtained for the fundamental mode by a variational technique, which is shown to agree well with the exact results. Furthermore, I present a handy formula, obtained from interpolating the numerical results, for a quick calculation of FEL exponential growth rate. Comparisons with simulation code TDA will also be presented. Application of these solutions to the design and multi-dimensional parameter space optimization for an X-ray free electron laser driven by SLAC linac will be demonstrated. In addition, a rigorous analysis of transverse mode degeneracy and hence the transverse coherence of the X-ray FEL will be presented based on the exact solutions of the higher order guided modes.
Olsen, Nils; Whaler, Kathryn A.; Finlay, Christopher C.
2014-05-01
Monthly means of the magnetic field measurements taken by ground observatories are a useful data source for studying temporal changes of the core magnetic field and the underlying core flow. However, the usual way of calculating monthly means as the arithmetic mean of all days (geomagnetic quiet as well as disturbed) and all local times (day and night) may result in contributions from external (magnetospheric and ionospheric) origin in the (ordinary, omm) monthly means. Such contamination makes monthly means less favourable for core studies. We calculated revised monthly means (rmm), and their uncertainties, from observatory hourly means using robust means and after removal of external field predictions, using an improved method for characterising the magnetospheric ring current. The utility of the new method for calculating observatory monthly means is demonstrated by inverting their first differences for core surface advective flows. The flow is assumed steady over three consecutive months to ensure uniqueness; the effects of more rapid changes should be attenuated by the weakly conducting mantle. Observatory data are inverted directly for a regularised core flow, rather than deriving it from a secular variation spherical harmonic model. The main field is specified by the CHAOS-4 model. Data from up to 128 observatories between 1997 and 2013 were used to calculate 185 flow models from the omm and rmm, for each possible set of three consecutive months. The full 3x3 (non-diagonal) data covariance matrix was used, and two-norm (least squares) minimisation performed. We are able to fit the data to the target (weighted) misfit of 1, for both omm and rmm inversions, provided we incorporate the full data covariance matrix, and produce consistent, plausible flows. Fits are better for rmm flows. The flows exhibit noticeable changes over timescales of a few months. However, they follow rapid excursions in the omm that we suspect result from external field contamination
Boo, Bong Hyun; Kwak, Hae Ran; Hong, Seung Ki [Chungnam National University, Daejeon (Korea, Republic of); Park, Chan Jo [Korea Research Institute of Chemical Technology, Daejeon (Korea, Republic of); No, Kwang Hyun [Sookmyung Womens University, Seoul (Korea, Republic of)
2010-08-15
We have searched low-lying conformers of calix[4]arene and found one global minimum having a cone shape, together with three conformers such as partial cone-shape conformers. We then elucidated the thermodynamics for the conformational changes by performing density-functional theory (DFT) calculations. The time-dependent DFT calculation enabled us to assign the absorption spectrum and to reveal a variation of the excitation energies with geometry.
Leite, J.R.; Fazzio, A.; Lima, M.A.P.; Dias, A.M.; Rosato, A.; Segre, E.R.A.
1980-12-01
A self-consistent calculation based on the Variational Cellular Method is performed on the F 2 and Ne 2 molecules. The potential curve for the group state and for excited states of these molecules are determined. Spectroscopic constants related to the potential curves are also obtained. (Author) [pt
Zhang, Han-Wei; Zheng, Yong; Du, Lan; Pan, Guan-Song
The tidal variation in Earth rotation rate is a periodical response to solar-lunar tide generating potential (TGP). Some theoretical formulae are given here based on Doodson development of TGP including the variations in Earth rotation rate, LOD and UT1. Finally the zonal tidal effect on the variation in the fluid core Earth rotation rate is calculated according to the formula deduced by Xi Qinwen (1995). The calculation shows that the results in this paper are well consistent with the ones in IERS (96), which indicates the correctness of the theoretical formula we deduced. It is also shown that the effects from the high frequency parts are relatively small, within the observing precision so far; relatively large effects due to the lower parts, which should be able to be seperated from the observed data, are actually difficult to make because of the influence from some non-tidal factors as well as short time span data.
Stefanou, G.D.
1975-01-01
The calculation of time-dependent stresses in structural systems operating at elevated temperatures with temperature gradients is discussed. The proposed method described in this report is of a direct formulation technique and
Ali Hussein Ni'ma
2017-03-01
Full Text Available In this study, two important ionospheric factors have been calculated, the collision frequency of electron and Deby length for a height range from 80 Km to a height approaching the maximum height of the F2 region of the ionosphere above the Earth's surface. Both above factors have been calculated for two different levels of solar activity and for two seasons (winter and summer. Also, six months were adopted for every level of solar activity and season. The estimation of collision frequency of electron is depends on the contribution of neutral constituents and ions. Three neutral atmospheric gases have been adopted to calculate the collision frequency, Molecular and atomic oxygen O2 and O respectively and molecular nitrogen N2, as well as the singly charged ions were taken into account in calculation.
Armour, E.A.G.; Baker, D.J.; Plummer, M.
1990-01-01
Above incident energies of about 2 eV, the contribution to the total cross section in positron+H2 scattering from the sigma g+ symmetry is insufficient to account for the experimental value. Calculations carried out of the lowest partial waves of sigma u+ symmetry and Pion u symmetry using the Kohn variational method are described. The contributions to the total cross section from the two equivalent partial waves of Pion u symmetry significantly reduce the discrepancy with experiment up to incident energies of 4 to 5 eV. Comparisons are made with recent R-matrix calculations performed by Danby and Tennyson
Armour, E. A. G.; Baker, D. J.; Plummer, M.
1990-01-01
Above incident energies of about 2 eV, the contribution to the total cross section in positron+H2 scattering from the sigma g+ symmetry is insufficient to account for the experimental value. Calculations carried out of the lowest partial waves of sigma u+ symmetry and Pion u symmetry using the Kohn variational method are described. The contributions to the total cross section from the two equivalent partial waves of Pion u symmetry significantly reduce the discrepancy with experiment up to incident energies of 4 to 5 eV. Comparisons are made with recent R-matrix calculations performed by Danby and Tennyson.
Armour, E.A.G.
1984-01-01
The phaseshift corresponding to the lowest partial wave and the associated approximation to the total cross section are calculated for low-energy positron-hydrogen-molecule scattering using a generalisation of the Kohn variational method. The trial wavefunction is expressed in terms of confocal elliptical coordinates. Except at incident positron energies below about 2 eV, reasonable agreement with experiment is obtained below the positronium formation threshold at 8.63 eV. (author)
Olsen, Nils; Whaler, K. A.; Finlay, Chris
2014-01-01
Monthly means of the magnetic field measurements taken by ground observatories are a useful data source for studying temporal changes of the core magnetic field and the underlying core flow. However, the usual way of calculating monthly means as the arithmetic mean of all days (geomagnetic quiet...... as well as disturbed) and all local times (day and night) may result in contributions from external (magnetospheric and ionospheric) origin in the (ordinary, omm) monthly means. Such contamination makes monthly means less favourable for core studies. We calculated revised monthly means (rmm......), and their uncertainties, from observatory hourly means using robust means and after removal of external field predictions, using an improved method for characterising the magnetospheric ring current. The utility of the new method for calculating observatory monthly means is demonstrated by inverting their first...
A sensitivity study on neutron flux variation due to 10B concentration in dose calculation for BNCT
Jung, Sang Hoon
2006-02-01
The effects of inclusion of 10 B concentration on neutron flux and dose in dose calculation were studied. In order to provide the quantitative effects of inclusion of 10 B concentrations on depressions of neutron and photon flux and dose, the fluxes and doses with voxel head phantoms for various 10 B concentrations homogeneously distributed were calculated by using MCNPX simulations. A lithium target system and beam shaping assembly, which have been developed at the Hanyang University, were used as epithermal neutron beam. The calculation results show that the neutron flux at the center of the head phantom decreases by approximately 5.4% per 10 ppm of 10 B concentration in comparison with the neutron flux in the case of boron-free. It was also observed that the tissue dose at the center of the head phantom is depressed by approximately 4.7% per 10 ppm of the 10 B concentration and the tumor dose by approximately 5.3% per 10 ppm. According to depth of tumors, it was observed that the depressions of the doses in the tumors are ranged in 3.7 ∼ 9.2%. The dose calculations in the case of boron-free show that it is overestimated in comparison with the dose calculations in the cases of the inclusion of 10 B concentrations for the normal tissue and the tumors. Therefore, in dose calculation for BNCT, the depressions of neutron flux and dose should be considered. The results in this study are available to setting up the depression ratios which can be used for converting neutron and gamma fluxes and doses in phantom with boron free into the fluxes and doses in phantom with inclusion of 10 B concentrations in treatment. It is expected that the depression ratios is practicable to dose evaluation for BNCT
Milosevic, M [Institute of Nuclear Sciences Vinca, Beograd (Serbia and Montenegro)
1979-07-01
One-dimensional variational method for cylindrical configuration was applied for calculating group constants, together with effects of elastic slowing down, anisotropic elastic scattering, inelastic scattering, heterogeneous resonance absorption with the aim to include the presence of a number of different isotopes and effects of neutron leakage from the reactor core. Neutron flux shape P{sub 3} and adjoint function are proposed in order to enable calculation of smaller size reactors and inclusion of heterogeneity effects by cell calculations. Microscopic multigroup constants were prepared based on the UKNDL data library. Analytical-numerical approach was applied for solving the equations of the P{sub 3} approximation to obtain neutron flux moments and adjoint functions.
Zhang, Hui; Zhang, Xin; Truhlar, Donald G; Xu, Xuefei
2017-11-30
The reaction between H and benzene is a prototype for reactions of radicals with aromatic hydrocarbons. Here we report calculations of the reaction rate constants and the branching ratios of the two channels of the reaction (H addition and H abstraction) over a wide temperature and pressure range. Our calculations, obtained with an accurate potential energy surface, are based on variational transition-state theory for the high-pressure limit of the addition reaction and for the abstraction reaction and on system-specific quantum Rice-Ramsperger-Kassel theory calibrated by variational transition-state theory for pressure effects on the addition reaction. The latter is a very convenient way to include variational effects, corner-cutting tunneling, and anharmonicity in falloff calculations. Our results are in very good agreement with the limited experimental data and show the importance of including pressure effects in the temperature interval where the mechanism changes from addition to abstraction. We found a negative temperature effect of the total reaction rate constants at 1 atm pressure in the temperature region where experimental data are missing and accurate theoretical data were previously missing as well. We also calculated the H + C 6 H 6 /C 6 D 6 and D + C 6 H 6 /C 6 D 6 kinetic isotope effects, and we compared our H + C 6 H 6 results to previous theoretical data for H + toluene. We report a very novel nonmonotonic dependence of the kinetic isotope effect on temperature. A particularly striking effect is the prediction of a negative temperature dependence of the total rate constant over 300-500 K wide temperature ranges, depending on the pressure but generally in the range from 600 to 1700 K, which includes the temperature range of ignition in gasoline engines, which is important because aromatics are important components of common fuels.
Shahzad, Munir; Sengupta, Pinaki
2017-08-01
We study the Shastry-Sutherland Kondo lattice model with additional Dzyaloshinskii-Moriya (DM) interactions, exploring the possible magnetic phases in its multi-dimensional parameter space. Treating the local moments as classical spins and using a variational ansatz, we identify the parameter ranges over which various common magnetic orderings are potentially stabilized. Our results reveal that the competing interactions result in a heightened susceptibility towards a wide range of spin configurations including longitudinal ferromagnetic and antiferromagnetic order, coplanar flux configurations and most interestingly, multiple non-coplanar configurations including a novel canted-flux state as the different Hamiltonian parameters like electron density, interaction strengths and degree of frustration are varied. The non-coplanar and non-collinear magnetic ordering of localized spins behave like emergent electromagnetic fields and drive unusual transport and electronic phenomena.
Jian, Wu; Summers, H. D.
2010-01-01
It is important to determine quantitatively the internal carrier loss arising from heating and barrier height variation in a vertical-cavity surface-emitting quantum well laser (VCSEL). However, it is generally difficult to realize this goal using purely theoretical formulas due to difficulty in deriving the parameters relating to the quantum well structure. In this paper, we describe an efficient approach to characterizing and calculating the carrier loss due to the heating and the barrier height change in the VCSEL. In the method, the thermal carrier loss mechanism is combined with gain measurement and calculation. The carrier loss is re-characterized in a calculable form by constructing the threshold current and gain detuning-related loss current using the measured gain data and then substituting them for the quantum well-related parameters in the formula. The result can be expressed as a product of an exponential weight factor linked to the barrier height change and the difference between the threshold current and gain detuning-related loss current. The gain variation at cavity frequency due to thermal carrier loss and gain detuning processes is measured by using an AlInGaAs–AlGaAs VCSEL structure. This work provides a useful approach to analysing threshold and loss properties of the VCSEL, particularly, gain offset design for high temperature operation of VCSELs. (classical areas of phenomenology)
Brasso, Rebecka L.; Polito, Michael J.
2013-01-01
Highlights: • Ecosystem-specific baseline and consumer δ 15 N paired for population-specific trophic level. • Source of population-level variation in mercury exposure identified in two seabirds. • High mercury and trophic position suggests trophic driver of population-level variation. • Trophic similarities, differing mercury reveals geographic differences in bioavailability. -- Abstract: The incorporation of quantitative trophic level analysis in ecotoxicological studies provides explanatory power to identify the factors, trophic or environmental, driving population-level variation in mercury exposure at large geographic scales. In the Antarctic marine ecosystem, mercury concentrations and stable isotope values in Adélie penguins (Pygoscelis adeliae) were compared between the Antarctic Peninsula and the Ross Sea. Correcting tissue δ 15 N values for baseline δ 15 N values revealed population-level differences in trophic position which contributes to differences in mercury. Data from Thick-billed murres (Uria lomvia) were synthesized from published values from Baffin Bay and Svalbard to demonstrate the utility of baseline δ 15 N values in identifying differences in environmental mercury exposure independent of diet. Here, we demonstrate the importance of calculating population-specific trophic level data to uncover the source of variation in mercury concentrations between geographically distinct populations of marine predators
Alonso A, D.; Dominguez L, O.; Ramos V, O.; Caveda R, C.A.; Capote F, E.; Dominguez G, A.; Valdes S, E.; Rodriguez V, E.
2006-01-01
The computer tool 'Psycrodata', able to calculate the values of those characteristics of the humidity of the air starting from the measurements carried out of humidity and temperature in the post of occident of the National Net of Environmental Radiological Surveillance was obtained. Among the facilities that 'Psycrodata' toasts it is the keeping the obtained information in a database facilitating the making of reports. For another part the possibility of selection of different approaches for the calculation and the introduction of the psicrometric coefficient to use, its make that each station can have the suitable psicrometric chart keeping in mind the instrumentation and the characteristics of the area of location of the same one. Also, can have facilities to import text files for later on to be plotted, it allowed to correlate the absorbed dose rate in air due to the environmental gamma radiation, besides of the temperature and the humidity, with the tension of the water steam, the temperature of the dew point and the saturation deficit. (Author)
Edegger, B.
2007-01-01
We consider the theory of high temperature superconductivity from the viewpoint of a strongly correlated electron system. In particular, we discuss Gutzwiller projected wave functions, which incorporate strong correlations by prohibiting double occupancy in orbitals with strong on-site repulsion. After a general overview on high temperature superconductivity, we discuss Anderson's resonating valence bond (RVB) picture and its implementation by renormalized mean field theory (RMFT) and variational Monte Carlo (VMC) techniques. In the following, we present a detailed review on RMFT and VMC results with emphasis on our recent contributions. Especially, we are interested in spectral features of Gutzwiller-Bogolyubov quasiparticles obtained by extending VMC and RMFT techniques to excited states. We explicitly illustrate this method to determine the quasiparticle weight and provide a comparison with angle resolved photoemission spectroscopy (ARPES) and scanning tunneling microscopy (STM). We conclude by summarizing recent successes and by discussing open questions, which must be solved for a thorough understanding of high temperature superconductivity by Gutzwiller projected wave functions. (orig.)
Edegger, B.
2007-08-10
We consider the theory of high temperature superconductivity from the viewpoint of a strongly correlated electron system. In particular, we discuss Gutzwiller projected wave functions, which incorporate strong correlations by prohibiting double occupancy in orbitals with strong on-site repulsion. After a general overview on high temperature superconductivity, we discuss Anderson's resonating valence bond (RVB) picture and its implementation by renormalized mean field theory (RMFT) and variational Monte Carlo (VMC) techniques. In the following, we present a detailed review on RMFT and VMC results with emphasis on our recent contributions. Especially, we are interested in spectral features of Gutzwiller-Bogolyubov quasiparticles obtained by extending VMC and RMFT techniques to excited states. We explicitly illustrate this method to determine the quasiparticle weight and provide a comparison with angle resolved photoemission spectroscopy (ARPES) and scanning tunneling microscopy (STM). We conclude by summarizing recent successes and by discussing open questions, which must be solved for a thorough understanding of high temperature superconductivity by Gutzwiller projected wave functions. (orig.)
Seidu, Issaka; Zhekova, Hristina R; Seth, Michael; Ziegler, Tom
2012-03-08
The performance of the second-order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) for the calculation of the exchange coupling constant (J) is assessed by application to a series of triply bridged Cu(II) dinuclear complexes. A comparison of the J values based on SF-CV(2)-DFT with those obtained by the broken symmetry (BS) DFT method and experiment is provided. It is demonstrated that our methodology constitutes a viable alternative to the BS-DFT method. The strong dependence of the calculated exchange coupling constants on the applied functionals is demonstrated. Both SF-CV(2)-DFT and BS-DFT affords the best agreement with experiment for hybrid functionals.
Densmore, Jeffery D.; Larsen, Edward W.
2001-01-01
Recently, it has been shown that the figure of merit (FOM) of Monte Carlo source-detector problems can be enhanced by using a variational rather than a direct functional to estimate the detector response. The direct functional, which is traditionally employed in Monte Carlo simulations, requires an estimate of the solution of the forward problem within the detector region. The variational functional is theoretically more accurate than the direct functional, but it requires estimates of the solutions of the forward and adjoint source-detector problems over the entire phase-space of the problem. In recent work, we have performed Monte Carlo simulations using the variational functional by (a) approximating the adjoint solution deterministically and representing this solution as a function in phase-space and (b) estimating the forward solution using Monte Carlo. We have called this general procedure variational variance reduction (VVR). The VVR method is more computationally expensive per history than traditional Monte Carlo because extra information must be tallied and processed. However, the variational functional yields a more accurate estimate of the detector response. Our simulations have shown that the VVR reduction in variance usually outweighs the increase in cost, resulting in an increased FOM. In recent work on source-detector problems, we have calculated the adjoint solution deterministically and represented this solution as a linear-in-angle, histogram-in-space function. This procedure has several advantages over previous implementations: (a) it requires much less adjoint information to be stored and (b) it is highly efficient for diffusive problems, due to the accurate linear-in-angle representation of the adjoint solution. (Traditional variance-reduction methods perform poorly for diffusive problems.) Here, we extend this VVR method to Monte Carlo criticality calculations, which are often diffusive and difficult for traditional variance-reduction methods
Laukkanen, P., E-mail: pekka.laukkanen@utu.fi [Department of Physics and Astronomy, University of Turku, FI-20014 Turku (Finland); Punkkinen, M.P.J., E-mail: marko.punkkinen@utu.fi [Department of Physics and Astronomy, University of Turku, FI-20014 Turku (Finland); Lahti, A. [Department of Physics and Astronomy, University of Turku, FI-20014 Turku (Finland); Puustinen, J. [Optoelectronics Research Centre, Tampere University of Technology, FI-33101 Tampere (Finland); Tuominen, M. [Department of Physics and Astronomy, University of Turku, FI-20014 Turku (Finland); Hilska, J. [Optoelectronics Research Centre, Tampere University of Technology, FI-33101 Tampere (Finland); Mäkelä, J.; Dahl, J.; Yasir, M. [Department of Physics and Astronomy, University of Turku, FI-20014 Turku (Finland); Kuzmin, M. [Department of Physics and Astronomy, University of Turku, FI-20014 Turku (Finland); Ioffe Physical-Technical Institute, Russian Academy of Sciences, St. Petersburg 194021, Russian Federation (Russian Federation); Osiecki, J.R.; Schulte, K. [The MAX IV laboratory, P. O. Box 118, Lund University, SE-221 00 Lund (Sweden); Guina, M. [Optoelectronics Research Centre, Tampere University of Technology, FI-33101 Tampere (Finland); Kokko, K. [Department of Physics and Astronomy, University of Turku, FI-20014 Turku (Finland)
2017-02-28
Highlights: • XPS is used to study bulk-like properties of GaAsBi crystals. • Surface effects are removed from XPS signal by an epitaxial AlAs cap film. • Local variation of Bi composition is found. • The result is consistent with photoluminescence and theoretical results. • Ga vacancies and Bi crystallites are suggested to be dominating defects. - Abstract: Epitaxial Bi-containing III–V crystals (III-V{sub 1-x}Bi{sub x}) have attracted increasing interest due to their potential in infrared applications. Atomic-scale characterization and engineering of bulk-like III-V{sub 1-x}Bi{sub x} properties (e.g., Bi incorporation and defect formation) are challenging but relevant to develop applications. Toward that target, we report here that the traditional surface-science measurement of photoelectron spectroscopy (PES) is a potential, non-destructive method to be combined in the studies of bulk-like properties, when surface effects are properly removed. We have investigated epitaxial GaAs{sub 1-x}Bi{sub x} films, capped by epitaxial AlAs layers, with high-resolution photoelectron spectroscopy. The Bi5d core-level spectra of GaAs{sub 1-x}Bi{sub x} together with ab-initio calculations give direct evidence of variation of Bi bonding environment in the lattice sites. The result agrees with photoluminescence (PL) measurement which shows that the studied GaAs{sub 1-x}Bi{sub x} films include local areas with higher Bi content, which contribute to PL but do not readily appear in x-ray diffraction (XRD). The measured and calculated Bi core-level shifts show also that Ga vacancies and Bi clusters are dominant defects.
Brasso, Rebecka L.; Chiaradia, André; Polito, Michael J.; Raya Rey, Andrea; Emslie, Steven D.
2015-01-01
Highlights: • Mercury concentrations documented for 10 species of penguins (26 breeding populations). • Mercury concentrations ⩽2.00 ppm in feathers from 18/26 penguin populations. • Trophic level calculations revealed source of population-level variation in mercury. • First documentation of geographic mercury ‘hotspots’ for penguin populations. - Abstract: The wide geographic distribution of penguins (Order Sphenisciformes) throughout the Southern Hemisphere provided a unique opportunity to use a single taxonomic group as biomonitors of mercury among geographically distinct marine ecosystems. Mercury concentrations were compared among ten species of penguins representing 26 geographically distinct breeding populations. Mercury concentrations were relatively low (⩽2.00 ppm) in feathers from 18/26 populations considered. Population-level differences in trophic level explained variation in mercury concentrations among Little, King, and Gentoo penguin populations. However, Southern Rockhopper and Magellanic penguins breeding on Staten Island, Tierra del Fuego, had the highest mercury concentrations relative to their conspecifics despite foraging at a lower trophic level. The concurrent use of stable isotope and mercury data allowed us to document penguin populations at the greatest risk of exposure to harmful concentrations of mercury as a result of foraging at a high trophic level or in geographic ‘hot spots’ of mercury availability
Kaliyaperumal, Venkatesan; Raphael, C. Jomon; Varghese, K. Mathew; Gopu, Paul; Sivakumar, S.; Boban, Minu; Raj, N. Arunai Nambi; Senthilnathan, K.; Babu, P. Ramesh
2017-01-01
Cone-beam computed tomography (CBCT) images are presently used for geometric verification for daily patient positioning. In this work, we have compared the images of CBCT with the images of conventional fan beam CT (FBCT) in terms of image quality and Hounsfield units (HUs). We also compared the dose calculated using CBCT with that of FBCT. Homogenous RW3 plates and Catphan phantom were scanned by FBCT and CBCT. In RW3 and Catphan phantom, percentage depth dose (PDD), profiles, isodose distributions (for intensity modulated radiotherapy plans), and calculated dose volume histograms were compared. The HU difference was within ± 20 HU (central region) and ± 30 HU (peripheral region) for homogeneous RW3 plates. In the Catphan phantom, the difference in HU was ± 20 HU in the central area and peripheral areas. The HU differences were within ± 30 HU for all HU ranges starting from −1000 to 990 in phantom and patient images. In treatment plans done with simple symmetric and asymmetric fields, dose difference (DD) between CBCT plan and FBCT plan was within 1.2% for both phantoms. In intensity modulated radiotherapy (IMRT) treatment plans, for different target volumes, the difference was <2%. This feasibility study investigated HU variation and dose calculation accuracy between FBCT and CBCT based planning and has validated inverse planning algorithms with CBCT. In our study, we observed a larger deviation of HU values in the peripheral region compared to the central region. This is due to the ring artifact and scatter contribution which may prevent the use of CBCT as the primary imaging modality for radiotherapy treatment planning. The reconstruction algorithm needs to be modified further for improving the image quality and accuracy in HU values. However, our study with TG-119 and intensity modulated radiotherapy test targets shows that CBCT can be used for adaptive replanning as the recalculation of dose with the anisotropic analytical algorithm is in full accord
共价键长的变化规律及计算%Variation Rule of Covalent Bond Length and Its Calculation Method
徐永群; 陈年友
2001-01-01
研究了共价键长的变化规律,提出了两个影响键长的参数,即配位体的半径与中心原子半径之比Rratio和由中心原子组成的基团的拓扑指数F2,用BP神经网络法逼近了50个、预测了11个简单无机分子中非含氢原子键的键长,其计算误差基本上在2pm以内。%The variation rule of covalent bond lengths is investigated.Two parameters which influence covalent bond lengths are presented: the radius ratio of the ligand to the centre atom and the topological index of the group of centre atom.With BP neural networks, 50 bond lengths have been approached and other 11 bond lengths have been forecasted. Errors of calculated bond lengths is almost within 2pm.
Datta, Soumendu, E-mail: soumendu@bose.res.in; Baral, Sayan; Mookerjee, Abhijit [Department of Condensed Matter Physics and Material Sciences, S.N. Bose National Centre for Basic Sciences, JD Block, Sector-III, Salt Lake City, Kolkata 700 098 (India); Kaphle, Gopi Chandra [Central Department of Physics, Tribhuvan University, Kathmandu (Nepal)
2015-08-28
Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nanostructures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band gaps have been studied in the case of the bi-doped (ZnO){sub 24} nanostructures with the impurity dopant atoms of the 3d late transition metals—Mn, Fe, Co, Ni, and Cu. To explore the morphology effect, three different structures of the host (ZnO){sub 24} nano-system, having different degrees of spatial confinement, have been considered: a two dimensional nanosheet, a one dimensional nanotube, and a finite cage-shaped nanocluster. The present study employs hybrid density functional theory to accurately describe the electronic structure of all the systems. It is shown here that the magnetic coupling between the two dopant atoms remains mostly anti-ferromagnetic in the course of changing the morphology from the sheet geometry to the cage-shaped geometry of the host systems, except for the case of energetically most stable bi-Mn doping, which shows a transition from ferromagnetic to anti-ferromagnetic coupling with decreasing aspect ratio of the host system. The effect of the shape change, however, has a significant effect on the overall band gap variations of both the pristine as well as all the bi-doped systems, irrespective of the nature of the dopant atoms and provides a means for easy tunability of their optoelectronic properties.
Frolov, Alexei M.
2018-03-01
The universal variational expansion for the non-relativistic three-body systems is explicitly constructed. This universal expansion can be used to perform highly accurate numerical computations of the bound state spectra in various three-body systems, including Coulomb three-body systems with arbitrary particle masses and electric charges. Our main interest is related to the adiabatic three-body systems which contain one bound electron and two heavy nuclei of hydrogen isotopes: the protium p, deuterium d and tritium t. We also consider the analogous (model) hydrogen ion ∞H2+ with the two infinitely heavy nuclei.
Zhang, B; Lee, S; Chen, S; Zhou, J; Prado, K; D’Souza, W; Yi, B [University of Maryland School of Medicine, Baltimore, MD (United States)
2016-06-15
Purpose: Monitoring the delivered dose is an important task for the adaptive radiotherapy (ART) and for determining time to re-plan. A software tool which enables automatic delivered dose calculation using cone-beam CT (CBCT) has been developed and tested. Methods: The tool consists of four components: a CBCT Colleting Module (CCM), a Plan Registration Moduel (PRM), a Dose Calculation Module (DCM), and an Evaluation and Action Module (EAM). The CCM is triggered periodically (e.g. every 1:00 AM) to search for newly acquired CBCTs of patients of interest and then export the DICOM files of the images and related registrations defined in ARIA followed by triggering the PRM. The PRM imports the DICOM images and registrations, links the CBCTs to the related treatment plan of the patient in the planning system (RayStation V4.5, RaySearch, Stockholm, Sweden). A pre-determined CT-to-density table is automatically generated for dose calculation. Current version of the DCM uses a rigid registration which regards the treatment isocenter of the CBCT to be the isocenter of the treatment plan. Then it starts the dose calculation automatically. The AEM evaluates the plan using pre-determined plan evaluation parameters: PTV dose-volume metrics and critical organ doses. The tool has been tested for 10 patients. Results: Automatic plans are generated and saved in the order of the treatment dates of the Adaptive Planning module of the RayStation planning system, without any manual intervention. Once the CTV dose deviates more than 3%, both email and page alerts are sent to the physician and the physicist of the patient so that one can look the case closely. Conclusion: The tool is capable to perform automatic dose tracking and to alert clinicians when an action is needed. It is clinically useful for off-line adaptive therapy to catch any gross error. Practical way of determining alarming level for OAR is under development.
Villeret, O.
1985-04-01
An algorithm is developed for the purpose of compter treatment planning of electron therapy. The method uses experimental absorbed dose distribution data in the irradiated medium for electron beams in the 8-20 MeV range delivered by the Sagittaire linear accelerator (study of central axis depth dose, beam profiles) in various geometrical conditions. Experimental verification of the computer program showed agreement with 2% between dose measurement and computer calculation [fr
Raikes, S. A.
1978-01-01
The compressional velocity within the upper mantle beneath Southern California is investigated through observations of the dependence of teleseismic P-delays at all stations of the array on the distance and azimuth to the event. The variation of residuals with azimuth was found to be as large as 1.3 sec at a single station; the delays were stable as a function of time, and no evidence was found for temporal velocity variations related to seismic activity in the area. These delays were used in the construction of models for the upper mantle P-velocity structure to depths of 150 km, both by ray tracing and inversion techniques. The models exhibit considerable lateral heterogeneity including a region of low velocity beneath the Imperial Valley, and regions of increased velocity beneath the Sierra Nevada and much of the Transverse Ranges. The development is described of a technique for the experimental determination of post-shock temperatures, and its application to several metals and silicates shocked to pressures in the range 5 to 30 GPa. The technique utilizes an infra-red radiation detector to determine the brightness temperature of the free surface of the sample after the shock wave has passed through it.
M. Khosravi
2013-08-01
Full Text Available The diurnal variation of HOCl and the related species ClO, HO2 and HCl measured by satellites has been compared with the results of a one-dimensional photochemical model. The study compares the data from various limb-viewing instruments with model simulations from the middle stratosphere to the lower mesosphere. Data from three sub-millimetre instruments and two infrared spectrometers are used, namely from the Sub-Millimetre Radiometer (SMR on board Odin, the Microwave Limb Sounder (MLS on board Aura, the Superconducting Submillimeter-wave Limb-Emission Sounder (SMILES on the International Space Station, the Michelson Interferometer for Passive Atmospheric Sounding (MIPAS on board ENVISAT, and the Atmospheric Chemistry Experiment Fourier Transform Spectrometer (ACE-FTS on board SCISAT. Inter-comparison of the measurements from instruments on sun-synchronous satellites (SMR, MLS, MIPAS and measurements from solar occultation instruments (ACE-FTS is challenging since the measurements correspond to different solar zenith angles (or local times. However, using a model which covers all solar zenith angles and data from the SMILES instrument which measured at all local times over a period of several months provides the possibility to verify the model and to indirectly compare the diurnally variable species. The satellite data were averaged for latitudes of 20° S to 20° N for the SMILES observation period from November 2009 to April 2010 and were compared at three altitudes: 35, 45 and 55 km. Besides presenting the SMILES data, the study also shows a first comparison of the latest MLS data (version 3.3 of HOCl, ClO, and HO2 with other satellite observations, as well as a first evaluation of HO2 observations made by Odin/SMR. The MISU-1D model has been carefully initialised and run for conditions and locations of the observations. The diurnal cycle features for the species investigated here are generally well reproduced by the model. The satellite
Aksenov, Andrey; Malysheva, Anna
2018-03-01
The analytical solution of one of the urgent problems of modern hydromechanics and heat engineering about the distribution of gas and liquid phases along the channel cross-section, the thickness of the annular layer and their connection with the mass content of the gas phase in the gas-liquid flow is given in the paper.The analytical method is based on the fundamental laws of theoretical mechanics and thermophysics on the minimum of energy dissipation and the minimum rate of increase in the system entropy, which determine the stability of stationary states and processes. Obtained dependencies disclose the physical laws of the motion of two-phase media and can be used in hydraulic calculations during the design and operation of refrigeration and air conditioning systems.
Aksenov Andrey
2018-01-01
Full Text Available The analytical solution of one of the urgent problems of modern hydromechanics and heat engineering about the distribution of gas and liquid phases along the channel cross-section, the thickness of the annular layer and their connection with the mass content of the gas phase in the gas-liquid flow is given in the paper.The analytical method is based on the fundamental laws of theoretical mechanics and thermophysics on the minimum of energy dissipation and the minimum rate of increase in the system entropy, which determine the stability of stationary states and processes. Obtained dependencies disclose the physical laws of the motion of two-phase media and can be used in hydraulic calculations during the design and operation of refrigeration and air conditioning systems.
Brasso, Rebecka L; Chiaradia, André; Polito, Michael J; Raya Rey, Andrea; Emslie, Steven D
2015-08-15
The wide geographic distribution of penguins (Order Sphenisciformes) throughout the Southern Hemisphere provided a unique opportunity to use a single taxonomic group as biomonitors of mercury among geographically distinct marine ecosystems. Mercury concentrations were compared among ten species of penguins representing 26 geographically distinct breeding populations. Mercury concentrations were relatively low (⩽2.00ppm) in feathers from 18/26 populations considered. Population-level differences in trophic level explained variation in mercury concentrations among Little, King, and Gentoo penguin populations. However, Southern Rockhopper and Magellanic penguins breeding on Staten Island, Tierra del Fuego, had the highest mercury concentrations relative to their conspecifics despite foraging at a lower trophic level. The concurrent use of stable isotope and mercury data allowed us to document penguin populations at the greatest risk of exposure to harmful concentrations of mercury as a result of foraging at a high trophic level or in geographic 'hot spots' of mercury availability. Copyright © 2015 Elsevier Ltd. All rights reserved.
Kim, Jae Cheon; Kim, Soon Young; Kim, Yong Kyun; Kim, Jong Kyung
2006-01-01
The output current of an ionization chamber is directly connected with the size of the active volume and ion-pair distribution in air volume. Their accurate assessments are significantly important in order to analyze the design characteristics of an ionization chamber and interpret the measurements with it. It has been generally assumed that ion-pairs are generated uniformly in air volume for simplicity although they are not uniformly distributed due to various source and geometry conditions. Ion-pair distribution is mainly dependent on the irradiation source conditions, while active volume is deeply related to the ionization chamber design. Therefore, such assumption should be examined if the ion-pair distribution affects real output current of the active volume defined by electric field. A new analytical approach considering both electric field and ion-pair nonuniformity has been proposed to analyze accurately the design characteristics of an ionization chamber and interpretation of measurements with it. The angular dependence analysis was carried out to validate the new concept for calculation of output current
HNC variational calculations of boson matter
Lantto, L.J.; Jackson, A.D.; Siemens, P.J.
1977-01-01
A simple and reliable numerical technique is given for determining the two-body distribution function which minimizes the HNC energy of boson matter. Numerical results are presented for the neutron matter homework problem and the 4 He Lennard-Jones potential. The resulting distribution function is found to have proper asymptotic behaviour and yields reasonable binding energies. (Auth.)
Álvaro J. Back
2007-04-01
Full Text Available Valores de evapotranspiração de referência foram calculados em intervalos de um, cinco, dez, quinze dias e mensal. Foram utilizados dados meteorológicos da Estação Meteorológica de Urussanga - SC (latitude 28°31'S, longitude 49°19'W referentes ao período de 1981 a 2004. A evapotranspiração de referência foi calculada pelo método de Penman-Monteith com base nas médias das variáveis meteorológicas dos diferentes períodos estudados. Observou-se que não houve diferenças significativas nas médias de evapotranspiração calculadas nos diversos intervalos de tempo. No entanto, houve diferenças significativas na dispersão dos valores em torno da média. Para valores diários, foi obtido coeficiente de variação (C.V. entre 30 e 40%, e para valores mensais, variou entre 6% e 12%. Observou-se, também, que os dados de evapotranspiração se ajustaram à distribuição Beta, e assim foram estimados, para cada mês, os valores de evapotranspiração de referência com probabilidades de 5; 10; 25; 50; 75; 90 e 95%.Reference evapotranspiration values were calculated for time interval of one, five, ten, fifteen days and monthly. Meteorological series data from 1981 to 2004 from Urussanga Weather Station (latitude 28°31'S, longitude 49°19'W were used to calculate reference evapotranspiration with Penman-Monteith method with mean of meteorological variables for every time intervals. No difference was observed in average reference evapotranspiration computed in all time steps. However, some difference in variations of data around the average was observed. For daily value, the variation coefficient varies from 30 to 40% and for monthly values de coefficient variation varied from 6 to 12%. It was observed that the reference evapotranspirations adjusted very well to Beta distribution probability, and the reference evapotranspiration with probability of 5; 10; 25; 50; 75; 90 e 95% was estimated.
Changala, P. Bryan, E-mail: bryan.changala@colorado.edu; Baraban, Joshua H.; Field, Robert W. [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Stanton, John F. [Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, Texas 78712 (United States); Merer, Anthony J. [Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan and Department of Chemistry, University of British Columbia, Vancouver, British Columbia V6T 1Z1 (Canada)
2014-01-14
Reduced dimension variational calculations have been performed for the rovibrational level structure of the S{sub 1} state of acetylene. The state exhibits an unusually complicated level structure, for various reasons. First, the potential energy surface has two accessible conformers, trans and cis. The cis conformer lies about 2700 cm{sup −1} above the trans, and the barrier to cis-trans isomerization lies about 5000 cm{sup −1} above the trans minimum. The trans vibrations ν{sub 4} (torsion) and ν{sub 6} (asym. bend) interact very strongly by Darling-Dennison and Coriolis resonances, such that their combination levels and overtones form polyads with unexpected structures. Both conformers exhibit very large x{sub 36} cross-anharmonicity since the pathway to isomerization is a combination of ν{sub 6} and ν{sub 3} (sym. bend). Near the isomerization barrier, the vibrational levels show an even-odd K-staggering of their rotational levels as a result of quantum mechanical tunneling through the barrier. The present calculations address all of these complications, and reproduce the observed K-structures of the bending and C–C stretching levels with good qualitative accuracy. It is expected that they will assist with the assignment of the irregular patterns near the isomerization barrier.
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...
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.)
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
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)
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...
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...
Leijala, Ulpu; Björkqvist, Jan-Victor; Johansson, Milla M.; Pellikka, Havu
2017-04-01
Future coastal management continuously strives for more location-exact and precise methods to investigate possible extreme sea level events and to face flooding hazards in the most appropriate way. Evaluating future flooding risks by understanding the behaviour of the joint effect of sea level variations and wind waves is one of the means to make more comprehensive flooding hazard analysis, and may at first seem like a straightforward task to solve. Nevertheless, challenges and limitations such as availability of time series of the sea level and wave height components, the quality of data, significant locational variability of coastal wave height, as well as assumptions to be made depending on the study location, make the task more complicated. In this study, we present a statistical method for combining location-specific probability distributions of water level variations (including local sea level observations and global mean sea level rise) and wave run-up (based on wave buoy measurements). The goal of our method is to obtain a more accurate way to account for the waves when making flooding hazard analysis on the coast compared to the approach of adding a separate fixed wave action height on top of sea level -based flood risk estimates. As a result of our new method, we gain maximum elevation heights with different return periods of the continuous water mass caused by a combination of both phenomena, "the green water". We also introduce a sensitivity analysis to evaluate the properties and functioning of our method. The sensitivity test is based on using theoretical wave distributions representing different alternatives of wave behaviour in relation to sea level variations. As these wave distributions are merged with the sea level distribution, we get information on how the different wave height conditions and shape of the wave height distribution influence the joint results. Our method presented here can be used as an advanced tool to minimize over- and
Variational transition state theory
Truhlar, D.G.
1986-01-01
This project is concerned with the development and applications of generalized transition state theory and multidimensional tunneling approximations to chemical reaction rates. They have developed and implemented several practical versions of variational transition state theory (VTST), namely canonical variational theory (CVT), improved canonical variational theory (ICVT), and microcanonical variational theory (μVT). They have also developed and implemented several accurate multidimensional semiclassical tunneling approximations, the most accurate of which are the small-curvature semiclassical adiabatic (SCSA), large-curvature version-3 (LC3), and least-action (LA) approximations. They have applied the methods to thermal rate constants, using transmission coefficients based on ground-state tunneling, and they have also presented and applied adiabatic and diabatic extensions to calculated rate constants for vibrationally excited reactants. Their general goal is to develop accurate methods for calculating chemical reaction rate constants that remain practical even for reasonably complicated molecules. The approximations mentioned above yield rate constants for systems whose potential energy surface is known or assumed. Thus a second, equally important aspect of their work is the determination or modeling, semi-empirically and/or from electronic structure calculations, of potential energy surfaces
Moiseiwitsch, B L
2004-01-01
This graduate-level text's primary objective is to demonstrate the expression of the equations of the various branches of mathematical physics in the succinct and elegant form of variational principles (and thereby illuminate their interrelationship). Its related intentions are to show how variational principles may be employed to determine the discrete eigenvalues for stationary state problems and to illustrate how to find the values of quantities (such as the phase shifts) that arise in the theory of scattering. Chapter-by-chapter treatment consists of analytical dynamics; optics, wave mecha
A survey of variational principles
Lewins, J.D.
1993-01-01
In this article survey of variational principles has been given. Variational principles play a significant role in mathematical theory with emphasis on the physical aspects. There are two principals used i.e. to represent the equation of the system in a succinct way and to enable a particular computation in the system to be carried out with greater accuracy. The survey of variational principles has ranged widely from its starting point in the Lagrange multiplier to optimisation principles. In an age of digital computation, these classic methods can be adapted to improve such calculations. We emphasize particularly the advantage of basic finite element methods on variational principles. (A.B.)
Nuclear Research Center IRT reactor dynamics calculation
Aleman Fernandez, J.R.
1990-01-01
The main features of the code DIRT, for dynamical calculations are described in the paper. With the results obtained by the program, an analysis of the dynamic behaviour of the Research Reactor IRT of the Nuclear Research Center (CIN) is performed. Different transitories were considered such as variation of the system reactivity, coolant inlet temperature variation and also variations of the coolant velocity through the reactor core. 3 refs
Pernot, Dominique
2014-01-01
Les derniers romans de Gabriel Josipovici offrent beaucoup de variété, allant de la parodie, de la fiction comique légère, dans Only Joking et Making Mistakes, à des sujets plus graves, plus personnels, ontologiques. Dans un court roman, Everything Passes, et dans un roman majeur, Goldberg: Variations, le lecteur est amené à se poser des questions sur la nature mystérieuse de la réalité, qui est, trop souvent, acceptée sans conteste par de nombreux roma...
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)
Kobayashi, Sofie; Berge, Maria; Grout, Brian William Wilson
2017-01-01
This study contributes towards a better understanding of learning dynamics in doctoral supervision by analysing how learning opportunities are created in the interaction between supervisors and PhD students, using the notion of experiencing variation as a key to learning. Empirically, we have based...... the study on four video-recorded sessions, with four different PhD students and their supervisors, all from life sciences. Our analysis revealed that learning opportunities in the supervision sessions concerned either the content matter of research (for instance, understanding soil structure......), or the research methods— more specifically how to produce valid results. Our results illustrate how supervisors and PhD students create a space of learning together in their particular discipline by varying critical aspects of their research in their discussions. Situations where more openended research issues...
Variationally-optimized muffin-tin potentials for band calculations
Pant, M.M.
1979-09-01
A method is suggested to determine the best local periodic crystal potential V(r) by minimizing the Hartree-Fock expectation value of the energy. The explicit form of the integral equation for the local exchange potential is obtained for the special case of the Muffin-tin aproximation. (author)
Variational Monte Carlo calculations of nuclear ground states
Wiringa, R.B.
1990-01-01
A major goal in nuclear physics is to understand how nuclear structure comes about from the underlying interactions between nucleons. This requires modelling nuclei as collections of strongly interacting nucleons. We start with realistic nucleon-nucleon potentials, supplemented with consistent three-nucleon potentials and two-body electroweak current operators, and try to predict nuclear ground properties, such as the binding energy, density and momentum distributions, and electromagnetic form factors. We also seek to predict other properties of nuclei such as excited states and low-energy reactions. 21 refs., 14 figs., 5 tabs
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,...
Construction of A Trial Function In The Variational Procedure of ...
A form of variational method for calculating the ground state energy of a quantum mechanical system is considered. The method is based on a systematic construction of a trial variational function at each step of the calculation of the ground state energy. The construction involves introducing more variational parameters to ...
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
Calculation of gas turbine characteristic
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.
Geographic Variation in Medicare Spending Dashboard
U.S. Department of Health & Human Services — The Geographic Variation Dashboards present Medicare fee-for-service per-capita spending at the state and county level in an interactive format. We calculated the...
Heterogeneous Calculation of {epsilon}
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.
Heterogeneous Calculation of ε
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
A survey of variational principles
Lewins, J.D.
1993-01-01
The survey of variational principles has ranged widely from its starting point in the Lagrange multiplier to optimisation principles. In an age of digital computation, these classic methods can be adapted to improve such calculations. We emphasize particularly the advantage of basing finite element methods on variational principles, especially if, as maximum and minimum principles, these can provide bounds and hence estimates of accuracy. The non-symmetric (and hence stationary rather than extremum principles) are seen however to play a significant role in optimisation theory. (Orig./A.B.)
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.)
Pressure calculations in nanochannel gas flows
Kim, J.H.; Frijns, A.J.H.; Nedea, S.V.; Steenhoven, van A.A.; Frijns, A.J.H.; Valougeorgis, D.; Colin, S.; Baldas, L.
2012-01-01
In this research, pressure driven flow within a nanochannel is studied for argon in rarefied gas states. A Molecular Dynamics simulation is used to resolve the density and stress variations. Normal stress calculations are based on Irving-Kirkwood method, which divides the stress tensor into its
Electronics Environmental Benefits Calculator
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,...
Electrical installation calculations basic
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
Electrical installation calculations advanced
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
Radar Signature Calculation Facility
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...
Waste Package Lifting Calculation
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
Factors influencing variation in dentist service rates.
Grembowski, D; Milgrom, P; Fiset, L
1990-01-01
In the previous article, we calculated dentist service rates for 200 general dentists based on a homogeneous, well-educated, upper-middle-class population of patients. Wide variations in the rates were detected. In this analysis, factors influencing variation in the rates were identified. Variation in rates for categories of dental services was explained by practice characteristics, patient exposure to fluoridated water supplies, and non-price competition in the dental market. Rates were greatest in large, busy practices in markets with high fees. Older practices consistently had lower rates across services. As a whole, these variables explained between 5 and 30 percent of the variation in the rates.
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
Uneconomical top calculation method
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
Variational principles for locally variational forms
Brajercik, J.; Krupka, D.
2005-01-01
We present the theory of higher order local variational principles in fibered manifolds, in which the fundamental global concept is a locally variational dynamical form. Any two Lepage forms, defining a local variational principle for this form, differ on intersection of their domains, by a variationally trivial form. In this sense, but in a different geometric setting, the local variational principles satisfy analogous properties as the variational functionals of the Chern-Simons type. The resulting theory of extremals and symmetries extends the first order theories of the Lagrange-Souriau form, presented by Grigore and Popp, and closed equivalents of the first order Euler-Lagrange forms of Hakova and Krupkova. Conceptually, our approach differs from Prieto, who uses the Poincare-Cartan forms, which do not have higher order global analogues
Dose calculation for electrons
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.)
CONDOR: neutronic code for fuel elements calculation with rods
Villarino, E.A.
1990-01-01
CONDOR neutronic code is used for the calculation of fuel elements formed by fuel rods. The method employed to obtain the neutronic flux is that of collision probabilities in a multigroup scheme on two-dimensional geometry. This code utilizes new calculation algorithms and normalization of such collision probabilities. Burn-up calculations can be made before the alternative of applying variational methods for response flux calculations or those corresponding to collision normalization. (Author) [es
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
Radioactive cloud dose calculations
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
Variation and Mathematics Pedagogy
Leung, Allen
2012-01-01
This discussion paper put forwards variation as a theme to structure mathematical experience and mathematics pedagogy. Patterns of variation from Marton's Theory of Variation are understood and developed as types of variation interaction that enhance mathematical understanding. An idea of a discernment unit comprising mutually supporting variation…
Elsgolc, L E; Stark, M
1961-01-01
Calculus of Variations aims to provide an understanding of the basic notions and standard methods of the calculus of variations, including the direct methods of solution of the variational problems. The wide variety of applications of variational methods to different fields of mechanics and technology has made it essential for engineers to learn the fundamentals of the calculus of variations. The book begins with a discussion of the method of variation in problems with fixed boundaries. Subsequent chapters cover variational problems with movable boundaries and some other problems; sufficiency
Handout on shielding calculation
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)
Unit Cost Compendium Calculations
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...
PHYSICOCHEMICAL PROPERTY CALCULATIONS
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...
Magnetic Field Grid Calculator
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...
Intercavitary implants dosage calculation
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
Casio Graphical Calculator Project.
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)
Small portable speed calculator
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.
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...
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)
IRIS core criticality calculations
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)
Current interruption transients calculation
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,
Source and replica calculations
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
Shielding calculations using FLUKA
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)
Variational transition-state theory
Truhlar, D.G.; Garrett, B.C.
1980-01-01
A general introduction to and some results from studies of a procedure called variational transition-state theory are presented. A fundamental assumption of this theory is that the net rate of forward reaction at equilibrium equals the equilibrium flux in the product direction through the transition state where the transition state is a surface in phase space dividing reactants from products. Classical generalized-transition-state-theory calculations for nine collinear systems are compared to classical trajectory calculations. This new technique should provide useful insight into the successes and failures of the conventional theory and useful quantitative estimates of possible errors on the predictions of conventional transition-state theory. This should also contribute to a more accurate theory now available for the practical calculations of chemical reaction rates and thermochemical and structural interpretations of rate processes
Calculation of integral parameters sensitivity in fast reactors
Renke, C.A.C.
1981-01-01
The variational formulation, incorporated to VARI-1D computer code is used the sensitivity calculations. At a first stage the direct method was also used with the objective of establishing a parallel between the two methods.(E.G.) [pt
Continuous reactivity calculation for subcritical system
Silva, Cristiano; Goncalves, Alessandro C.; Martinez, Aquilino S.; Silva, Fernando C. da
2011-01-01
With the rise of a new generation of nuclear reactors as for existence the ADS (Accelerator-Driven System), it is important to have a fast and accurate prediction of the variation in reactivity during a possible variation in the intensity of external sources. This paper presents a formulation for the calculation of reactivity in subcritical systems using the inverse method related only to nuclear power derivatives. One of the applications of the proposed method is the possibility of developing reactimeters that allow the continuous monitoring of subcritical systems. (author)
Continuous reactivity calculation for subcritical system
Silva, Cristiano; Goncalves, Alessandro C.; Martinez, Aquilino S.; Silva, Fernando C. da, E-mail: cristiano@herzeleid.net, E-mail: aquilino@lmp.ufrj.br, E-mail: fernando@con.ufrj.br [Coordenacao dos Programas de Pos-Graduacao em Engenharia (PEN/COPPE/UFRJ), Rio de Janeiro, RJ (Brazil). Programa de Engenharia Nuclear; Palma, Daniel A.P., E-mail: dapalma@cnen.gov.br [Comissao Nacional de Energia Nuclear (CNEN), Rio de Janeiro, RJ (Brazil)
2011-07-01
With the rise of a new generation of nuclear reactors as for existence the ADS (Accelerator-Driven System), it is important to have a fast and accurate prediction of the variation in reactivity during a possible variation in the intensity of external sources. This paper presents a formulation for the calculation of reactivity in subcritical systems using the inverse method related only to nuclear power derivatives. One of the applications of the proposed method is the possibility of developing reactimeters that allow the continuous monitoring of subcritical systems. (author)
Using the Screened Coulomb Potential to Illustrate the Variational Method
Zuniga, Jose; Bastida, Adolfo; Requena, Alberto
2012-01-01
The screened Coulomb potential, or Yukawa potential, is used to illustrate the application of the single and linear variational methods. The trial variational functions are expressed in terms of Slater-type functions, for which the integrals needed to carry out the variational calculations are easily evaluated in closed form. The variational…
Uncertainty calculations made easier
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)
Application of generalized perturbation theory to flux disadvantage factor calculations
Sallam, O.H.; Akimov, I.S.; Naguib, K.; Hamouda, I.
1979-01-01
The possibility of using the generalized perturbation theory to calculate the perturbation of the flux disadvantage factors of reactor cell, resulting from the variation of the cell parameters, is studied. For simplicity the one-group diffusion approximation is considered. All necessary equations are derived for variations both of the cell dimensions. Numerical results are presented in the paper
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.
Elsgolc, Lev D
2007-01-01
This concise text offers both professionals and students an introduction to the fundamentals and standard methods of the calculus of variations. In addition to surveys of problems with fixed and movable boundaries, it explores highly practical direct methods for the solution of variational problems.Topics include the method of variation in problems with fixed boundaries; variational problems with movable boundaries and other problems; sufficiency conditions for an extremum; variational problems of constrained extrema; and direct methods of solving variational problems. Each chapter features nu
Daylight calculations in practice
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...
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...
Calculation Methods for Wallenius’ Noncentral Hypergeometric Distribution
Fog, Agner
2008-01-01
Two different probability distributions are both known in the literature as "the" noncentral hypergeometric distribution. Wallenius' noncentral hypergeometric distribution can be described by an urn model without replacement with bias. Fisher's noncentral hypergeometric distribution...... is the conditional distribution of independent binomial variates given their sum. No reliable calculation method for Wallenius' noncentral hypergeometric distribution has hitherto been described in the literature. Several new methods for calculating probabilities from Wallenius' noncentral hypergeometric...... distribution are derived. Range of applicability, numerical problems, and efficiency are discussed for each method. Approximations to the mean and variance are also discussed. This distribution has important applications in models of biased sampling and in models of evolutionary systems....
Three recent TDHF calculations
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
Fission neutron multiplicity calculations
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
Lattice cell burnup calculation
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
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)
Comparative Study of Daylighting Calculation Methods
Mandala Ariani
2018-01-01
Full Text Available The aim of this study is to assess five daylighting calculation method commonly used in architectural study. The methods used include hand calculation methods (SNI/DPMB method and BRE Daylighting Protractors, scale models studied in an artificial sky simulator and computer programs using Dialux and Velux lighting software. The test room is conditioned by the uniform sky conditions, simple room geometry with variations of the room reflectance (black, grey, and white color. The analyses compared the result (including daylight factor, illumination, and coefficient of uniformity value and examines the similarity and contrast the result different. The color variations trial is used to analyses the internally reflection factor contribution to the result.
Efficient pseudospectral methods for density functional calculations
Murphy, R. B.; Cao, Y.; Beachy, M. D.; Ringnalda, M. N.; Friesner, R. A.
2000-01-01
Novel improvements of the pseudospectral method for assembling the Coulomb operator are discussed. These improvements consist of a fast atom centered multipole method and a variation of the Head-Gordan J-engine analytic integral evaluation. The details of the methodology are discussed and performance evaluations presented for larger molecules within the context of DFT energy and gradient calculations. (c) 2000 American Institute of Physics
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)
Cardiovascular risk calculation
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 ...
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
Hypervelocity impact cratering calculations
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.
Languages for structural calculations
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
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.
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
Equilibrium fission model calculations
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
Malinowska , Agnieszka B.; Torres , Delfim
2014-01-01
International audience; Introduces readers to the treatment of the calculus of variations with q-differences and Hahn difference operators Provides the reader with the first extended treatment of quantum variational calculus Shows how the techniques described can be applied to economic models as well as other mathematical systems This Brief puts together two subjects, quantum and variational calculi by considering variational problems involving Hahn quantum operators. The main advantage of it...
Bilateral renal artery variation
Üçerler, Hülya; Üzüm, Yusuf; İkiz, Z. Aslı Aktan
2014-01-01
Each kidney is supplied by a single renal artery, although renal artery variations are common. Variations of the renal arteryhave become important with the increasing number of renal transplantations. Numerous studies describe variations in renalartery anatomy. Especially the left renal artery is among the most critical arterial variations, because it is the referred side forresecting the donor kidney. During routine dissection in a formalin fixed male cadaver, we have found a bilateral renal...
John R. Jones; Norbert V. DeByle
1985-01-01
The broad genotypic variability in quaking aspen (Populus tremuloides Michx.), that results in equally broad phenotypic variability among clones is important to the ecology and management of this species. This chapter considers principles of aspen genetics and variation, variation in aspen over its range, and local variation among clones. For a more...
Janssen, B.; van Kranenburg, P.
2014-01-01
Variation in music can be caused by different phenomena: conscious, creative manipulation of musical ideas; but also unconscious variation during music recall. It is the latter phenomenon that we wish to study: variation which occurs in oral transmission, in which a melody is taught without the help
Variational principles for dissipative waves
Dodin, I. Y.; Ruiz, D. E.
2016-10-01
Variational methods are a powerful tool in plasma theory. However, their applications are typically restricted to conservative systems or require doubling of variables, which often contradicts the purpose of the variational approach altogether. We show that these restrictions can be relaxed for some classes of dynamical systems that are of practical interest in plasma physics, particularly including dissipative plasma waves. Applications will be discussed to calculating dispersion relations and modulational dynamics of individual plasma waves and wave ensembles. The work was supported by the NNSA SSAA Program through DOE Research Grant No. DE-NA0002948, by the U.S. DOE through Contract No. DE-AC02-09CH11466, and by the U.S. DOD NDSEG Fellowship through Contract No. 32-CFR-168a.
Calculation of the inter-nuclei separation of HD+
Zhu Zhousen; Shi Miangong; Tang Ayou; Yang Baifang; Miao Jingwei
1993-01-01
With the Ritz variational principle, the authors calculate the inter nuclei separation of the HD + molecular ion, and introduces a method to calculate the inter nuclei separations of other simple non-symmetry two-atom molecular ions. One way to work out the trial wave function is provided
Unambiguous results from variational matrix Pade approximants
Pindor, Maciej.
1979-10-01
Variational Matrix Pade Approximants are studied as a nonlinear variational problem. It is shown that although a stationary value of the Schwinger functional is a stationary value of VMPA, the latter has also another stationary value. It is therefore proposed that instead of looking for a stationary point of VMPA, one minimizes some non-negative functional and then one calculates VMPA at the point where the former has the absolute minimum. This approach, which we call the Method of the Variational Gradient (MVG) gives unambiguous results and is also shown to minimize a distance between the approximate and the exact stationary values of the Schwinger functional
Variational theory of nuclear and neutron matter
Pandharipande, V.R.; Wiringa, R.B.
1989-06-01
In these lectures we will discuss attempts to solve the A = 3 to ∞ nuclear many-body problems with the variational method. We choose the form of a variational wave function Χ v (1, 2 hor-ellipsis A) to describe the ground state. The Χ v and the ground-state energy E v are obtained by minimizing E v = left-angle Χ v |H|Χ v right-angle/left-angle Χ v |Χ v right-angle with respect to variations in Χ v . If the form of the variational wave function is chosen properly we can expect Χ v ∼ Χ 0 and E v ∼ E 0 where Χ 0 and E 0 are the exact ground-state wave function and energy. In general E v ≥ E 0 in variational calculations. 63 refs., 11 figs
Some calculations of the failure statistics of coated fuel particles
Martin, D.G.; Hobbs, J.E.
1977-03-01
Statistical variations of coated fuel particle parameters were considered in stress model calculations and the resulting particle failure fraction versus burn-up evaluated. Variations in the following parameters were considered simultaneously: kernel diameter and porosity, thickness of the buffer, seal, silicon carbide and inner and outer pyrocarbon layers, which were all assumed to be normally distributed, and the silicon carbide fracture stress which was assumed to follow a Weibull distribution. Two methods, based respectively on random sampling and convolution of the variations were employed and applied to particles manufactured by Dragon Project and RFL Springfields. Convolution calculations proved the more satisfactory. In the present calculations variations in the silicon carbide fracture stress caused the greatest spread in burn-up for a given change in failure fraction; kernel porosity is the next most important parameter. (author)
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)
Calculation of projected ranges
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.)
Spallation reactions: calculations
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.)
Performance assessment calculational exercises
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
Calculation of coolant temperature sensitivity related to thermohydraulic parameters
Silva, F.C. da; Andrade Lima, F.R. de
1985-01-01
It is verified the viability to apply the generalized Perturbation Theory (GPT) in the calculation of sensitivity for thermal-hydraulic problems. It was developed the TEMPERA code in FORTRAN-IV to transient calculations in the axial temperature distribution in a channel of PWR reactor and the associated importance function, as well as effects of variations of thermalhydraulic parameters in the coolant temperature. The results are compared with one which were obtained by direct calculation. (M.C.K.) [pt
Cisneros, G. Andrés; Piquemal, Jean-Philip; Darden, Thomas A.
2006-11-01
The simulation of biological systems by means of current empirical force fields presents shortcomings due to their lack of accuracy, especially in the description of the nonbonded terms. We have previously introduced a force field based on density fitting termed the Gaussian electrostatic model-0 (GEM-0) J.-P. Piquemal et al. [J. Chem. Phys. 124, 104101 (2006)] that improves the description of the nonbonded interactions. GEM-0 relies on density fitting methodology to reproduce each contribution of the constrained space orbital variation (CSOV) energy decomposition scheme, by expanding the electronic density of the molecule in s-type Gaussian functions centered at specific sites. In the present contribution we extend the Coulomb and exchange components of the force field to auxiliary basis sets of arbitrary angular momentum. Since the basis functions with higher angular momentum have directionality, a reference molecular frame (local frame) formalism is employed for the rotation of the fitted expansion coefficients. In all cases the intermolecular interaction energies are calculated by means of Hermite Gaussian functions using the McMurchie-Davidson [J. Comput. Phys. 26, 218 (1978)] recursion to calculate all the required integrals. Furthermore, the use of Hermite Gaussian functions allows a point multipole decomposition determination at each expansion site. Additionally, the issue of computational speed is investigated by reciprocal space based formalisms which include the particle mesh Ewald (PME) and fast Fourier-Poisson (FFP) methods. Frozen-core (Coulomb and exchange-repulsion) intermolecular interaction results for ten stationary points on the water dimer potential-energy surface, as well as a one-dimensional surface scan for the canonical water dimer, formamide, stacked benzene, and benzene water dimers, are presented. All results show reasonable agreement with the corresponding CSOV calculated reference contributions, around 0.1 and 0.15kcal/mol error for
Statistical calculation of hot channel factors
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
Accurate quantum chemical calculations
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.
Zero Temperature Hope Calculations
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
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
Calculations in furnace technology
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
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
Weldon Spring dose calculations
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
Configuration space Faddeev calculations
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
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
Shielding calculations for NET
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
Variational method for lattice spectroscopy with ghosts
Burch, Tommy; Hagen, Christian; Gattringer, Christof; Glozman, Leonid Ya.; Lang, C.B.
2006-01-01
We discuss the variational method used in lattice spectroscopy calculations. In particular we address the role of ghost contributions which appear in quenched or partially quenched simulations and have a nonstandard euclidean time dependence. We show that the ghosts can be separated from the physical states. Our result is illustrated with numerical data for the scalar meson
Solar wind velocity and geomagnetic moment variations
Kalinin, Yu.D.; Rozanova, T.S.
1982-01-01
The mean year values of the solar wind velocity have been calculated from the mean-year values of a geomagnetic activity index am according to the Svalgard equation of regression for the pe-- riod from 1930 to 1960. For the same years the values of the geomagnetic moment M and separately of its ''inner'' (causes of which'' are inside the Earth) and ''external'' (causes of which are outside the Earth) parts have been calculated from the mean year data of 12 magnetic observatories. The proof of the presence of the 11-year variation in the moment M has been obtained. It is concluded that the 11-year variations in M result from the variations of the solar wind velocity
Ponta, Fernando; Ferreira, Fabiana
2001-07-01
This paper applies the finite element method for the calculation of line magnetic field transversal profile using own routine calculation. Using a real case, simulations were performed under various conditions gathering distortion elements, obtaining the field profile. By analysing these results conclusions are drawing related to the changes produced by the distortions on the magnetic field configuration and evaluations of the surrounding elements influence are evaluated.
Generalized perturbation theory in DRAGON: application to CANDU cell calculations
Courau, T.; Marleau, G.
2001-01-01
Generalized perturbation theory (GPT) in neutron transport is a means to evaluate eigenvalue and reaction rate variations due to small changes in the reactor properties (macroscopic cross sections). These variations can be decomposed in two terms: a direct term corresponding to the changes in the cross section themselves and an indirect term that takes into account the perturbations in the neutron flux. As we will show, taking into account the indirect term using a GPT method is generally straight forward since this term is the scalar product of the unperturbed generalized adjoint with the product of the variation of the transport operator and the unperturbed flux. In the case where the collision probability (CP) method is used to solve the transport equation, evaluating the perturbed transport operator involves calculating the variations in the CP matrix for each change in the reactor properties. Because most of the computational effort is dedicated to the CP matrix calculation the gains expected form the GPT method would therefore be annihilated. Here we will present a technique to approximate the variations in the CP matrices thereby replacing the variations in the transport operator with source term variations. We will show that this approximation yields errors fully compatible with the standard generalized perturbation theory errors. Results for 2D CANDU cell calculations will be presented. (author)
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.
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.
Smile esthetics: calculated beauty?
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.
Hybrid reduced order modeling for assembly calculations
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.
Hybrid reduced order modeling for assembly calculations
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.
Relative Hazard Calculation Methodology
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)
Experimental Young's modulus calculations
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
Relativistic few body calculations
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
Equilibrium calculations, ch. 6
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.)
Configuration space Faddeev calculations
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
Assessment of genetic variation of selected spiderplant (Cleome ...
STORAGESEVER
2009-09-15
Sep 15, 2009 ... matrix calculated on the basis of UPGMA clustering algorithm revealed that the 4 morphotypes formed ... Key words: Cleome gynandra, genetic variation, morphotypes, .... Research Foundation of Kenya, Kericho, Kenya.
Comments on Simplified Calculation Method for Fire Exposed Concrete Columns
Hertz, Kristian Dahl
1998-01-01
The author has developed new simplified calculation methods for fire exposed columns. Methods, which are found In ENV 1992-1-2 chapter 4.3 and in proposal for Danish code of Practise DS411 chapter 9. In the present supporting document the methods are derived and 50 eccentrically loaded fire expos...... columns are calculated and compared to results of full-scale tests. Furthermore 500 columns are calculated in order to present each test result related to a variation of the calculation in time of fire resistance....
Sensitivity calculation of the coolant temperature regarding the thermohydraulic parameters
Andrade Lima, F.R. de; Silva, F.C. da; Thome Filho, Z.D.; Alvim, A.C.M.; Oliveira Barroso, A.C. de.
1985-01-01
It's studied the application of the Generalized Perturbation Theory (GPT) in the sensitivity calculation of thermalhydraulic problems, aiming at verifying the viability of the extension of the method. For this, the axial distribution, transient, of the coolant temperature in a PWR channel are considered. Perturbation expressions are developed using the GPT formalism, and a computer code (Tempera) is written, to calculate the channel temperature distribution and the associated importance function, as well as the effect of the thermalhydraulic parameters variations in the coolant temperature (sensitivity calculation). The results are compared with those from the direct calculation. (E.G.) [pt
Solar ultraviolet irradiance variations: a review
Lean, J.
1987-01-01
Despite the geophysical importance of solar ultraviolet radiation, specific aspects of its temporal variations have not yet been adequately determined experimentally, nor are the mechanisms for the variability completely understood. Satellite observations have verified the reality of solar ultraviolet irradiance variations over time scales of days and months, and model calculations have confirmed the association of these short-term variations with the evolution and rotation of regions of enhanced magnetic activity on the solar disc. However, neither rocket nor satellite measurements have yet been made with sufficient accuracy and regularity to establish unequivocally the nature of the variability over the longer time of the 11-year solar cycle. The comparative importance for the long-term variations of local regions of enhanced magnetic activity and global scale activity perturbations is still being investigated. Solar ultraviolet irradiance variations over both short and long time scales are reviewed, with emphasis on their connection to solar magnetic activity. Correlations with ground-based measures of solar variability are examined because of the importance of the ground-based observations as historical proxies of ultraviolet irradiance variations. Current problems in understanding solar ultraviolet irradiance variations are discussed, and the measurements planned for solar cycle 22, which may resolve these problems, are briefly described. copyright American Geophysical Union 1987
Direct calculations of the odderon intercept in perturbative QCD
Braun, M.A.; Gauron, P.; Nicolescu, B
1999-03-08
The odderon intercept is calculated directly, from its expression via an average energy of the odderon Hamiltonian, using both trial wave functions in the variational approach and the wave function recently constructed by Janik and Wosiek. The results confirm their reported value for the energy. Variational calculations give energies some 30% higher. However, they also predict the odderon intercept to be quite close to unity. In fact, for realistic values of {alpha}{sub s}, the intercept calculated variationally is at most 2% lower than the exact one: 0.94 instead of 0.96. It is also found that the solution for q{sub 3} = 0 does not belong to the odderon spectrum. The diffusion parameter is found to be of the order 0.6.
Marin-Garcia Pablo
2010-05-01
Full Text Available Abstract Background The maturing field of genomics is rapidly increasing the number of sequenced genomes and producing more information from those previously sequenced. Much of this additional information is variation data derived from sampling multiple individuals of a given species with the goal of discovering new variants and characterising the population frequencies of the variants that are already known. These data have immense value for many studies, including those designed to understand evolution and connect genotype to phenotype. Maximising the utility of the data requires that it be stored in an accessible manner that facilitates the integration of variation data with other genome resources such as gene annotation and comparative genomics. Description The Ensembl project provides comprehensive and integrated variation resources for a wide variety of chordate genomes. This paper provides a detailed description of the sources of data and the methods for creating the Ensembl variation databases. It also explores the utility of the information by explaining the range of query options available, from using interactive web displays, to online data mining tools and connecting directly to the data servers programmatically. It gives a good overview of the variation resources and future plans for expanding the variation data within Ensembl. Conclusions Variation data is an important key to understanding the functional and phenotypic differences between individuals. The development of new sequencing and genotyping technologies is greatly increasing the amount of variation data known for almost all genomes. The Ensembl variation resources are integrated into the Ensembl genome browser and provide a comprehensive way to access this data in the context of a widely used genome bioinformatics system. All Ensembl data is freely available at http://www.ensembl.org and from the public MySQL database server at ensembldb.ensembl.org.
Calculated Bulk Properties of the Actinide Metals
Skriver, Hans Lomholt; Andersen, O. K.; Johansson, B.
1978-01-01
Self-consistent relativistic calculations of the electronic properties for seven actinides (Ac-Am) have been performed using the linear muffin-tin orbitals method within the atomic-sphere approximation. Exchange and correlation were included in the local spin-density scheme. The theory explains...... the variation of the atomic volume and the bulk modulus through the 5f series in terms of an increasing 5f binding up to plutonium followed by a sudden localisation (through complete spin polarisation) in americium...
Mesh requirements for neutron transport calculations
Askew, J.R.
1967-07-01
Fine-structure calculations are reported for a cylindrical natural uranium-graphite cell using different solution methods (discrete ordinate and collision probability codes) and varying the spatial mesh. It is suggested that of formulations assuming the source constant in a mesh interval the differential approach is generally to be preferred. Due to cancellation between approximations made in the derivation of the finite difference equations and the errors in neglecting source variation, the discrete ordinate code gave a more accurate estimate of fine structure for a given mesh even for unusually coarse representations. (author)
The rating reliability calculator
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.
Variational Transition State Theory
Truhlar, Donald G. [Univ. of Minnesota, Minneapolis, MN (United States)
2016-09-29
This is the final report on a project involving the development and applications of variational transition state theory. This project involved the development of variational transition state theory for gas-phase reactions, including optimized multidimensional tunneling contributions and the application of this theory to gas-phase reactions with a special emphasis on developing reaction rate theory in directions that are important for applications to combustion. The development of variational transition state theory with optimized multidimensional tunneling as a useful computational tool for combustion kinetics involved eight objectives.
Multilevel domain decomposition for electronic structure calculations
Barrault, M.; Cances, E.; Hager, W.W.; Le Bris, C.
2007-01-01
We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and density functional theory (DFT) frameworks. This method iterates between local fine solvers and global coarse solvers, in the spirit of domain decomposition methods. Using this approach, calculations have been successfully performed on several linear polymer chains containing up to 40,000 atoms and 200,000 atomic orbitals. Both the computational cost and the memory requirement scale linearly with the number of atoms. Additional speed-up can easily be obtained by parallelization. We show that this domain decomposition method outperforms the density matrix minimization (DMM) method for poor initial guesses. Our method provides an efficient preconditioner for DMM and other linear scaling methods, variational in nature, such as the orbital minimization (OM) procedure
Low-energy calculations for nuclear photodisintegration
Deflorian S.
2016-01-01
Full Text Available In the Standard Solar Model a central role in the nucleosynthesis is played by reactions of the kind XZ1A11+XZ2A22→YZ1+Z2A1+A2+γ${}_{{Z_1}}^{{A_1}}{X_1} + {}_{{Z_2}}^{{A_2}}{X_2} \\to {}_{{Z_1} + {Z_2}}^{{A_1} + {A_2}}Y + \\gamma $, which enter the proton-proton chains. These reactions can also be studied through the inverse photodisintegration reaction. One option is to use the Lorentz Integral Transform approach, which transforms the continuum problem into a bound state-like one. A way to check the reliability of such methods is a direct calculation, for example using the Kohn Variational Principle to obtain the scattering wave function and then directly calculate the response function of the reaction.
Closed-shell variational quantum Monte Carlo simulation for the ...
Closed-shell variational quantum Monte Carlo simulation for the electric dipole moment calculation of hydrazine molecule using casino-code. ... Nigeria Journal of Pure and Applied Physics ... The variational quantum Monte Carlo (VQMC) technique used in this work employed the restricted Hartree-Fock (RHF) scheme.
Variational Perturbation Treatment of the Confined Hydrogen Atom
Montgomery, H. E., Jr.
2011-01-01
The Schrodinger equation for the ground state of a hydrogen atom confined at the centre of an impenetrable cavity is treated using variational perturbation theory. Energies calculated from variational perturbation theory are comparable in accuracy to the results from a direct numerical solution. The goal of this exercise is to introduce the…
Confidence bounds for normal and lognormal distribution coefficients of variation
Steve Verrill
2003-01-01
This paper compares the so-called exact approach for obtaining confidence intervals on normal distribution coefficients of variation to approximate methods. Approximate approaches were found to perform less well than the exact approach for large coefficients of variation and small sample sizes. Web-based computer programs are described for calculating confidence...
Variational estimates of point-kinetics parameters
Favorite, J.A.; Stacey, W.M. Jr.
1995-01-01
Variational estimates of the effect of flux shifts on the integral reactivity parameter of the point-kinetics equations and on regional power fractions were calculated for a variety of localized perturbations in two light water reactor (LWR) model problems representing a small, tightly coupled core and a large, loosely coupled core. For the small core, the flux shifts resulting from even relatively large localized reactivity changes (∼600 pcm) were small, and the standard point-kinetics approximation estimates of reactivity were in error by only ∼10% or less, while the variational estimates were accurate to within ∼1%. For the larger core, significant (>50%) flux shifts occurred in response to local perturbations, leading to errors of the same magnitude in the standard point-kinetics approximation of the reactivity worth. For positive reactivity, the error in the variational estimate of reactivity was only a few percent in the larger core, and the resulting transient power prediction was 1 to 2 orders of magnitude more accurate than with the standard point-kinetics approximation. For a large, local negative reactivity insertion resulting in a large flux shift, the accuracy of the variational estimate broke down. The variational estimate of the effect of flux shifts on reactivity in point-kinetics calculations of transients in LWR cores was found to generally result in greatly improved accuracy, relative to the standard point-kinetics approximation, the exception being for large negative reactivity insertions with large flux shifts in large, loosely coupled cores
MOx Depletion Calculation Benchmark
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
Malinowska, Agnieszka B
2014-01-01
This Brief puts together two subjects, quantum and variational calculi by considering variational problems involving Hahn quantum operators. The main advantage of its results is that they are able to deal with nondifferentiable (even discontinuous) functions, which are important in applications. Possible applications in economics are discussed. Economists model time as continuous or discrete. Although individual economic decisions are generally made at discrete time intervals, they may well be less than perfectly synchronized in ways discrete models postulate. On the other hand, the usual assumption that economic activity takes place continuously, is nothing else than a convenient abstraction that in many applications is far from reality. The Hahn quantum calculus helps to bridge the gap between the two families of models: continuous and discrete. Quantum Variational Calculus is self-contained and unified in presentation. It provides an opportunity for an introduction to the quantum calculus of variations fo...
Variational Monte Carlo Technique
Home; Journals; Resonance – Journal of Science Education; Volume 19; Issue 8. Variational Monte Carlo Technique: Ground State Energies of Quantum Mechanical Systems. Sukanta Deb. General Article Volume 19 Issue 8 August 2014 pp 713-739 ...
Variational principles in physics
Basdevant, Jean-Louis
2007-01-01
Optimization under constraints is an essential part of everyday life. Indeed, we routinely solve problems by striking a balance between contradictory interests, individual desires and material contingencies. This notion of equilibrium was dear to thinkers of the enlightenment, as illustrated by Montesquieu’s famous formulation: "In all magistracies, the greatness of the power must be compensated by the brevity of the duration." Astonishingly, natural laws are guided by a similar principle. Variational principles have proven to be surprisingly fertile. For example, Fermat used variational methods to demonstrate that light follows the fastest route from one point to another, an idea which came to be known as Fermat’s principle, a cornerstone of geometrical optics. Variational Principles in Physics explains variational principles and charts their use throughout modern physics. The heart of the book is devoted to the analytical mechanics of Lagrange and Hamilton, the basic tools of any physicist. Prof. Basdev...
General quantum variational calculus
Artur M. C. Brito da Cruz
2018-02-01
Full Text Available We develop a new variational calculus based in the general quantum difference operator recently introduced by Hamza et al. In particular, we obtain optimality conditions for generalized variational problems where the Lagrangian may depend on the endpoints conditions and a real parameter, for the basic and isoperimetric problems, with and without fixed boundary conditions. Our results provide a generalization to previous results obtained for the $q$- and Hahn-calculus.
Generalized quasi variational inequalities
Noor, M.A. [King Saud Univ., Riyadh (Saudi Arabia)
1996-12-31
In this paper, we establish the equivalence between the generalized quasi variational inequalities and the generalized implicit Wiener-Hopf equations using essentially the projection technique. This equivalence is used to suggest and analyze a number of new iterative algorithms for solving generalized quasi variational inequalities and the related complementarity problems. The convergence criteria is also considered. The results proved in this paper represent a significant improvement and refinement of the previously known results.
ENRAF gauge reference level calculations
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.
HEU benchmark calculations and LEU preliminary calculations for IRR-1
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)
Fast Variations In Spectrum of Comet Halley
Borysenko, S. A.
The goal of this work is to research fast variations of spectral lines intensities in spectra of comet Halley. The present research was made on the basis of more then 500 high- resolution spectrogram obtained by L.M. Shulman and H.K. Nazarchuk in November- December, 1985 at the 6-m telescope (SAO, Russia). Some fast variations with different quasiperiods were detected in all the spectrograms. Quasiperiods of these variations were from 15 - 40 min to 1.5 - 2 hours. As data from spacecraft "Vega-2" show, more fast variations with quasiperiods 5 - 10 min are obviously present in cometary time variations. Only the most important lines so as C2, C3, CN, CH and NH2 were analyzed. False periods were checked by comparison of the power spectra of the variations with the computed spectral window of the data. Only false periods about 400 sec (the avarage period of exposition) were detected. An algorithm for analysis of locally Poisson's time series was proposed. Two types of fast variations are detected: 1)high amplitude variations with more long quasiperiods (1.5 - 2 hours) and the coefficient of crosscorrelations between line intensities about 0.9 - 0.95; 2)low amplitude variations with short periods (15 - 40 min), which look like white noise and have the coefficient of crosscorrelations about 0.1 - 0.3. This difference may be caused by nature of variations. The first type variations may be an effect of both active processes in cometary nucleus and streams of solar protons. Analysis of solar proton flux variation with energies >1 MeV in November - Decem- ber 1985 confirms the above-mentioned version. In the second case it may by only inner processes in the nucleus that generate the observed variations. For determination of general parameters of cometary atmosphere, such as the produc- tion rates of radicals C2, C3, CN, CH, and NH2 it was necessary to estimate the contri- bution of dust grains luminiscence into the continuum of the comet. Space and wave- length distribution
MCNP and OMEGA criticality calculations
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.)
CALCULATION OF LASER CUTTING COSTS
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...
Transient anisotropic magnetic field calculation
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
Perturbation method for calculation of narrow-band impedance and trapped modes
Heifets, S.A.
1987-01-01
An iterative method for calculation of the narrow-band impedance is described for a system with a small variation in boundary conditions, so that the variation can be considered as a perturbation. The results are compared with numeric calculations. The method is used to relate the origin of the trapped modes with the degeneracy of the spectrum of an unperturbed system. The method also can be applied to transverse impedance calculations. 6 refs., 6 figs., 1 tab
Theoretical study of the F2 molecule using the variational cellular method
Lima, M.A.P.; Leite, J.R.; Fazzio, A.
1981-02-01
Variational Cellular Method calculations for F 2 have been carried out at several internuclear distances. The ground and excited state potential curves are presented. The overall agreement between the VCM results and ab initio calculations is fairly good. (Author) [pt
Variational cellular model of the molecular and crystal electronic structure
Ferreira, L.G.; Leite, J.R.
1977-12-01
A variational version of the cellular method is developed to calculate the electronic structure of molecules and crystals. Due to the simplicity of the secular equation, the method is easy to be implemented. Preliminary calculations on the hydrogen molecular ion suggest that it is also accurate and of fast convergence [pt
Khandige, Surabhi; Møller-Jensen, Jakob
2016-01-01
Surface fimbriae of pathogenic Escherichia coli facilitate sensing, adhesion and even invasion of host epithelial cells. While it is known that the pathogen has the potential to express a plethora of fimbrial variants susceptible to rapid phase ON/OFF variation, it is an open question if the fimb......Surface fimbriae of pathogenic Escherichia coli facilitate sensing, adhesion and even invasion of host epithelial cells. While it is known that the pathogen has the potential to express a plethora of fimbrial variants susceptible to rapid phase ON/OFF variation, it is an open question...... if the fimbrial diversity seen at the population level is the product of random stochasticity or a concerted effort based on active communication. Here we discuss the possibility of a mechanism alternative to a stochastic fimbrial phase variation model affecting the dynamics of a heterogeneous population....
Variation, structure and norms
Harder, Peter
2014-01-01
in linguistics: those that see linguistic norms as antithetical to a descriptive and variational linguistics. Once such a re-evaluation has taken place, however, the social recontextualization of cognition will enable linguistics (including sociolinguistics as an integral part), to eliminate the cracks...... that an evolutionary account can reintegrate the opposed fragments into a whole picture that puts each of them in their ‘ecological position’ with respect to each other. Empirical usage facts should be seen in the context of operational norms in relation to which actual linguistic choices represent adaptations....... Variational patterns should be seen in the context of structural categories without which there would be only ‘differences’ rather than variation. And emergence, individual choice, and flux should be seen in the context of the individual’s dependence on lineages of community practice sustained by collective...
Ladder variational autoencoders
Sønderby, Casper Kaae; Raiko, Tapani; Maaløe, Lars
2016-01-01
Variational autoencoders are powerful models for unsupervised learning. However deep models with several layers of dependent stochastic variables are difficult to train which limits the improvements obtained using these highly expressive models. We propose a new inference model, the Ladder...... Variational Autoencoder, that recursively corrects the generative distribution by a data dependent approximate likelihood in a process resembling the recently proposed Ladder Network. We show that this model provides state of the art predictive log-likelihood and tighter log-likelihood lower bound compared...
Ladder Variational Autoencoder
Sønderby, Casper Kaae; Raiko, Tapani; Maaløe, Lars
2016-01-01
Variational autoencoders are powerful models for unsupervised learning. However deep models with several layers of dependent stochastic variables are difficult to train which limits the improvements obtained using these highly expressive models. We propose a new inference model, the Ladder...... Variational Autoencoder, that recursively corrects the generative distribution by a data dependent approximate likelihood in a process resembling the recently proposed Ladder Network. We show that this model provides state of the art predictive log-likelihood and tighter log-likelihood lower bound compared...
Splines and variational methods
Prenter, P M
2008-01-01
One of the clearest available introductions to variational methods, this text requires only a minimal background in calculus and linear algebra. Its self-contained treatment explains the application of theoretic notions to the kinds of physical problems that engineers regularly encounter. The text's first half concerns approximation theoretic notions, exploring the theory and computation of one- and two-dimensional polynomial and other spline functions. Later chapters examine variational methods in the solution of operator equations, focusing on boundary value problems in one and two dimension
Cosmological constants and variations
Barrow, John D
2005-01-01
We review properties of theories for the variation of the gravitation and fine structure 'constants'. We highlight some general features of the cosmological models that exist in these theories with reference to recent quasar data that is consistent with time-variation in the fine structure 'constant' since a redshift of 3.5. The behaviour of a simple class of varying alpha cosmologies is outlined in the light of all the observational constraints. We also discuss some of the consequences of varying 'constants' for oscillating universes and show by means of exact solutions that they appear to evolve monotonically in time even though the scale factor of the universe oscillates
Alonso A, D.; Dominguez L, O.; Ramos V, O.; Caveda R, C.A.; Capote F, E. [CPHR, Calle 20 No. 4113 e/41 y 47, Playa, C.P. 11300, A.P. 6195, C.P. 10600 La Habana (Cuba); Dominguez G, A.; Valdes S, E. [Instituto Superior de Ciencias y Tecnicas Aplicadas (INSTEC), La Habana (Cuba); Rodriguez V, E. [Instituto de Meteorologia (INSMET), La Habana (Cuba)]. e-mail: lola@cphr.edu.cu
2006-07-01
The computer tool 'Psycrodata', able to calculate the values of those characteristics of the humidity of the air starting from the measurements carried out of humidity and temperature in the post of occident of the National Net of Environmental Radiological Surveillance was obtained. Among the facilities that 'Psycrodata' toasts it is the keeping the obtained information in a database facilitating the making of reports. For another part the possibility of selection of different approaches for the calculation and the introduction of the psicrometric coefficient to use, its make that each station can have the suitable psicrometric chart keeping in mind the instrumentation and the characteristics of the area of location of the same one. Also, can have facilities to import text files for later on to be plotted, it allowed to correlate the absorbed dose rate in air due to the environmental gamma radiation, besides of the temperature and the humidity, with the tension of the water steam, the temperature of the dew point and the saturation deficit. (Author)
The Calculation of ROE: Pedagogical Issues and Integrative Opportunities
Heinfeldt, Jeff; Rindler, Denise
2010-01-01
One of the most widely used measures of firm profitability and stockholder return is return-on-equity (ROE). However, depending upon an individual firm's financial decisions (for example, dividend policy) and an analyst's assumptions used for the ROE calculation, the results can vary significantly. This variation can create confusion for students…
Leakage Inductance Calculation for Planar Transformers with a Magnetic Shunt
Zhang, Jun; Ouyang, Ziwei; Duffy, Maeve C.
2014-01-01
with a magnetic shunt by means of the stored magnetic energy in the primary and secondary sides of the transformer using the magnetomotive force (MMF) variation method, as well as the stored energy in the shunt based on the reluctance model. The detailed calculation method is described. Both the FEA simulation...
Calculations of polarizabilities and hyperpolarizabilities for the Be+ ion
Tang Liyan; Zhang Junyi; Mitroy, J.; Yan Zongchao; Shi Tingyun; Babb, James F.
2009-01-01
The polarizabilities and hyperpolarizabilities of the Be + ion in the 2 2 S state and the 2 2 P state are determined. Calculations are performed using two independent methods: (i) variationally determined wave functions using Hylleraas basis set expansions and (ii) single electron calculations utilizing a frozen-core Hamiltonian. The first few parameters in the long-range interaction potential between a Be + ion and a H, He, or Li atom, and the leading parameters of the effective potential for the high-L Rydberg states of beryllium were also computed. All the values reported are the results of calculations close to convergence. Comparisons are made with published results where available.
Application of propagation calculations in air quality control
Kuelske, S.
1993-01-01
This paper describes the development of a methodics of propagation calculation since the foundation of the 'Landesanstalt fuer Immissionsschutz' in 1963, and its practical use in air quality control. In this context, it deals with methods for calculating stack heights and the Gaussian propagation model adopted by the Technical Code on Clean Air, the propagation of flue gas emitted via cooling towers, the propagation of accidentally released substances, odours and automobile emissions, and with flow and propagation calculation for the proximity zone of buildings as well as for meteorological fields with space and time variations and topographically varied terrain. (orig.) [de
A fast, user-friendly code for calculating magnetohydrodynamic equilibria
Haney, S.W.; Freidberg, J.P.; Solomon, C.J.
1995-01-01
Using variational techniques, we have developed a fast, user-friendly code for computing approximate, but highly accurate fixed boundary magnetohydrodynamic equilibria for tokamak plasmas. The variational procedure simplifies the problem---a two-dimensional nonlinear partial differential equation---to a set of nonlinear algebraic equations. The reduced problem can be readily solved on workstations or personal computers. This allows us to exploit sophisticated graphical user interfaces that make supplying calculation data and viewing results easy. This ease-of-use, along with the semianalytic nature of our calculation, allows researchers to routinely incorporate equilibrium information into their work. It also provides a tool for educators teaching fusion theory. We describe the variational formulation, the speed and accuracy of the computer implementation, and the design and operation of a user-friendly graphical interface
Invert Effective Thermal Conductivity Calculation
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
Global nuclear-structure calculations
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
The Monte Carlo calculation of gamma family
Shibata, Makio
1980-01-01
The method of the Monte Carlo calculation for gamma family was investigated. The effects of the variation of values or terms of parameters on observed quantities were studied. The terms taken for the standard calculation are the scaling law for the model, simple proton spectrum for primary cosmic ray, a constant cross section of interaction, zero probability of neutral pion production, and the bending of the curve of primary energy spectrum. This is called S model. Calculations were made by changing one of above mentioned parameters. The chamber size, the mixing of gamma and hadrons, and the family size were fitted to the practical ECC data. When the model was changed from the scaling law to the CKP model, the energy spectrum of the family was able to be expressed by the CKP model better than the scaling law. The scaling law was better in the symmetry around the family center. It was denied that primary cosmic ray mostly consists of heavy particles. The increase of the interaction cross section was necessary in view of the frequency of the families. (Kato, T.)
Secondary charged particle spectra and kerma calculations
Coyne, J.J.; Gerstenberg, H.M.; Hennen, L.A.
1985-01-01
The calculation of kerma factors from known cross sections is not as simple as is often implied. The kerma factors are strongly influenced by the reaction mechanism assumed. An important example of this dependence on the reaction mechanism is the contribution of the 12 C(n,n')3α reaction to the total kerma in carbon. First, a short review will be given of the ENDF/B-V carbon cross sections which were used in the calculation of carbon kerma factors. Using the reaction channels implied in the ENDF/B-V evaluation, the contribution of various reactions to the total kerma factors in carbon will be given. A detailed analysis of the reaction mechanisms which could contribute to the (n,n')3α reaction in carbon has been carried out. First their contribution to kerma, independent of cross section, will be calculated and then the initial spectra of alpha particles produced by the various reaction mechanisms will be given. A discussion of possible ways of experimentally distinguishing the reaction mechanisms will be made by comparing their different initial spectra and their variation in kerma with neutron energy. Finally, the event-size spectra for tissue-equivalent proportional counters will be presented, giving only the contributions from the (n,n')3α reaction and its various possible reaction channels. 3 refs., 11 figs., 4 tabs
Microscopic calculations of λ single particle energies
Usmani, Q. N.
1998-01-01
Λ binding energy data for total baryon number A ≤ 208 and for Λ angular momenta ell Λ ≤ 3 are analyzed in terms of phenomenological (but generally consistent with meson-exchange) ΛN and ΛNN potentials. The Fermi-Hypernetted-Chain technique is used to calculate the expectation values for the Λ binding to nuclear matter. Accurate effective ΛN and ΛNN potentials are obtained which are folded with the core nucleus nucleon densities to calculate the Λ single particle potential U Λ (r). We use a dispersive ΛNN potential but also include an explicit ρ dependence to allow for reduced repulsion in the surface, and the best fits have a large ρ dependence giving consistency with the variational Monte Carlo calculations for Λ 5 He. The exchange fraction of the ΛN space-exchange potential is found to be 0.2-0.3 corresponding to m Λ * ≅ (0.74-0.82)m Λ . Charge symmetry breaking is found to be significant for heavy hypernuclei with a large neutron excess, with a strength consistent with that obtained from the A = 4 hypernuclei
Variation and Linguistic Theory.
Bailey, Charles-James N.
This volume presents principles and models for describing language variation, and introduces a time-based, dynamic framework for linguistic description. The book first summarizes some of the problems of grammatical description encountered from Saussure through the present and then outlines possibilities for new descriptions of language which take…
On exterior variational calculus
Aldrovandi, R.; Kraenkel, R.A.
1987-01-01
Exterior variational calculus is introduced through examples in field theory. It provides a very simple technique to decide on the existence of Lagrangians for given equations of motions and, in the case, to find them. Only local aspects are discussed but the analogy to exterior calculus on finite dimensional manifolds is complete, strongly suggesting its suitability to the study of topological aspects. (Author) [pt
Dall, Sasha R. X.; Gosling, Samuel; Gordon D.A., Brown,; Dingemanse, Niels; Ido, Erev,; Martin, Kocher,; Laura, Schulz,; Todd, Peter M; Weissing, Franz; Wolf, Max; Hammerstein, Peter; Stevens, Jeffrey R.
2012-01-01
Variation in how organisms allocate their behavior over their lifetimes is key to determining Darwinian fitness., and thus the evolution of human and nonhuman decision making. This chapter explores how decision making varies across biologically and societally significant scales and what role such
Seasonal Variation in Epidemiology
Marrero, Osvaldo
2013-01-01
Seasonality analyses are important in medical research. If the incidence of a disease shows a seasonal pattern, then an environmental factor must be considered in its etiology. We discuss a method for the simultaneous analysis of seasonal variation in multiple groups. The nuts and bolts are explained using simple trigonometry, an elementary…
The variational spiked oscillator
Aguilera-Navarro, V.C.; Ullah, N.
1992-08-01
A variational analysis of the spiked harmonic oscillator Hamiltonian -d 2 / d x 2 + x 2 + δ/ x 5/2 , δ > 0, is reported in this work. A trial function satisfying Dirichlet boundary conditions is suggested. The results are excellent for a large range of values of the coupling parameter. (author)
Appell, Jürgen; Merentes Díaz, Nelson José
2013-01-01
This monographis a self-contained exposition of the definition and properties of functionsof bounded variation and their various generalizations; the analytical properties of nonlinear composition operators in spaces of such functions; applications to Fourier analysis, nonlinear integral equations, and boundary value problems. The book is written for non-specialists. Every chapter closes with a list of exercises and open problems.
CALCULATION OF LASER CUTTING COSTS
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.
Calculation of Rydberg interaction potentials
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....
Calculation system for physical analysis of boiling water reactors
Bouveret, F.
2001-01-01
Although Boiling Water Reactors generate a quarter of worldwide nuclear electricity, they have been only little studied in France. A certain interest now shows up for these reactors. So, the aim of the work presented here is to contribute to determine a core calculation methodology with CEA (Commissariat a l'Energie Atomique) codes. Vapour production in the reactor core involves great differences in technological options from pressurised water reactor. We analyse main physical phenomena for BWR and offer solutions taking them into account. BWR fuel assembly heterogeneity causes steep thermal flux gradients. The two dimensional collision probability method with exact boundary conditions makes possible to calculate accurately the flux in BWR fuel assemblies using the APOLLO-2 lattice code but induces a very long calculation time. So, we determine a new methodology based on a two-level flux calculation. Void fraction variations in assemblies involve big spectrum changes that we have to consider in core calculation. We suggest to use a void history parameter to generate cross-sections libraries for core calculation. The core calculation code has also to calculate the depletion of main isotopes concentrations. A core calculation associating neutronics and thermal-hydraulic codes lays stress on points we still have to study out. The most important of them is to take into account the control blade in the different calculation stages. (author)
The nonholonomic variational principle
Krupkova, Olga [Department of Algebra and Geometry, Faculty of Science, Palacky University, Tomkova 40, 779 00 Olomouc (Czech Republic); Department of Mathematics, La Trobe University, Bundoora, Victoria 3086 (Australia)], E-mail: krupkova@inf.upol.cz
2009-05-08
A variational principle for mechanical systems and fields subject to nonholonomic constraints is found, providing Chetaev-reduced equations as equations for extremals. Investigating nonholonomic variations of the Chetaev type and their properties, we develop foundations of the calculus of variations on constraint manifolds, modelled as fibred submanifolds in jet bundles. This setting is appropriate to study general first-order 'nonlinear nonitegrable constraints' that locally are given by a system of first-order ordinary or partial differential equations. We obtain an invariant constrained first variation formula and constrained Euler-Lagrange equations both in intrinsic and coordinate forms, and show that the equations are the same as Chetaev equations 'without Lagrange multipliers', introduced recently by other methods. We pay attention to two possible settings: first, when the constrained system arises from an unconstrained Lagrangian system defined in a neighbourhood of the constraint, and second, more generally, when an 'internal' constrained system on the constraint manifold is given. In the latter case a corresponding unconstrained system need not be a Lagrangian, nor even exist. We also study in detail an important particular case: nonholonomic constraints that can be alternatively modelled by means of (co)distributions in the total space of the fibred manifold; in nonholonomic mechanics this happens whenever constraints affine in velocities are considered. It becomes clear that (and why) if the distribution is completely integrable (= the constraints are semiholonomic), the principle of virtual displacements holds and can be used to obtain the constrained first variational formula by a more or less standard procedure, traditionally used when unconstrained or holonomic systems are concerned. If, however, the constraint is nonintegrable, no significant simplifications are available. Among others, some properties of nonholonomic
Cui, J.; Galand, M.; Yelle, R. V.; Vuitton, V.; Wahlund, J.-E.; Lavvas, P. P.; Mueller-Wodarg, I. C. F.; Kasprzak, W. T.; Waite, J. H.
2009-04-01
We present our analysis of the diurnal variations of Titan's ionosphere (between 1,000 and 1,400 km) based on a sample of Ion Neutral Mass Spectrometer (INMS) measurements in the Open Source Ion (OSI) mode obtained from 8 close encounters of the Cassini spacecraft with Titan. Though there is an overall ion depletion well beyond the terminator, the ion content on Titan's nightside is still appreciable, with a density plateau of ~700 cm-3 below ~1,300 km. Such a plateau is associated with the combination of distinct diurnal variations of light and heavy ions. Light ions (e.g. CH5+, HCNH+, C2H5+) show strong diurnal variation, with clear bite-outs in their nightside distributions. In contrast, heavy ions (e.g. c-C3H3+, C2H3CNH+, C6H7+) present modest diurnal variation, with significant densities observed on the nightside. We propose that the distinctions between light and heavy ions are associated with their different chemical loss pathways, with the former primarily through "fast" ion-neutral chemistry and the latter through "slow" electron dissociative recombination. The INMS data suggest day-to-night transport as an important source of ions on Titan's nightside, to be distinguished from the conventional scenario of auroral ionization by magnetospheric particles as the only ionizing source on the nightside. This is supported by the strong correlation between the observed night-to-day ion density ratios and the associated ion lifetimes. We construct a time-dependent ion chemistry model to investigate the effects of day-to-night transport on the ionospheric structures of Titan. The predicted diurnal variation has similar general characteristics to those observed, with some apparent discrepancies which could be reconciled by imposing fast horizontal thermal winds in Titan's upper atmosphere.
... 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 ...
Variational theory of nuclear and neutron matter
Pandharipande, V.R.; Wiringa, R.B. (Illinois Univ., Urbana, IL (USA). Dept. of Physics; Argonne National Lab., IL (USA))
1989-06-01
In these lectures we will discuss attempts to solve the A = 3 to {infinity} nuclear many-body problems with the variational method. We choose the form of a variational wave function {Chi}{sub v}(1, 2{hor ellipsis}A) to describe the ground state. The {Chi}{sub v} and the ground-state energy E{sub v} are obtained by minimizing E{sub v} = {l angle}{Chi}{sub v}{vert bar}H{vert bar}{Chi}{sub v}{r angle}/{l angle}{Chi}{sub v}{vert bar}{Chi}{sub v}{r angle} with respect to variations in {Chi}{sub v}. If the form of the variational wave function is chosen properly we can expect {Chi}{sub v} {approx} {Chi}{sub 0} and E{sub v} {approx} E{sub 0} where {Chi}{sub 0} and E{sub 0} are the exact ground-state wave function and energy. In general E{sub v} {ge} E{sub 0} in variational calculations. 63 refs., 11 figs.
Core calculational techniques and procedures
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
Economic calculation in socialist countries
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
Calculation of Spectra of Solids:
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...
Calculator. Owning a Small Business.
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,…
Variational lower bound on the scattering length
Rosenberg, L.; Spruch, L.
1975-01-01
The scattering length A characterizes the zero-energy scattering of one system by another. It was shown some time ago that a variational upper bound on A could be obtained using methods, of the Rayleigh-Ritz type, which are commonly employed to obtain upper bounds on energy eigenvalues. Here we formulate a method for obtaining a variational lower bound on A. Once again the essential idea is to express the scattering length as a variational estimate plus an error term and then to reduce the problem of bounding the error term to one involving bounds on energy eigenvalues. In particular, the variational lower bound on A is rigorously established provided a certin modified Hamiltonian can be shown to have no discrete states lying below the level of the continuum threshold. It is unfortunately true that necessary conditions for the existence of bound states are not available for multiparticle systems in general. However, in the case of positron-atom scattering the adiabatic approximation can be introduced as an (essentially) solvable comparison problem to rigorously establish the nonexistence of bound states of the modified Hamiltonian. It has recently been shown how the validity of the variational upper bound on A can be maintained when the target ground-state wave function is imprecisely known. Similar methods can be used to maintain the variational lower bound on A. Since the bound is variational, the error in the calculated scattering length will be of second order in the error in the wave function. The use of the adiabatic approximation in the present context places no limitation in principle on the accuracy achievable
Shielding calculational system for plutonium
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.)
Closure and Sealing Design Calculation
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
Variational methods for field theories
Ben-Menahem, S.
1986-09-01
Four field theory models are studied: Periodic Quantum Electrodynamics (PQED) in (2 + 1) dimensions, free scalar field theory in (1 + 1) dimensions, the Quantum XY model in (1 + 1) dimensions, and the (1 + 1) dimensional Ising model in a transverse magnetic field. The last three parts deal exclusively with variational methods; the PQED part involves mainly the path-integral approach. The PQED calculation results in a better understanding of the connection between electric confinement through monopole screening, and confinement through tunneling between degenerate vacua. This includes a better quantitative agreement for the string tensions in the two approaches. Free field theory is used as a laboratory for a new variational blocking-truncation approximation, in which the high-frequency modes in a block are truncated to wave functions that depend on the slower background modes (Boron-Oppenheimer approximation). This ''adiabatic truncation'' method gives very accurate results for ground-state energy density and correlation functions. Various adiabatic schemes, with one variable kept per site and then two variables per site, are used. For the XY model, several trial wave functions for the ground state are explored, with an emphasis on the periodic Gaussian. A connection is established with the vortex Coulomb gas of the Euclidean path integral approach. The approximations used are taken from the realms of statistical mechanics (mean field approximation, transfer-matrix methods) and of quantum mechanics (iterative blocking schemes). In developing blocking schemes based on continuous variables, problems due to the periodicity of the model were solved. Our results exhibit an order-disorder phase transition. The transfer-matrix method is used to find a good (non-blocking) trial ground state for the Ising model in a transverse magnetic field in (1 + 1) dimensions.
Conformable variational iteration method
Omer Acan
2017-02-01
Full Text Available In this study, we introduce the conformable variational iteration method based on new defined fractional derivative called conformable fractional derivative. This new method is applied two fractional order ordinary differential equations. To see how the solutions of this method, linear homogeneous and non-linear non-homogeneous fractional ordinary differential equations are selected. Obtained results are compared the exact solutions and their graphics are plotted to demonstrate efficiency and accuracy of the method.
Kucherenko, L.
1990-01-01
Full text: 32 varieties of Oryza sativa L. ssp. japonica were used as donors for callus induction from somatic tissues. In some cases, the callus was treated before regeneration with the chemical mutagen MNU. Some of the regenerated plants demonstrated heritable alterations, among them chlorophyll deficiencies, variation in plant height, awness, glume colouring and fertility. Along with these, a number of lines with agronomically valuable alterations concerning maturity time, panicle structure, plant productivity and grain quality were found. The spectrum of variability was very wide. Vivipary was noticed. Superdwarfs with plant height of about 15 cm were found. Plants with no visible distinctions could be variants too, for example, with increased protein content or disease resistance. The rate and the spectrum of the somaclonal variation were not influenced by the culture media but depended on the donor's genotype. On the basis of somaclonal variation a variety 'Bioryza' was developed. It is an early maturing (about 95-100 days), long grain variety, with grain yield up to 8 t/ha. (author)
Luo, Chongliang; Liu, Jin; Dey, Dipak K; Chen, Kun
2016-07-01
In many fields, multi-view datasets, measuring multiple distinct but interrelated sets of characteristics on the same set of subjects, together with data on certain outcomes or phenotypes, are routinely collected. The objective in such a problem is often two-fold: both to explore the association structures of multiple sets of measurements and to develop a parsimonious model for predicting the future outcomes. We study a unified canonical variate regression framework to tackle the two problems simultaneously. The proposed criterion integrates multiple canonical correlation analysis with predictive modeling, balancing between the association strength of the canonical variates and their joint predictive power on the outcomes. Moreover, the proposed criterion seeks multiple sets of canonical variates simultaneously to enable the examination of their joint effects on the outcomes, and is able to handle multivariate and non-Gaussian outcomes. An efficient algorithm based on variable splitting and Lagrangian multipliers is proposed. Simulation studies show the superior performance of the proposed approach. We demonstrate the effectiveness of the proposed approach in an [Formula: see text] intercross mice study and an alcohol dependence study. © The Author 2016. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.
Isochronization calculations for the Indiana University cyclotron
Jones, W.P.
1975-01-01
A series of calculations using measured magnetic fields was performed to determine the optimal gradient coil currents for the wide range of operating conditions to be experienced by the Indiana University main stage cyclotron. Depending on the particle type to be accelerated and final energy desired, the required radial field increase varies from 0.5 percent to 22 percent. An iterative least squares fitting technique is used to minimize orbit time variations. For the acceleration of 200 MeV protons (330 revolutions, fourth harmonic), the maximum phase excursion is predicted to be less than two rf degrees. The technique used can be adapted to using measured phase histories to predict corrections to gradient coil currents. (auth)
Reactor core performance calculating device
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.)
Alaska Village Electric Load Calculator
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.
Reactor calculations and nuclear information
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)
Practical astronomy with your calculator
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
Calculations of the ground state of 16O
Pieper, S.C.
1989-01-01
One of the central problems in nuclear physics is the description of nuclei as systems of nucleons interacting via realistic potentials. There are two main aspects of this problem: specification of the Hamiltonian, and calculation of the ground states of nuclei with the given interaction. Realistic interactions must contain both two- and three-nucleon potentials and these potentials have a complicated non-central operator structure consisting, for example, of spin, isospin and tensor dependences. This structure results in formidable many-body problems in the computation of the ground states of nuclei. At present, reliable solutions of the Faddeev equations for the A = 3 nuclei with such interactions are routine. Recently, Carlson has made an essentially exact GFMC calculation of the He ground state using just a two-nucleon interaction, and there are reliable variational calculations for more complete potential models. Nuclear matter calculations can also be made with reasonable reliability. However, there have been very few calculations of nuclei with A > 5 using realistic interactions, and none with a modern three-nucleon interaction. In the present paper I present a new technique for variational calculations for such nuclei and apply it to the ground state of 16 O. 15 refs., 2 figs., 3 tabs
Calculation of pion form factor
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
Landfill Gas Energy Benefits Calculator
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.
Calculate Your Body Mass Index
... 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 ...
Transfer Area Mechanical Handling Calculation
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
CONTAIN calculations; CONTAIN-Rechnungen
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.)
Numerical calculations near spatial infinity
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
Calculating radiation exposure and dose
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
First-principles calculations of the vacancy formation energy in transition and noble metals
Korzhavyi, P.A.; Abrikosov, Igor A.; Johansson, Börje
1999-01-01
approach and include electrostatic multipole corrections to the atomic sphere approximation. The results are in excellent agreement with available full-potential calculations and with the vacancy formation energies obtained in positron annihilation measurements. The variation of the vacancy formation...
Calculation of Rydberg interaction potentials
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)
A new calculation of LAMOST optical vignetting
Li, Shuang; Luo, Ali; Chen, Jianjun; Liu, Genrong; Comte, Georges
2012-09-01
A new method to calculate the optical vignetting of LAMOST (Large Sky Area Muti-Object Fiber Spectroscopic Telescope) is presented. With the pilot survey of LAMOST, it is necessary to have thorough and quantitative estimation and analysis on the observing efficiency which is affected by various factors: the optical system of the telescope and the spectrograph that is vignetting, the focal instrument, and the site condition. The wide field and large pupil of LAMOST fed by a Schmidt reflecting mirror, with a fixed optical axis coinciding with the local polar axis, lead to significant telescope vignetting, caused by the effective light-collecting area of the corrector, the light obstruction of the focal-plate, and the size of the primary mirror. A calculation of the vignetting has been presented by Xue et al. (2007), which considered 4 meter circle limitation and based on ray-tracking. In fact, there is no effect of the 4 meter circle limitation, so that we compute the vignetting again by means of obtaining the ratio of effective projected area of the corrector. All the results are derived by AUTOCAD. Moreover, the vignetting functions and vignetting variations with declination at which the telescope is pointed and the position considered in the focal surface are presented and analysed. Finally, compared with the ray-tracing method to obtain the vignetting before, the validity and availability of the proposed method are illustrated.
Variational iteration method for one dimensional nonlinear thermoelasticity
Sweilam, N.H.; Khader, M.M.
2007-01-01
This paper applies the variational iteration method to solve the Cauchy problem arising in one dimensional nonlinear thermoelasticity. The advantage of this method is to overcome the difficulty of calculation of Adomian's polynomials in the Adomian's decomposition method. The numerical results of this method are compared with the exact solution of an artificial model to show the efficiency of the method. The approximate solutions show that the variational iteration method is a powerful mathematical tool for solving nonlinear problems
Study of the accuracy of radiation field calculations in media
Bolyatko, V.V.; Vyrskij, M.Yu.; Ilyushkin, A.I.; Mashkovich, V.P.; Sakharov, V.K.; Stroganov, A.A.
1981-01-01
The sensitivity p of the radiation transport calculations to variations of input parameters Xsub(i) is theoretically analyzed, and the calculational errors induced by uncertainties of initial data are evaluated. Two calculational methods are considered: the direct substitution method using the ROZ-5 code and method using the linear perturbation theory. In order to calculate p(Xsub(i)) and bilinear convolutions of the conjugated transport equations the ZAKAT code has been developed. The calculations use the ZAKAT, ROZ-11 and APAMAKO-2F codes. As an example of practical use of the method proposed a shielding composition characteristic for fast reactors was analyzed. A plane monodirectional neutron beam of the BR-10 reactor falls onto a 5-layer stainless steel (1Kh18N10T)-carbon barrier. The sensitivily of the neutron dose absorbed in tissue to the cross sections of all the shielding constituents and to the source and detector representation functions has been calculated. A comparison of the calculations with experimental data proves the validity of the calculational method [ru
Coarse Grained Exponential Variational Autoencoders
Sun, Ke; Zhang, Xiangliang
2017-01-01
Variational autoencoders (VAE) often use Gaussian or category distribution to model the inference process. This puts a limit on variational learning because this simplified assumption does not match the true posterior distribution, which is usually
Variational submanifolds of Euclidean spaces
Krupka, D.; Urban, Z.; Volná, J.
2018-03-01
Systems of ordinary differential equations (or dynamical forms in Lagrangian mechanics), induced by embeddings of smooth fibered manifolds over one-dimensional basis, are considered in the class of variational equations. For a given non-variational system, conditions assuring variationality (the Helmholtz conditions) of the induced system with respect to a submanifold of a Euclidean space are studied, and the problem of existence of these "variational submanifolds" is formulated in general and solved for second-order systems. The variational sequence theory on sheaves of differential forms is employed as a main tool for the analysis of local and global aspects (variationality and variational triviality). The theory is illustrated by examples of holonomic constraints (submanifolds of a configuration Euclidean space) which are variational submanifolds in geometry and mechanics.
Introduction to global variational geometry
Krupka, Demeter
2015-01-01
The book is devoted to recent research in the global variational theory on smooth manifolds. Its main objective is an extension of the classical variational calculus on Euclidean spaces to (topologically nontrivial) finite-dimensional smooth manifolds; to this purpose the methods of global analysis of differential forms are used. Emphasis is placed on the foundations of the theory of variational functionals on fibered manifolds - relevant geometric structures for variational principles in geometry, physical field theory and higher-order fibered mechanics. The book chapters include: - foundations of jet bundles and analysis of differential forms and vector fields on jet bundles, - the theory of higher-order integral variational functionals for sections of a fibred space, the (global) first variational formula in infinitesimal and integral forms- extremal conditions and the discussion of Noether symmetries and generalizations,- the inverse problems of the calculus of variations of Helmholtz type- variational se...
Chertkov, Michael [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Ahn, Sungsoo [Korea Advanced Inst. Science and Technology (KAIST), Daejeon (Korea, Republic of); Shin, Jinwoo [Korea Advanced Inst. Science and Technology (KAIST), Daejeon (Korea, Republic of)
2017-05-25
Computing partition function is the most important statistical inference task arising in applications of Graphical Models (GM). Since it is computationally intractable, approximate methods have been used to resolve the issue in practice, where meanfield (MF) and belief propagation (BP) are arguably the most popular and successful approaches of a variational type. In this paper, we propose two new variational schemes, coined Gauged-MF (G-MF) and Gauged-BP (G-BP), improving MF and BP, respectively. Both provide lower bounds for the partition function by utilizing the so-called gauge transformation which modifies factors of GM while keeping the partition function invariant. Moreover, we prove that both G-MF and G-BP are exact for GMs with a single loop of a special structure, even though the bare MF and BP perform badly in this case. Our extensive experiments, on complete GMs of relatively small size and on large GM (up-to 300 variables) confirm that the newly proposed algorithms outperform and generalize MF and BP.
Jesus eAvila
2014-11-01
Full Text Available It is assumed that DNA sequences are conserved in the diverse cell types present in a multicellular organism like the human being. Thus, in order to compare the sequences in the genome of DNA from different individuals, nucleic acid is commonly isolated from a single tissue. In this regard, blood cells are widely used for this purpose because of their availability. Thus blood DNA has been used to study genetic familiar diseases that affect other tissues and organs, such as the liver, heart, and brain. While this approach is valid for the identification of familial diseases in which mutations are present in parental germinal cells and, therefore, in all the cells of a given organism, it is not suitable to identify sporadic diseases in which mutations might occur in specific somatic cells. This review addresses somatic DNA variations in different tissues or cells (mainly in the brain of single individuals and discusses whether the dogma of DNA invariance between cell types is indeed correct. We will also discuss how single nucleotide somatic variations arise, focusing on the presence of specific DNA mutations in the brain.
Harmonically excited orbital variations
Morgan, T.
1985-01-01
Rephrasing the equations of motion for orbital maneuvers in terms of Lagrangian generalized coordinates instead of Newtonian rectangular cartesian coordinates can make certain harmonic terms in the orbital angular momentum vector more readily apparent. In this formulation the equations of motion adopt the form of a damped harmonic oscillator when torques are applied to the orbit in a variationally prescribed manner. The frequencies of the oscillator equation are in some ways unexpected but can nonetheless be exploited through resonant forcing functions to achieve large secular variations in the orbital elements. Two cases are discussed using a circular orbit as the control case: (1) large changes in orbital inclination achieved by harmonic excitation rather than one impulsive velocity change, and (2) periodic and secular changes to the longitude of the ascending node using both stable and unstable excitation strategies. The implications of these equations are also discussed for both artificial satellites and natural satellites. For the former, two utilitarian orbits are suggested, each exploiting a form of harmonic excitation. 5 refs
Mordred: a molecular descriptor calculator.
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.
Propagation calculation for reactor cases
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.)
Variationally Asymptotically Stable Difference Systems
Goo YoonHoe
2007-01-01
Full Text Available We characterize the h-stability in variation and asymptotic equilibrium in variation for nonlinear difference systems via n∞-summable similarity and comparison principle. Furthermore we study the asymptotic equivalence between nonlinear difference systems and their variational difference systems by means of asymptotic equilibria of two systems.
Elastic scattering of positronium: Application of the confined variational method
Zhang, Junyi
2012-08-01
We demonstrate for the first time that the phase shift in elastic positronium-atom scattering can be precisely determined by the confined variational method, in spite of the fact that the Hamiltonian includes an unphysical confining potential acting on the center of mass of the positron and one of the atomic electrons. As an example, we study the S-wave elastic scattering for the positronium-hydrogen scattering system, where the existing 4% discrepancy between the Kohn variational calculation and the R-matrix calculation is resolved. © Copyright EPLA, 2012.
Elastic scattering of positronium: Application of the confined variational method
Zhang, Junyi; Yan, Zong-Chao; Schwingenschlö gl, Udo
2012-01-01
We demonstrate for the first time that the phase shift in elastic positronium-atom scattering can be precisely determined by the confined variational method, in spite of the fact that the Hamiltonian includes an unphysical confining potential acting on the center of mass of the positron and one of the atomic electrons. As an example, we study the S-wave elastic scattering for the positronium-hydrogen scattering system, where the existing 4% discrepancy between the Kohn variational calculation and the R-matrix calculation is resolved. © Copyright EPLA, 2012.
Variational techniques in non-perturbative QCD
Kovner, Alex; Kovner, Alex
2004-01-01
We review attempts to apply the variational principle to understand the vacuum of non-abelian gauge theories. In particular, we focus on the method explored by Ian Kogan and collaborators, which imposes exact gauge invariance on the trial Gaussian wave functional prior to the minimization of energy. We describe the application of the method to a toy model -- confining compact QED in 2+1 dimensions -- where it works wonderfully and reproduces all known non-trivial results. We then follow its applications to pure Yang-Mills theory in 3+1 dimensions at zero and finite temperature. Among the results of the variational calculation are dynamical mass generation and the analytic description of the deconfinement phase transition.
Diurnal variations of tritium uptake by plants
Hettinger, M.; Diabate, S.; Strack, S.
1991-02-01
The influence of the diurnal cycle is important for the behaviour of environmental tritium in the vegetation. A mathematical model has been used to calculate the deposition of tritium in plants as a function of diurnal variations of climatic parameters. The necessary physiological parameters (relationship of net photosynthesis and growth) were derived from growth experiments for tomatoes and maize. In chamber experiments, tomato and maize plants were exposed to tritium with natural diurnal variations of the climatic conditions. Within the range of standard deviations the measured concentrations of tritium in tissue free water of tomatoes correspond well to the estimated values. Furthermore, the incorporation into non-exchangeable organically bound tritium (OBT nx) can be sufficiently modelled and explained. There are deviations from the estimated concentrations in some parts of maize leaves. (orig.) [de
Progress in classical and quantum variational principles
Gray, C G; Karl, G; Novikov, V A
2004-01-01
We review the development and practical uses of a generalized Maupertuis least action principle in classical mechanics in which the action is varied under the constraint of fixed mean energy for the trial trajectory. The original Maupertuis (Euler-Lagrange) principle constrains the energy at every point along the trajectory. The generalized Maupertuis principle is equivalent to Hamilton's principle. Reciprocal principles are also derived for both the generalized Maupertuis and the Hamilton principles. The reciprocal Maupertuis principle is the classical limit of Schroedinger's variational principle of wave mechanics and is also very useful to solve practical problems in both classical and semiclassical mechanics, in complete analogy with the quantum Rayleigh-Ritz method. Classical, semiclassical and quantum variational calculations are carried out for a number of systems, and the results are compared. Pedagogical as well as research problems are used as examples, which include nonconservative as well as relativistic systems. '... the most beautiful and important discovery of Mechanics.' Lagrange to Maupertuis (November 1756)
Modeling response variation for radiometric calorimeters
Mayer, R.L. II.
1986-01-01
Radiometric calorimeters are widely used in the DOE complex for accountability measurements of plutonium and tritium. Proper characterization of response variation for these instruments is, therefore, vital for accurate assessment of measurement control as well as for propagation of error calculations. This is not difficult for instruments used to measure items within a narrow range of power values; however, when a single instrument is used to measure items over a wide range of power values, improper estimates of uncertainty can result since traditional error models for radiometric calorimeters assume that uncertainty is not a function of sample power. This paper describes methods which can be used to accurately estimate random response variation for calorimeters used to measure items over a wide range of sample powers. The model is applicable to the two most common modes of calorimeter operation: heater replacement and servo control. 5 refs., 4 figs., 1 tab
Calculation of magnetic hyperfine constants
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
Parameters calculation of shielding experiment
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
Insertion device calculations with mathematica
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.
PHEBUS-FPTO Benchmark calculations
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
Variational model for one-dimensional quantum magnets
Kudasov, Yu. B.; Kozabaranov, R. V.
2018-04-01
A new variational technique for investigation of the ground state and correlation functions in 1D quantum magnets is proposed. A spin Hamiltonian is reduced to a fermionic representation by the Jordan-Wigner transformation. The ground state is described by a new non-local trial wave function, and the total energy is calculated in an analytic form as a function of two variational parameters. This approach is demonstrated with an example of the XXZ-chain of spin-1/2 under a staggered magnetic field. Generalizations and applications of the variational technique for low-dimensional magnetic systems are discussed.
Monte Carlo calculations of few-body and light nuclei
Wiringa, R.B.
1992-01-01
A major goal in nuclear physics is to understand how nuclear structure comes about from the underlying interactions between nucleons. This requires modelling nuclei as collections of strongly interacting particles. Using realistic nucleon-nucleon potentials, supplemented with consistent three-nucleon potentials and two-body electroweak current operators, variational Monte Carlo methods are used to calculate nuclear ground-state properties, such as the binding energy, electromagnetic form factors, and momentum distributions. Other properties such as excited states and low-energy reactions are also calculable with these methods
Bounces and the calculation of quantum tunneling effects
Liang, J.; Mueller-Kirsten, H.J.W.
1992-01-01
The imaginary part of the energy of the metastable ground state for the inverted double-well potential is calculated by using the path-integral method. The tunneling process is dominated by bounces. It is shown that the evaluation of the determinant of the second variation of the action at the bounce can be avoided, and that the imaginary part of the energy results directly from characteristic properties of the bounce itself, namely, the antisymmetry of its first time derivative under time reversal. The imaginary part of the result is in exact agreement with that of the well-known WKB calculation of Bender and Wu
Relativistic calculation of dielectronic recombination for He-like krypton
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.
CALCULATIONS OF DOUBLE IMPURITY DIFFUSION IN INTEGRATED CIRCUIT PRODUCTION
V. A. Bondarev
2005-01-01
Full Text Available Analytical formulae for calculating simultaneous diffusion of two impurities in silicon are presented. The formulae are based on analytical solutions of diffusion equations that have been obtained for the first time by the author while using some special mathematical functions. In contrast to usual formal mathematical approaches, new functions are determined in the process of investigation of real physical models. Algorithms involve some important relations from thermodynamics of irreversible processes and also variational thermodynamic functionals that were previously obtained by the author for transfer processes. Calculations considerably reduce the time required for development of new integrated circuits.
A new method for the automatic calculation of prosody
GUIDINI, Annie
1981-01-01
An algorithm is presented for the calculation of the prosodic parameters for speech synthesis. It uses the melodic patterns, composed of rising and falling slopes, suggested by G. CAELEN, and rests on: 1. An analysis into units of meaning to determine a melodic pattern 2. the calculation of the numeric values for the prosodic variations of each syllable; 3. The use of a table of vocalic values for the three parameters for each vowel according to the consonantal environment and of a table of standard duration for consonants. This method was applied in the 'SARA' program of synthesis with satisfactory results. (author) [fr
Microscopic calculations of nuclear structure and nuclear correlations
Wiringa, R.B.
1992-01-01
A major goal in nuclear physics is to understand how nuclear structure comes about from the underlying interactions between nucleons. This requires modelling nuclei as collections of strongly interacting particles. Using realistic nucleon-nucleon potentials, supplemented with consistent three-nucleon potentials and two-body electroweak current operators, variational Monte Carlo methods are used to calculate nuclear ground-state properties, such as the binding energy, electromagnetic form factors, and momentum distributions. Other properties such as excited states and low-energy reactions are also calculable with these methods
Automatic calculations of electroweak processes
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)
Calculation methods in program CCRMN
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.
Friction and wear calculation methods
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
Selfconsistent calculations at finite temperatures
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.)
Benchmark neutron porosity log calculations
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
Molecular calculations with B functions
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
Lattice calculations in gauge theory
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
Evaluation of variational approximations
Trevisan, L.A.
1991-01-01
In Feynman's approach to quantum statistical mechanics, the partition function can e represented as a path integral. A recently proposed variation method of Feynman-Kleinert is able to transform the path integral into an integral in phase space, in which the quantum fluctuations have been taken care of by introducing the effective classical potential. This method has been testes with succeed for the smooth potentials and for the singular potential of delta. The method to the strong singular potentials is applied: a quadratic potential and a linear potential both with a rigid wall at the origin. By satisfying the condition that the density of the particle be vanish at the origin, and adapted method of Feynman-Kleinert in order to improve the method is introduced. (author)
Comparison of predicted and measured variations of indoor radon concentration
Arvela, H.; Voutilainen, A.; Maekelaeinen, I.; Castren, O.; Winqvist, K.
1988-01-01
Prediction of the variations of indoor radon concentration were calculated using a model relating indoor radon concentration to radon entry rate, air infiltration and meteorological factors. These calculated variations have been compared with seasonal variations of 33 houses during 1-4 years, with winter-summer concentration ratios of 300 houses and the measured diurnal variation. In houses with a slab in ground contact the measured seasonal variations are quite often in agreement with variations predicted for nearly pure pressure difference driven flow. The contribution of a diffusion source is significant in houses with large porous concrete walls against the ground. Air flow due to seasonally variable thermal convection within eskers strongly affects the seasonal variations within houses located thereon. Measured and predicted winter-summer concentration ratios demonstrate that, on average, the ratio is a function of radon concentration. The ratio increases with increasing winter concentration. According to the model the diurnal maximum caused by a pressure difference driven flow occurs in the morning, a finding which is in agreement with the measurements. The model presented can be used for differentiating between factors affecting radon entry into houses. (author)
Methods for Melting Temperature Calculation
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
Variational study of the pair hopping model
Fazekas, P.
1990-01-01
We study the ground state of a Hamiltonian introduced by Kolb and Penson for modelling situations in which small electron pairs are formed. The Hamiltonian consists of a tight binding band term, and a term describing the nearest neighbour hopping of electron pairs. We give a Gutzwiller-type variational treatment, first with a single-parameter Ansatz treated in the single site Gutzwiller approximation, and then with more complicated trial wave functions, and an improved Gutzwiller approximation. The calculation yields a transition from a partially paired normal state, in which the spin susceptibility has a diminished value, into a fully paired state. (author). 16 refs, 2 figs
Temporal super resolution using variational methods
Keller, Sune Høgild; Lauze, Francois Bernard; Nielsen, Mads
2010-01-01
Temporal super resolution (TSR) is the ability to convert video from one frame rate to another and is as such a key functionality in modern video processing systems. A higher frame rate than what is recorded is desired for high frame rate displays, for super slow-motion, and for video/film format...... observed when watching video on large and bright displays where the motion of high contrast edges often seem jerky and unnatural. A novel motion compensated (MC) TSR algorithm using variational methods for both optical flow calculation and the actual new frame interpolation is presented. The flow...
Dynamics of nonholonomic systems from variational principles embedded variation identity
Guo Yongxin; Liu Shixing; Liu Chang; Chang Peng
2009-01-01
Nondeterminacy of dynamics, i.e., the nonholonomic or the vakonomic, fundamental variational principles, e.g., the Lagrange-d'Alembert or Hamiltonian, and variational operators, etc., of nonholonomic mechanical systems can be attributed to the non-uniqueness of ways how to realize nonholonomic constraints. Making use of a variation identity of nonholonomic constraints embedded into the Hamilton's principle with the method of Lagrange undetermined multipliers, three kinds of dynamics for the nonholonomic systems including the vakonomic and nonholonomic ones and a new one are obtained if the variation is respectively reduced to three conditional variations: vakonomic variation, Hoelder's variation and Suslov's variation, defined by the identity. Therefore, different dynamics of nonholonomic systems can be derived from an integral variational principle, utilizing one way of embedding constraints into the principle, with different variations. It is verified that the similar embedding of the identity into the Lagrange-d'Alembert principle gives rise to the nonholonomic dynamics but fails to give the vakonomic one unless the constraints are integrable.
Dynamics of nonholonomic systems from variational principles embedded variation identity
Guo Yongxin, E-mail: yxguo@lnu.edu.c [College of Physics, Liaoning University, Shenyang 110036 (China); Liu Shixing [College of Physics, Liaoning University, Shenyang 110036 (China); Liu Chang; Chang Peng [Department of Applied Mechanics, Beijing Institute of Technology, Beijing 100081 (China)
2009-10-19
Nondeterminacy of dynamics, i.e., the nonholonomic or the vakonomic, fundamental variational principles, e.g., the Lagrange-d'Alembert or Hamiltonian, and variational operators, etc., of nonholonomic mechanical systems can be attributed to the non-uniqueness of ways how to realize nonholonomic constraints. Making use of a variation identity of nonholonomic constraints embedded into the Hamilton's principle with the method of Lagrange undetermined multipliers, three kinds of dynamics for the nonholonomic systems including the vakonomic and nonholonomic ones and a new one are obtained if the variation is respectively reduced to three conditional variations: vakonomic variation, Hoelder's variation and Suslov's variation, defined by the identity. Therefore, different dynamics of nonholonomic systems can be derived from an integral variational principle, utilizing one way of embedding constraints into the principle, with different variations. It is verified that the similar embedding of the identity into the Lagrange-d'Alembert principle gives rise to the nonholonomic dynamics but fails to give the vakonomic one unless the constraints are integrable.
Calculation of vapour pressures over mixed carbide fuels
Joseph, M.; Mathews, C.K.
1988-01-01
Vapour pressure over the uranium-plutonium mixed carbide (Usub(l-p) Pusub(p C) was calculated in the temperature range of 1300-9000 for various compositions (p=0.1 to 0.7). Effects of variation of the sesquicarbide content were also studied. The principle of corresponding states was applied to UC and mixed carbides to obtain the equation of state. (author)
Calculated surface-energy anomaly in the 3d metals
Aldén, M.; Skriver, Hans Lomholt; Mirbt, S.
1992-01-01
Local-spin-density theory and a Green’s-function technique based on the linear muffin-tin orbitals method have been used to calculate the surface energy of the 3d metals. The theory explains the variation of the values derived from measurements of the surface tension of liquid metals including...... the pronounced anomaly occurring between vanadium and nickel in terms of a decrease in the d contribution caused by spin polarization....
Development of My Footprint Calculator
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.
Calculations of nucleon structure functions
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.)
Data Acquisition and Flux Calculations
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....
Ab Initio Calculations of Oxosulfatovanadates
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...
Coil protection calculator for TFTR
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)
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
Introduction to calculations of recuperators
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)
Photoproduction data for heating calculations
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)
Methods for magnetostatic field calculation
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
Prenatal radiation exposure. Dose calculation
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.
Calculating zeros: Non-equilibrium free energy calculations
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
Petrovici, A.; Schmid, K.W.; Faessler, A.; Baktash, C.; Shashi, P.
1999-01-01
For a unified description of the structure of medium mass proton-rich nuclei at low as well as high angular momenta we used the complex version of the Excited Vampir approach. We employed chains of variational calculations based on symmetry-projected essentially complex Hartree-Fock-Bogoliubov (HFB) vacua which include neutron-proton pairing and unnatural-parity correlations. Since the Vampir approaches allow the use of rather large model spaces and of general two-body interactions, large-scale nuclear structure studies going far beyond the abilities of the conventional shell-model configuration-mixing approach are possible. Furthermore, since these approaches provide detailed spectroscopic information for the lowest few states for each spin and parity, they also have considerable advantages with respect to the shell-model Monte Carlo method in which only expectation values of operators in the thermodynamic ensembles or the ground state can be calculated. Our previous investigations on microscopic aspects of shape coexistence in N∼Z nuclei in the A∼70 mass region indicated the presence of a strong competition between particular configurations based on large and small oblate and prolate quadrupole deformations. Furthermore, since in N = Z nuclei neutrons and protons fill the same single particle orbits, the isovector neutron-proton and the like-nucleon pairing correlations were found to be strongly competitive in even-even systems. In addition, the neutron and proton alignments with increasing angular momentum occur simultaneously in these nuclei. On the other hand the theoretical results suggest that certain properties of these nuclei are extremely sensitive to small variations of particular parts of the effective Hamiltonian. Thus, our results indicate that the oblate-prolate coexistence and mixing at low spins depend on the strengths of the neutron-proton T = 0 matrix elements involving nucleons occupying f 5/2 (f 7/2 ) and g 9/2 single particle orbits
Calculations for very low energy scattering of positrons by molecular hydrogen
Cooper, J.N. [School of Mathematical Sciences, University of Nottingham, Nottingham NG7 2RD (United Kingdom)], E-mail: james.cooper@maths.nottingham.ac.uk; Armour, E.A.G. [School of Mathematical Sciences, University of Nottingham, Nottingham NG7 2RD (United Kingdom)
2008-02-15
We give a progress report on ongoing calculations of phase shifts for very low energy elastic scattering of positrons by molecular hydrogen, using the generalised Kohn variational method. Further, provisional calculations of Z{sub eff} for molecular hydrogen at low energies are presented and discussed. The preliminary nature of the work is emphasised throughout.
Polarizer reflectivity variations
Ozarski, R.G.; Prior, J.
1980-01-01
On Shiva the beam energy along the chain is monitored using available reflections and/or transmission through beam steering, splitting, and polarizing optics without the intrusion of any additional glass for diagnostics. On the preamp table the diagnostic signal is obtained from the signal transmitted through turning mirrors. At the input of each chain the signal is obtained from the transmission through one of the mirrors used for the chain input alignment sensor (CHIP). At the chain output the transmission through the final turning mirror is used. These diagnostics have proved stable and reliable. However, one of the prime diagnostic locations is at the output of the beta rod. The energy at this location is measured by collecting small reflections from the last polarizer surface of the beta Pockels cell polarizer package. Unfortunately, calibration of this diagnostic has varied randomly, seldom remaining stable for a week or more. The cause of this fluctuation has been investigated for the past year and'it has been discovered that polarizer reflectivity varies with humidity. This report will deal with the possible causes that were investigated, the evidence that humidity is causing the variation, and the associated mechanism
Mechanical calculation of heat exchangers
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
CONTRIBUTION FOR MINING ATMOSPHERE CALCULATION
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.
The Collective Practice of Calculation
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...
Computer programs for lattice calculations
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
Coil protection calculator for TFTR
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
Rotor calculations for neutron spectroscopy
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
Parallel plasma fluid turbulence calculations
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
Microcomputer generated pipe support calculations
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
Calculational methods for lattice cells
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
Calculation of groundwater travel time
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
Krasnoshchekov, Sergey V.; Schutski, Roman S.; Craig, Norman C.; Sibaev, Marat; Crittenden, Deborah L.
2018-02-01
Three dihalogenated methane derivatives (CH2F2, CH2FCl, and CH2Cl2) were used as model systems to compare and assess the accuracy of two different approaches for predicting observed fundamental frequencies: canonical operator Van Vleck vibrational perturbation theory (CVPT) and vibrational configuration interaction (VCI). For convenience and consistency, both methods employ the Watson Hamiltonian in rectilinear normal coordinates, expanding the potential energy surface (PES) as a Taylor series about equilibrium and constructing the wavefunction from a harmonic oscillator product basis. At the highest levels of theory considered here, fourth-order CVPT and VCI in a harmonic oscillator basis with up to 10 quanta of vibrational excitation in conjunction with a 4-mode representation sextic force field (SFF-4MR) computed at MP2/cc-pVTZ with replacement CCSD(T)/aug-cc-pVQZ harmonic force constants, the agreement between computed fundamentals is closer to 0.3 cm-1 on average, with a maximum difference of 1.7 cm-1. The major remaining accuracy-limiting factors are the accuracy of the underlying electronic structure model, followed by the incompleteness of the PES expansion. Nonetheless, computed and experimental fundamentals agree to within 5 cm-1, with an average difference of 2 cm-1, confirming the utility and accuracy of both theoretical models. One exception to this rule is the formally IR-inactive but weakly allowed through Coriolis-coupling H-C-H out-of-plane twisting mode of dichloromethane, whose spectrum we therefore revisit and reassign. We also investigate convergence with respect to order of CVPT, VCI excitation level, and order of PES expansion, concluding that premature truncation substantially decreases accuracy, although VCI(6)/SFF-4MR results are still of acceptable accuracy, and some error cancellation is observed with CVPT2 using a quartic force field.
Stroobants, A. K.; Goldschmidt, H. M. J.; Plebani, M.
2003-01-01
Background: Random, systematic and sporadic errors, which unfortunately are not uncommon in laboratory medicine, can have a considerable impact on the well being of patients. Although somewhat difficult to attain, our main goal should be to prevent all possible errors. A good insight on error-prone
Calculation of vibrational frequencies through a variational reduced-coupling approach.
Scribano, Yohann; Benoit, David M
2007-10-28
In this study, we present a new method to perform accurate and efficient vibrational configuration interaction computations for large molecular systems. We use the vibrational self-consistent field (VSCF) method to compute an initial description of the vibrational wave function of the system, combined with the single-to-all approach to compute a sparse potential energy surface at the chosen ab initio level of theory. A Davidson scheme is then used to diagonalize the Hamiltonian matrix built on the VSCF virtual basis. Our method is applied to the computation of the OH-stretch frequency of formic acid and benzoic acid to demonstrate the efficiency and accuracy of this new technique.
MARIOLA: A model for calculating the response of mediterranean bush ecosystem to climatic variations
Uso-Domenech, J.L.; Ramo, M.P. [Department of Mathematics, Campus de Penyeta Roja, University Jaume I, Castellon (Spain); Villacampa-Esteve, Y. [Department of Analysis and Applied Mathematics, University of Alicante (Spain); Stuebing-Martinez, G. [Department of Botany, University of Valencia (Spain); Karjalainen, T. [Faculty of Forestry, University of Joensuu (Finland)
1995-07-01
The paper summarizes the bush ecosystem model developed for assessing the effects of climatic change on the behaviour of mediterranean bushes assuming that temperature, humidity and rain-fall are the basic dimensions of the niche occupied by shrub species. In this context, changes in the monthly weather pattern serve only to outline the growth conditions due to the nonlinearity of response of shrubs to climatic factors. The plant-soil-atmosphere system is described by means of ordinary non-linear differential equations for the state variables: green biomass, woody biomass, the residues of green and woody biomasses, faecal detritus of mammals on the soil, and the total organic matter of the soil. The behaviour of the flow variables is described by means of equations obtained from non-linear multiple regressions from the state variables and the input variables. The model has been applied with success to the behaviour of Cistus albidus in two zones of the Province of Alicante (Spain). The data base for the parametrical locations (zone 1) and validation (zone 2) is based upon measurements taken weekly over a 2-year period. The model is used to simulate the response of this shrub to a decreasing tendency in precipitation combined with a simultaneous rise in temperature. A period of 10 years is simulated and it is observed that plants with woody biomass smaller than 85 g die between the first and the third month and other plants` biomass decreases during this period, and strongly thereafter
Tight-binding calculation of Ti-Rh--type phase diagram
Sluiter, M.; Turchi, P.; Fu Zezhong; de Fontaine, D.
1988-01-01
Tight-binding electronic band-structure calculations were combined with a free-energy expression from a statistical mechanical method called the cluster-variation method. The effective pair interactions used in the cluster-variation calculation were evaluated by the generalized perturbation method. Only d orbitals were included and the numbers of d electrons per atom were taken to be three for the pure A element and eight for the pure B. A phase diagram was constructed incorporating, for the first time, both fcc and bcc lattices and their simple-ordered superstructures. The calculated diagram agreed reasonably well with those determined empirically for Ti-Rh or Ti-Ir
Microscopic optical potential calculations of finite nuclei with extended skyrme forces
Yuan Haiji; Ye Weilei; Gao Qin; Shen Qingbiao
1986-01-01
Microscopic optical potential calculations in the Hartree-Fock (HF) approximation with Extended Skyrme forces are investigated. The HF equation is derived from the variation principle and the potential formula of spherical nuclei is obtained by two different ways. Then the calculations for symmetrid nuclei 16 O, 40 Ca and asymmetric nucleus 90 Zr with eight sets of Skyrme force parameters are presented. Our results show that the potential form and variating tendency with incident energy are reasonable and there apparently appears a 'wine-bottle-bottom' shape in the intermediate energy region. Furthermore, our calculations reflect shell effects clearly
Ab initio calculations on collisions of low energy electrons with polyatomic molecules
Rescigno, T.N.
1991-01-01
The Kohn variational method is one of simplest, and oldest, techniques for performing scattering calculations. Nevertheless, a number of formal problems, as well as practical difficulties associated with the computation of certain required matrix elements, delayed its application to electron--molecule scattering problems for many years. This paper will describe the recent theoretical and computational developments that have made the ''complex'' Kohn variational method a practical tool for carrying out calculations of low energy electron--molecule scattering. Recent calculations on a number of target molecules will also be summarized. 41 refs., 7 figs
Update on Light-Ion Calculations
Schultz, David R.
2013-01-01
During the time span of the CRP, calculations were (1) initiated extending previous work regarding elastic and transport cross sections relevant to light-species impurity-ion transport modeling, (2) completed for total and state-selective charge transfer (C 5+ , N 6+ , O 6+ , O 7+ + H; C 5+ , C 6+ , O 7+ , O 8+ + He; and C 6+ + H, H 2 ) for diagnostics such as charge exchange recombination spectroscopy, and (3) completed for excitation of atomic hydrogen by ion impact (H + , He 2+ , Be 4+ , C 6+ ) for diagnostics including beam emission spectroscopy and motional Stark effect spectroscopy. The first calculations undertaken were to continue work begun more than a decade ago providing plasma modelers with elastic total and differential cross sections, and related transport cross sections, used to model transport of hydrogen ions, atoms, and molecules as well as other species including intrinsic and extrinsic impurities. This body of work was reviewed in the course of reporting recent new calculations in a recent paper (P.S. Krstic and D.R. Schultz, Physics of Plasmas, 16, 053503 (2009)). After initial calculations for H + + O were completed, work was discontinued in light of other priorities. Charge transfer data for diagnostics provide important knowledge about the state of the plasma from the edge to the core and are therefore of significant interest to continually evaluate and improve. Further motivation for such calculations comes from recent and ongoing benchmark measurements of the total charge transfer cross section being made at Oak Ridge National Laboratory by C.C. Havener and collaborators. We have undertaken calculations using a variety of theoretical approaches, each applicable within a range of impact energies, that have led to the creation of a database of recommended state-selective and total cross sections composed of results from the various methods (MOCC, AOCC, CTMC, results from the literature) within their overlapping ranges of applicability
Evaluation and validation of criticality codes for fuel dissolver calculations
Santamarina, A.; Smith, H.J.; Whitesides, G.E.
1991-01-01
During the past ten years an OECD/NEA Criticality Working Group has examined the validity of criticality safety computational methods. International calculation tools which were shown to be valid in systems for which experimental data existed were demonstrated to be inadequate when extrapolated to fuel dissolver media. A theoretical study of the main physical parameters involved in fuel dissolution calculations was performed, i.e. range of moderation, variation of pellet size and the fuel double heterogeneity effect. The APOLLO/P IC method developed to treat this latter effect permits us to supply the actual reactivity variation with pellet dissolution and to propose international reference values. The disagreement among contributors' calculations was analyzed through a neutron balance breakdown, based on three-group microscopic reaction rates. The results pointed out that fast and resonance nuclear data in criticality codes are not sufficiently reliable. Moreover the neutron balance analysis emphasized the inadequacy of the standard self-shielding formalism to account for 238 U resonance mutual self-shielding in the pellet-fissile liquor interaction. The benchmark exercise has resolved a potentially dangerous inadequacy in dissolver calculations. (author)
Green's function Monte Carlo calculations of /sup 4/He
Carlson, J.A.
1988-01-01
Green's Function Monte Carlo methods have been developed to study the ground state properties of light nuclei. These methods are shown to reproduce results of Faddeev calculations for A = 3, and are then used to calculate ground state energies, one- and two-body distribution functions, and the D-state probability for the alpha particle. Results are compared to variational Monte Carlo calculations for several nuclear interaction models. 31 refs.
Variational method for inverting the Kohn-Sham procedure
Kadantsev, Eugene S.; Stott, M.J.
2004-01-01
A procedure based on a variational principle is developed for determining the local Kohn-Sham (KS) potential corresponding to a given ground-state electron density. This procedure is applied to calculate the exchange-correlation part of the effective Kohn-Sham (KS) potential for the neon atom and the methane molecule
Optimization of the variational basis in the three body problem
Simenog, I.V.; Pushkash, O.M.; Bestuzheva, A.B.
1995-01-01
The procedure of variational oscillator basis optimization is proposed to the calculation the energy spectra of three body systems. The hierarchy of basis functions is derived and energies of ground and excited states for three gravitating particles is obtained with high accuracy. 12 refs
Enabling Students to Understand Measures of Central Tendency and Variation
Suco, Erika; Samere, Marie; Hong, Siu Lun
2012-01-01
Somewhere in a programme of study for mathematics in Key Stages 3 and 4 you would expect to find the terms mean, mode, median, and range. You might even find the terms central tendency, and variation. Many students following such a programme will be able to calculate the mean, most will be able to quote the mode, and some students will be able to…
HGVA: the Human Genome Variation Archive.
Lopez, Javier; Coll, Jacobo; Haimel, Matthias; Kandasamy, Swaathi; Tarraga, Joaquin; Furio-Tari, Pedro; Bari, Wasim; Bleda, Marta; Rueda, Antonio; Gräf, Stefan; Rendon, Augusto; Dopazo, Joaquin; Medina, Ignacio
2017-07-03
High-profile genomic variation projects like the 1000 Genomes project or the Exome Aggregation Consortium, are generating a wealth of human genomic variation knowledge which can be used as an essential reference for identifying disease-causing genotypes. However, accessing these data, contrasting the various studies and integrating those data in downstream analyses remains cumbersome. The Human Genome Variation Archive (HGVA) tackles these challenges and facilitates access to genomic data for key reference projects in a clean, fast and integrated fashion. HGVA provides an efficient and intuitive web-interface for easy data mining, a comprehensive RESTful API and client libraries in Python, Java and JavaScript for fast programmatic access to its knowledge base. HGVA calculates population frequencies for these projects and enriches their data with variant annotation provided by CellBase, a rich and fast annotation solution. HGVA serves as a proof-of-concept of the genome analysis developments being carried out by the University of Cambridge together with UK's 100 000 genomes project and the National Institute for Health Research BioResource Rare-Diseases, in particular, deploying open-source for Computational Biology (OpenCB) software platform for storing and analyzing massive genomic datasets. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.
Calculation of relativistic and isotope shifts in Mg I
Berengut, J.C.; Flambaum, V.V.; Kozlov, M.G.
2005-01-01
We present an ab initio method of calculation of the isotope and relativistic shifts in atoms with a few valence electrons. It is based on an energy calculation involving the combination of the configuration-interaction method and many-body perturbation theory. This work is motivated by analyses of quasar absorption spectra that suggest that the fine-structure constant α was smaller at an early epoch. Relativistic shifts are needed to measure this variation of α, while isotope shifts are needed to resolve systematic effects in this study. The isotope shifts can also be used to measure isotopic abundances in gas clouds in the early universe, which are needed to study nuclear reactions in stars and supernovae and test models of chemical evolution. This paper shows that the isotope shift in magnesium can be calculated to very high precision using our method
Variational field theoretic approach to relativistiv meson-nucleon scattering
Alexandrou, C.; Rosenfelder, R.; Schreiber, A.W.; TRIUMF, Vancouver, BC; Adelaide Univ., SA; Adelaide Univ., SA; Univ. Adelaide
1998-01-01
Non-perturbative polaron variational methods are applied, within the so-called particle or worldline representation of relativistic field theory, to study scattering in the context of the scalar Wick-Cutkosky model. Important features of the variational calculation are that it is a controlled approximation scheme valid for arbitrary coupling strengths, the Green functions have all the cuts and poles expected for the exact result at any order in perturbation theory and that the variational parameters are simultaneously sensitive to the infrared as well as the ultraviolet behaviour of the theory. We generalize the previously used quadratic trial action by allowing more freedom for off-shell propagation without a change in the on-shell variational equations and evaluate the scattering amplitude at first order in the variational scheme. Particular attention is paid to the s-channel scattering near threshold because here non-perturbative effects can be large. We check the unitarity of a our numerical calculation and find it greatly improved compared to perturbation theory and to the zeroth order variational results. (orig.)
Nuclear data library in design calculation
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)
Transmission line sag calculations using interval mathematics
Shaalan, H. [Institute of Electrical and Electronics Engineers, Washington, DC (United States)]|[US Merchant Marine Academy, Kings Point, NY (United States)
2007-07-01
Electric utilities are facing the need for additional generating capacity, new transmission systems and more efficient use of existing resources. As such, there are several uncertainties associated with utility decisions. These uncertainties include future load growth, construction times and costs, and performance of new resources. Regulatory and economic environments also present uncertainties. Uncertainty can be modeled based on a probabilistic approach where probability distributions for all of the uncertainties are assumed. Another approach to modeling uncertainty is referred to as unknown but bounded. In this approach, the upper and lower bounds on the uncertainties are assumed without probability distributions. Interval mathematics is a tool for the practical use and extension of the unknown but bounded concept. In this study, the calculation of transmission line sag was used as an example to demonstrate the use of interval mathematics. The objective was to determine the change in cable length, based on a fixed span and an interval of cable sag values for a range of temperatures. The resulting change in cable length was an interval corresponding to the interval of cable sag values. It was shown that there is a small change in conductor length due to variation in sag based on the temperature ranges used in this study. 8 refs.
Calculation of the energetics of chemical reactions
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.
Nuclear winter - a calculative experiment
Aleksandrov, V.B.; Stenchikov, G.L.
1985-01-01
Using a hydrodynamic model of the Earth climate the climatic consequences following carbon dioxide concentration augmentation in the Earth atmosphere, effects of aerosol contamination and solar constant variation due to the use of nuclear weapon are studied. Results of studying the sensitivity of average annual climatic regime of the atmosphere and ocean general circulation to a sudde extremely strong, long-term change in optical properties of the air in the short-wave portion of the spectrum are discussed. These changes could be caused by contamination of the atmosphere with dust during a nuclear conflict and soot resulting from fires. It is shown, that after nuclear war according to practically any scenario, people who would survive the first blow will find themselves in conditions of a severe cold, darkness, absence of water, food and fuel under the effect of a powerful radiation, contaminants, diseases and under extreme pycological stress
Evaluation and validation of criticality codes for fuel dissolver calculations
Santamarina, A.; Smith, H.J.; Whitesides, G.E.
1991-01-01
During the past ten years an OECD/NEA Criticality Working Group has examined the validity of criticality safety computational methods. International calculation tools which were shown to be valid in systems for which experimental data existed were demonstrated to be inadequate when extrapolated to fuel dissolver media. The spread of the results in the international calculation amounted to ± 12,000 pcm in the realistic fuel dissolver exercise n degrees 19 proposed by BNFL, and to ± 25,000 pcm in the benchmark n degrees 20 in which fissile material in solid form is surrounded by fissile material in solution. A theoretical study of the main physical parameters involved in fuel dissolution calculations was performed, i.e. range of moderation, variation of pellet size and the fuel double heterogeneity effect. The APOLLO/P IC method developed to treat latter effect, permits us to supply the actual reactivity variation with pellet dissolution and to propose international reference values. The disagreement among contributors' calculations was analyzed through a neutron balance breakdown, based on three-group microscopic reaction rates solicited from the participants. The results pointed out that fast and resonance nuclear data in criticality codes are not sufficiently reliable. Moreover the neutron balance analysis emphasized the inadequacy of the standard self-shielding formalism (NITAWL in the international SCALE package) to account for 238 U resonance mutual self-shielding in the pellet-fissile liquor interaction. Improvements in the up-dated 1990 contributions, as do recent complementary reference calculations (MCNP, VIM, ultrafine slowing-down CGM calculation), confirm the need to use rigorous self-shielding methods in criticality design-oriented codes. 6 refs., 11 figs., 3 tabs
Calculation of Rydberg interaction potentials
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...
FIPRED Project - Experiments and calculations
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)
The Dental Trauma Internet Calculator
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...
Perturbation calculations with Wilson loop
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
Symmetries applied to reactor calculations
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)
Criticality calculations for safety analysis
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
Calculable resistors of coaxial design
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
Radiation shielding calculation using MCNP
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)
Techniques of nuclear structure calculations
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)
Neutronic calculation of reactor cells
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
Electronics reliability calculation and design
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
Digital calculations of engine cycles
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
Methods for calculating nonconcave entropies
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
FRELIB, Failure Reliability Index Calculation
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)
Genetic variation in California oaks
Constance I. Millar; Diane L. Delany; Lawrence A. Riggs
1990-01-01
In forestry the importance of genetic variation for successful reproduction, survival and growth has been widely documented for commercial conifers; until recently, little genetic work has been done on the California oaks. Even before the nature of genetic variation was scientifically investigated, its importance was suspected in operational forestry. Many failures of...
Exploiting natural variation in Arabidopsis
Molenaar, J.A.; Keurentjes, J.J.B.; Sanchez-Serrano, J.J.; Salinas, J.
2014-01-01
Natural variation for many traits is present within the species Arabidopsis thaliana. This chapter describes the use of natural variation to elucidate genes underlying the regulation of quantitative traits. It deals with the development and use of mapping populations, the detection and handling of
General strongly nonlinear variational inequalities
Siddiqi, A.H.; Ansari, Q.H.
1990-07-01
In this paper we develop iterative algorithms for finding approximate solutions for new classes of variational and quasi-variational inequalities which include, as special case, some known results in this field. It is shown that the solutions of the iterative schemes converge to the exact solutions. (author). 15 refs
Comparing variation across European countries
Thygesen, Lau C; Baixauli-Pérez, Cristobal; Librero-López, Julián
2015-01-01
BACKGROUND: In geographical studies, population distribution is a key issue. An unequal distribution across units of analysis might entail extra-variation and produce misleading conclusions on healthcare performance variations. This article aims at assessing the impact of building more homogeneou...
Strongly nonlinear parabolic variational inequalities.
Browder, F E; Brézis, H
1980-02-01
An existence and uniqueness result is established for a general class of variational inequalities for parabolic partial differential equations of the form partial differentialu/ partial differentialt + A(u) + g(u) = f with g nondecreasing but satisfying no growth condition. The proof is based upon a type of compactness result for solutions of variational inequalities that should find a variety of other applications.
Calculational Tool for Skin Contamination Dose Assessment
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.
Dissecting Reactor Antineutrino Flux Calculations
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.
NATIONAL STORMWATER CALCULATOR USER'S GUIDE ...
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
Adjoint electron Monte Carlo calculations
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
Dispersion relations in loop calculations
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)
Neutronics calculation of RTP core
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.
Calculation of sound propagation in fibrous materials
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....
Variational solution of the Gross-Neveu model; 2, finite-N and renormalization
Arvanitis, C; Iacomi, M; Kneur, J L; Neveu, A
1995-01-01
We show how to perform systematically improvable variational calculations in the O(2N) Gross-Neveu model for generic N, in such a way that all infinities usually plaguing such calculations are accounted for in a way compatible with the renormalization group. The final point is a general framework for the calculation of non-perturbative quantities like condensates, masses, etc..., in an asymptotically free field theory. For the Gross-Neveu model, the numerical results obtained from a "two-loop" variational calculation are in very good agreement with exact quantities down to low values of N.
The influence of nitride thickness variations on the switching speed of MNOS memory transistors
Bruun, Erik
1978-01-01
The influence of nitride thickness variations on the switching speed of MNOS memory transistors is examined. The switching time constant is calculated as a function of the nitride thickness using a model of modified Fowler-Nordheim injection. The calculated characteristics compare well with measu......The influence of nitride thickness variations on the switching speed of MNOS memory transistors is examined. The switching time constant is calculated as a function of the nitride thickness using a model of modified Fowler-Nordheim injection. The calculated characteristics compare well...
Nielen, M.M.J.; Schellevis, F.G.; Verheij, R.A.
2009-01-01
BACKGROUND: Previous studies of inter-practice variation of the prevalence of hypertension and diabetes mellitus showed wide variations between practices. However, in these studies inter-practice variation was calculated without controlling for clustering of patients within practices and without
Nielen, M.M.J.; Schellevis, F.G.; Verheij, R.A.
2009-01-01
BACKGROUND: Previous studies of inter-practice variation of the prevalence of hypertension and diabetes mellitus showed wide variations between practices. However, in these studies inter-practice variation was calculated without controlling for clustering of patients within practices and without
Validation of Calculations in a Digital Thermometer Firmware
Batagelj, V.; Miklavec, A.; Bojkovski, J.
2014-04-01
State-of-the-art digital thermometers are arguably remarkable measurement instruments, measuring outputs from resistance thermometers and/or thermocouples. Not only that they can readily achieve measuring accuracies in the parts-per-million range, but they also incorporate sophisticated algorithms for the transformation calculation of the measured resistance or voltage to temperature. These algorithms often include high-order polynomials, exponentials and logarithms, and must be performed using both standard coefficients and particular calibration coefficients. The numerical accuracy of these calculations and the associated uncertainty component must be much better than the accuracy of the raw measurement in order to be negligible in the total measurement uncertainty. In order for the end-user to gain confidence in these calculations as well as to conform to formal requirements of ISO/IEC 17025 and other standards, a way of validation of these numerical procedures performed in the firmware of the instrument is required. A software architecture which allows a simple validation of internal measuring instrument calculations is suggested. The digital thermometer should be able to expose all its internal calculation functions to the communication interface, so the end-user can compare the results of the internal measuring instrument calculation with reference results. The method can be regarded as a variation of the black-box software validation. Validation results on a thermometer prototype with implemented validation ability show that the calculation error of basic arithmetic operations is within the expected rounding error. For conversion functions, the calculation error is at least ten times smaller than the thermometer effective resolution for the particular probe type.
Electronic structure calculations on nitride semiconductors and their alloys
Dugdale, D.
2000-09-01
Calculations of the electronic properties of AIN, GaN, InN and their alloys are presented. Initial calculations are performed using the first principles pseudopotential method to obtain accurate lattice constants. Further calculations then investigate bonding in the nitrides through population analysis and density of state calculations. The empirical pseudopotential method is also used in this work. Pseudopotentials for each of the nitrides are constructed using a functional form that allows strained material and alloys to be studied. The conventional k.p valence band parameters for both zincblende and wurtzite are obtained from the empirical band structure using two different methods. A Monte-Carlo fitting of the k.p band structure to the pseudopotential data (or an effective mass method for the zincblende structure) is used to produce one set. Another set is obtained directly from the momentum matrix elements and energy eigenvalues at the centre of the Brillouin zone. Both methods of calculating k.p parameters produce band structure in excellent agreement with the original empirical band calculations near the centre of the Brillouin zone. The advantage of the direct method is that it produces consistent sets of parameters, and can be used in studies involving a series of alloy compositions. Further empirical pseudopotential method calculations are then performed for alloys of the nitrides. In particular, the variation of the band gap with alloy composition is investigated, and good agreement with theory and experiment is found. The direct method is used to obtain k.p parameters for the alloys, and is contrasted with the fitting approach. The behaviour of the nitrides under strain is also studied. In particular. valence band offsets for nitride heterojunctions are calculated, and a strong forward- backward asymmetry in the band offset is found, in good agreement with other results in the literature. (author)
SR 97 - Radionuclide transport calculations
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
SR 97 - Radionuclide transport calculations
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
Variation in Differential and Total Cross Sections Due to Different Radial Wave Functions
Williamson, W., Jr.; Greene, T.
1976-01-01
Three sets of analytical wave functions are used to calculate the Na (3s---3p) transition differential and total electron excitation cross sections by Born approximations. Results show expected large variations in values. (Author/CP)
Methodologies of Uncertainty Propagation Calculation
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
Thermodynamic Calculations for Systems Biocatalysis
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...
Calculating utility prudency issue costs
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
Shielding calculations. Optimization vs. Paradigms
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
Detailed calculations on low-energy positron-hydrogen-molecule and helium-antihydrogen scattering
Armour, E A G; Cooper, J N; Gregory, M R; Todd, A C [School of Mathematical Sciences, University of Nottingham, Nottingham NG7 2RD (United Kingdom); Jonsell, S [Department of Physics, University of Swansea, Swansea SA2 8PP (United Kingdom); Plummer, M, E-mail: edward.armour@nottingham.ac.u [Computational Science and Engineering, STFC Daresbury Laboratory, Warrington WA4 4AD (United Kingdom)
2010-01-01
In this paper, we consider two scattering processes: low-energy positron-hydrogen-molecule and helium-antihydrogen scattering. In the positron-hydrogen-molecule scattering calculations, we use the Kohn variational method to calculate Z{sub eff}, the number of target electrons available to the positron for annihilation. In the helium-antihydrogen scattering calculations, we use the Rayleigh-Ritz variational method to calculate a wave function for the leptons as a function of the distance between the helium and the antihydrogen. This is used, together with the associated nuclear wave function and the wave function for {alpha} p-bar + Ps{sup -}, to calculate the cross section for the rearrangement reaction He + H-bar {yields} {alpha} p-bar + Ps{sup -}, using the T-matrix and a form of the distorted wave approximation. For both processes, positron-electron correlation is taken into account accurately using Hylleraas-type functions.
Dyscalculia and the Calculating Brain.
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.
Calculations for piezoelectric ultrasonic transducers
Jensen, H.
1986-05-01
Analysis of piezoelectric ultrasonic transducers implies a solution of a boundary value problem, for a body which consists of different materials, including a piezoelectric part. The problem is dynamic at frequencies, where a typical wavelength is somewhat less than the size of the body. Radiation losses as well as internal losses may be important. Due to the complexity of the problem, a closed form solution is the exception rather than the rule. For this reason, it is necessary to use approximate methods for the analysis. Equivalent circuits, the Rayleigh-Ritz method, Mindlin plate theory and in particular the finite element method are considered. The finite element method is utilized for analysis of axisymmetric transducers. An explicit, fully piezoelectric, triangular ring element, with linear variations in displacement and electric potential is given. The influence of a fluid half-space is also given, in the form of a complex stiffness matrix. A special stacking procedure, for analysis of the backing has been developed. This procedure gives a saving, which is similar to that of the fast fourier transform algorithm, and is also wellsuited for analysis of finite and infinite waveguides. Results obtained by the finite element method are shown and compared with measurements and exact solutions. Good agreement is obtained. It is concluded that the finite element method can be a valueable tool in analysis and design of ultrasonic transducers. (author)
Variational and quasi-variational inequalities in mechanics
Kravchuk, Alexander S
2007-01-01
The essential aim of the present book is to consider a wide set of problems arising in the mathematical modelling of mechanical systems under unilateral constraints. In these investigations elastic and non-elastic deformations, friction and adhesion phenomena are taken into account. All the necessary mathematical tools are given: local boundary value problem formulations, construction of variational equations and inequalities, and the transition to minimization problems, existence and uniqueness theorems, and variational transformations (Friedrichs and Young-Fenchel-Moreau) to dual and saddle-point search problems. Important new results concern contact problems with friction. The Coulomb friction law and some others are considered, in which relative sliding velocities appear. The corresponding quasi-variational inequality is constructed, as well as the appropriate iterative method for its solution. Outlines of the variational approach to non-stationary and dissipative systems and to the construction of the go...
Exploring language variation across Europe
Hovy, Dirk; Johannsen, Anders Trærup
2016-01-01
Language varies not only between countries, but also along regional and sociodemographic lines. This variation is one of the driving factors behind language change. However, investigating language variation is a complex undertaking: the more factors we want to consider, the more data we need. Tra...... use of large amounts of data and provides statistical analyses, maps, and interactive features that enable scholars to explore language variation in a data-driven way.......Language varies not only between countries, but also along regional and sociodemographic lines. This variation is one of the driving factors behind language change. However, investigating language variation is a complex undertaking: the more factors we want to consider, the more data we need...... training in both variational linguistics and computational methods, a combination that is still not common. We take a first step here to alleviate the problem by providing an interface to explore large-scale language variation along several socio-demographic factors without programming knowledge. It makes...
Development and validation of continuous energy adjoint-weighted calculations
Truchet, Guillaume
2015-01-01
A key issue in nowadays Reactor Physics is to propagate input data uncertainties (e.g. nuclear data, manufacturing tolerances, etc.) to nuclear codes final results (e.g. k(eff), reaction rate, etc.). In order to propagate uncertainties, one typically assumes small variations around a reference and evaluates at first sensitivity profiles. Problem is that nuclear Monte Carlo codes are not - or were not until very recently - able to straightforwardly process such sensitivity profiles, even thought they are considered as reference codes. First goal of this PhD thesis is to implement a method to calculate k(eff)-sensitivity profiles to nuclear data or any perturbations in TRIPOLI-4, the CEA Monte Carlo neutrons transport code. To achieve such a goal, a method has first been developed to calculate the adjoint flux using the Iterated Fission Probability (IFP) principle that states that the adjoint flux at a given phase space point is proportional to the neutron importance in a just critical core after several power iterations. Thanks to our developments, it has been made possible, for the fist time, to calculate the continuous adjoint flux for an actual and complete reactor core configuration. From that new feature, we have elaborated a new method able to forwardly apply the exact perturbation theory in Monte Carlo codes. Exact perturbation theory does not rely on small variations which makes possible to calculate very complex experiments. Finally and after a deep analysis of the IFP method, this PhD thesis also reproduces and improves an already used method to calculate adjoint weighted kinetic parameters as well as reference migrations areas. (author) [fr
Observer variation in skeletal radiology
Cockshott, W.P.; Park, W.M.
1983-08-01
The factors that affect observer variation in bone radiology are analysed from data in the literature and on the basis of studies carried out at McMaster University on the hands and sacroiliac joints. A plea is made for presenting results in terms of Kappa statistics so that agreement due purely to chance is eliminated. In the conclusions the main variables that affect concordance are listed so that strategies can be developed to reduce observer variation. This is important in serial studies to ensure that the observer variations are smaller than the effect one wishes to measure.
Photonic band structure calculations using nonlinear eigenvalue techniques
Spence, Alastair; Poulton, Chris
2005-01-01
This paper considers the numerical computation of the photonic band structure of periodic materials such as photonic crystals. This calculation involves the solution of a Hermitian nonlinear eigenvalue problem. Numerical methods for nonlinear eigenvalue problems are usually based on Newton's method or are extensions of techniques for the standard eigenvalue problem. We present a new variation on existing methods which has its derivation in methods for bifurcation problems, where bordered matrices are used to compute critical points in singular systems. This new approach has several advantages over the current methods. First, in our numerical calculations the new variation is more robust than existing techniques, having a larger domain of convergence. Second, the linear systems remain Hermitian and are nonsingular as the method converges. Third, the approach provides an elegant and efficient way of both thinking about the problem and organising the computer solution so that only one linear system needs to be factorised at each stage in the solution process. Finally, first- and higher-order derivatives are calculated as a natural extension of the basic method, and this has advantages in the electromagnetic problem discussed here, where the band structure is plotted as a set of paths in the (ω,k) plane
Time-dependence and averaging techniques in atomic photoionization calculations
Scheibner, K.F.
1984-01-01
Two distinct problems in the development and application of averaging techniques to photoionization calculations are considered. The first part of the thesis is concerned with the specific problem of near-resonant three-photon ionization in hydrogen, a process for which no cross section exists. Effects of the inclusion of the laser pulse characteristics (both temporal and spatial) on the dynamics of the ionization probability and of the metastable state probability are examined. It is found, for example, that the ionization probability can decrease with increasing field intensity. The temporal profile of the laser pulse is found to affect the dynamics very little, whereas the spatial character of the pulse can affect the results drastically. In the second part of the thesis techniques are developed for calculating averaged cross sections directly without first calculating a detailed cross section. Techniques are developed whereby the detailed cross section never has to be calculated as an intermediate step, but rather, the averaged cross section is calculated directly. A variation of the moment technique and a new method based on the stabilization technique are applied successfully to atomic hydrogen and helium
Sample size calculation for comparing two negative binomial rates.
Zhu, Haiyuan; Lakkis, Hassan
2014-02-10
Negative binomial model has been increasingly used to model the count data in recent clinical trials. It is frequently chosen over Poisson model in cases of overdispersed count data that are commonly seen in clinical trials. One of the challenges of applying negative binomial model in clinical trial design is the sample size estimation. In practice, simulation methods have been frequently used for sample size estimation. In this paper, an explicit formula is developed to calculate sample size based on the negative binomial model. Depending on different approaches to estimate the variance under null hypothesis, three variations of the sample size formula are proposed and discussed. Important characteristics of the formula include its accuracy and its ability to explicitly incorporate dispersion parameter and exposure time. The performance of the formula with each variation is assessed using simulations. Copyright © 2013 John Wiley & Sons, Ltd.
Accurate first principles calculation of many-body interactions
Tawa, G.J.; Moskowitz, J.W.; Schmidt, K.E.
1991-01-01
This paper reports on the electronic structure Schrodinger equation that is solved for the van der Waals complexes spin-polarized H 2 and H 3 , and the closed-shell systems He 2 and He 3 by Monte Carlo methods. Two types of calculations are performed, variational Monte Carlo, which gives an upper bound to the eigenvalue of the Schrodinger equation, and Green's function Monte Carlo, which can solve the Schrodinger equation exactly within statistical sampling errors. The simulations are carried out on an ETA-10 supercomputer, and already existing computer codes were extensively modified to ensure highly efficient coding. A major component of the computations was the development of highly optimized many-electron wave functions. The results from the variational Monte Carlo simulations are reported for both the two- and three-body interaction energies
Paleosecular variations from lake sediments
Lund, S.P.; Banerjee, S.K.
1979-01-01
Data are presented on the secular variations of the magnetization of wet and dry lake sediments for 17 North American locations. The usefullness of this data in terms of the geomagnetic field is discussed
Diural TSH variations in hypothyroidism.
Weeke, J; Laurberg, P
1976-07-01
There is a circadian variation in serum TSH in euthyroid subjects. A similar diurnal variation has been demonstrated in patients with hypothyroidism. In the present study the 24-hour pattern of serum TSH was investigated in eight patients with hypothyroidism of varying severity and in five hypothyroid patients treated with thyroxine (T4). There was a circadian variation in serum TSH in patients with hypothyroidism of moderate degree, and in patients treated for severe hypothyrodism with thyroxine. The pattern was similar to that found in normal subjects, i.e., low TSH levels in the daytime and higher levels at night. In severely hypothyroid patients, no diurnal variation in serum TSH was observed. A practical consequence is that blood samples for TSH measurements in patients with moderately elevated TSH levels are best taken after 1100 h, when the low day levels are reached.
Explaining variation in nascent entrepreneurship
A.J. van Stel (André); A.R.M. Wennekers (Sander); P. Reynolds (Paul); A.R. Thurik (Roy)
2004-01-01
textabstractThis paper aims at explaining cross-country variation in nascent entrepreneurship. Regression analysis is applied using various explanatory variables derived from three different approaches. We make use of the Global Entrepreneurship Monitor database, including nascent entrepreneurship
Thematic Composition and Idiom Variation
Cserép Attila
2017-11-01
Full Text Available The Corpus of Contemporary American English (COCA has been studied to retrieve variant forms of semantically decomposable idioms that have no thematic composition for the purpose of determining whether thematic composition is a necessary criterion for idiom variation as claimed by Horn (2003. The syntactic variants searched for include passive, raising, tough-movement, relative clauses and wh-questions. Horn’s (2003 hypothesis is not fully confirmed, as some variation has been found.
A compiler for variational forms
Kirby, Robert C.; Logg, Anders
2011-01-01
As a key step towards a complete automation of the finite element method, we present a new algorithm for automatic and efficient evaluation of multilinear variational forms. The algorithm has been implemented in the form of a compiler, the FEniCS Form Compiler FFC. We present benchmark results for a series of standard variational forms, including the incompressible Navier-Stokes equations and linear elasticity. The speedup compared to the standard quadrature-based approach is impressive; in s...
Stability calculations for MHD magnets
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
Selfconsistent calculations for hyperdeformed nuclei
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.
Calculating system reliability with SRFYDO
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.
Temperature field calculation for a metal charge of large cylindrical billets
Korovina, V M; Gurenko, V A; Bashnin, Yu A; Gordeeva, L I; Mernik, E B; Varakin, P I
1979-09-01
The temperature field of cylindrical blanks of 35KhN3MFA steel, cooled separately in the air and as-charged on rolled-out hearth was calculated. The temperature curves of the blanks cooled in the as-charged state were calculated with allowance for the variation of the external temperature with the time. The comparison of the experimental and of the calculated data has shown their satisfactory agreement for all practical purposes. This method of calculation can be used for any other problems with different linear, thermal and physical parameters of blanks.
Strenge, D.L.; Peloquin, R.A.
1981-04-01
The computer code HADOC (Hanford Acute Dose Calculations) is described and instructions for its use are presented. The code calculates external dose from air submersion and inhalation doses following acute radionuclide releases. Atmospheric dispersion is calculated using the Hanford model with options to determine maximum conditions. Building wake effects and terrain variation may also be considered. Doses are calculated using dose conversion factor supplied in a data library. Doses are reported for one and fifty year dose commitment periods for the maximum individual and the regional population (within 50 miles). The fractional contribution to dose by radionuclide and exposure mode are also printed if requested
Calculation of the main neutron parameters of the IEA-R1 research reactor
Ojima, Mario Katsuhiko
1977-01-01
The main neutron parameters of the research reactor IEA-R1 were calculated using computer programs to generate cross sections and criticality calculations. A calculation procedure based on the programs available in the Processing Center Data of IEA was established and centered in the HAMMER and CITATION system. A study was done in order to verify the validity and accuracy of the calculation method comparing the results with experimental data. Some operating parameters of the reactor, namely the distribution of neutron flux, the critical mass, the variation of the reactivity with the burning of fuel, and the dead time of the reactor were determined
Ainsworth, T.L.
1983-01-01
The Δ(1232) plays an important role in determining the properties of nuclear and neutron matter. The effects of the Δ resonance are incorporated explicitly by using a coupled channel formalism. A method for constraining a lowest order variational calculation, appropriate when nucleon internal degrees of freedom are made explicity, is presented. Different N-N potentials were calculated and fit to phase shift data and deuteron properties. The potentials were constructed to test the relative importance of the Δ resonance on nuclear properties. The symmetry energy and incompressibility of nuclear matter are generally reproduced by this calculation. Neutron matter results lead to appealing neutron star models. Fermi liquid parameters for 3 He are calculated with a model that includes both direct and induced terms. A convenient form of the direct interaction is obtained in terms of the parameters. The form of the direct interaction ensures that the forward scattering sum rule (Pauli principle) is obeyed. The parameters are adjusted to fit the experimentally determined F 0 /sup s/, F 0 /sup a/, and F 1 /sup s/ Landau parameters. Higher order Landau parameters are calculated by the self-consistent solution of the equations; comparison to experiment is good. The model also leads to a preferred value for the effective mass of 3 He. Of the three parameters only one shows any dependence on pressure. An exact sum rule is derived relating this parameter to a specific summation of Landau parameters
Variational integrators for electric circuits
Ober-Blöbaum, Sina; Tao, Molei; Cheng, Mulin; Owhadi, Houman; Marsden, Jerrold E.
2013-01-01
In this contribution, we develop a variational integrator for the simulation of (stochastic and multiscale) electric circuits. When considering the dynamics of an electric circuit, one is faced with three special situations: 1. The system involves external (control) forcing through external (controlled) voltage sources and resistors. 2. The system is constrained via the Kirchhoff current (KCL) and voltage laws (KVL). 3. The Lagrangian is degenerate. Based on a geometric setting, an appropriate variational formulation is presented to model the circuit from which the equations of motion are derived. A time-discrete variational formulation provides an iteration scheme for the simulation of the electric circuit. Dependent on the discretization, the intrinsic degeneracy of the system can be canceled for the discrete variational scheme. In this way, a variational integrator is constructed that gains several advantages compared to standard integration tools for circuits; in particular, a comparison to BDF methods (which are usually the method of choice for the simulation of electric circuits) shows that even for simple LCR circuits, a better energy behavior and frequency spectrum preservation can be observed using the developed variational integrator
Regularization in global sound equalization based on effort variation
Stefanakis, Nick; Sarris, John; Jacobsen, Finn
2009-01-01
. Effort variation equalization involves modifying the conventional cost function in sound equalization, which is based on minimizing least-squares reproduction errors, by adding a term that is proportional to the squared deviations between complex source strengths, calculated independently for the sources......Sound equalization in closed spaces can be significantly improved by generating propagating waves that are naturally associated with the geometry, as, for example, plane waves in rectangular enclosures. This paper presents a control approach termed effort variation regularization based on this idea...
Nucleon matrix elements using the variational method in lattice QCD
Dragos, J.; Kamleh, W.; Leinweber, D.B.; Zanotti, J.M.; Rakow, P.E.L.; Young, R.D.; Adelaide Univ., SA
2016-06-01
The extraction of hadron matrix elements in lattice QCD using the standard two- and threepoint correlator functions demands careful attention to systematic uncertainties. One of the most commonly studied sources of systematic error is contamination from excited states. We apply the variational method to calculate the axial vector current g_A, the scalar current g_S and the quark momentum fraction left angle x right angle of the nucleon and we compare the results to the more commonly used summation and two-exponential fit methods. The results demonstrate that the variational approach offers a more efficient and robust method for the determination of nucleon matrix elements.
Improved determination of hadron matrix elements using the variational method
Dragos, J.; Kamleh, W.; Leinweber, D.B.; Zanotti, J.M.; Rakow, P.E.L.; Young, R.D.; Adelaide Univ.
2015-11-01
The extraction of hadron form factors in lattice QCD using the standard two- and three-point correlator functions has its limitations. One of the most commonly studied sources of systematic error is excited state contamination, which occurs when correlators are contaminated with results from higher energy excitations. We apply the variational method to calculate the axial vector current g A and compare the results to the more commonly used summation and two-exponential fit methods. The results demonstrate that the variational approach offers a more efficient and robust method for the determination of nucleon matrix elements.
An online application for the barometric coefficient calculation of NMDB stations
Paschalis, P; Mavromichalaki, H; Gerontidou, M; Koutroumpi, I; Yanke, V; Belov, A; Eroshenko, E
2013-01-01
One of the most important data corrections related to the primary data processing of the neutron monitors is the pressure correction due to the barometric effect. This effect induces considerable variation in the counting rate of a cosmic ray detector which is not related to the real variation of the cosmic rays flux but only to the local atmospheric pressure of the station. In order to provide the worldwide neutron monitor network with good quality data, a correction has to be made that requires the calculation of the barometric coefficient. A new method that effectively calculates the barometric coefficient for a station using data of a reference station in order to subtract the primary variations of cosmic rays is presented in this work. Moreover, this method is the prototype of an online tool that uses data of the NMDB stations and calculates the barometric coefficient for any available station. This tool is also presented.
A variational approach to nucleation simulation.
Piaggi, Pablo M; Valsson, Omar; Parrinello, Michele
2016-12-22
We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular dynamics simulations. Therefore we use a recently developed enhanced sampling method [Valsson and Parrinello, Phys. Rev. Lett.113, 090601 (2014)] based on the variational determination of a bias potential. We differ from previous applications of this method in that the bias is constructed on the basis of the physical model provided by the classical theory of nucleation. We examine the technical problems associated with this approach. Our results are very satisfactory and will pave the way for calculating the nucleation rates in many systems.
Deterministic Chaos in Radon Time Variation
Planinic, J.; Vukovic, B.; Radolic, V.; Faj, Z.; Stanic, D.
2003-01-01
Radon concentrations were continuously measured outdoors, in living room and basement in 10-minute intervals for a month. The radon time series were analyzed by comparing algorithms to extract phase-space dynamical information. The application of fractal methods enabled to explore the chaotic nature of radon in the atmosphere. The computed fractal dimensions, such as Hurst exponent (H) from the rescaled range analysis, Lyapunov exponent (λ ) and attractor dimension, provided estimates of the degree of chaotic behavior. The obtained low values of the Hurst exponent (0< H<0.5) indicated anti-persistent behavior (non random changes) of the time series, but the positive values of the λ pointed out the grate sensitivity on initial conditions and appearing deterministic chaos by radon time variations. The calculated fractal dimensions of attractors indicated more influencing (meteorological) parameters on radon in the atmosphere. (author)
Radon time variations and deterministic chaos
Planinic, J. E-mail: planinic@pedos.hr; Vukovic, B.; Radolic, V
2004-07-01
Radon concentrations were continuously measured outdoors, in the living room and in the basement at 10 min intervals for a month. Radon time series were analyzed by comparing algorithms to extract phase space dynamical information. The application of fractal methods enabled exploration of the chaotic nature of radon in atmosphere. The computed fractal dimensions, such as the Hurst exponent (H) from the rescaled range analysis, Lyapunov exponent ({lambda}) and attractor dimension, provided estimates of the degree of chaotic behavior. The obtained low values of the Hurst exponent (0
Radon time variations and deterministic chaos
Planinic, J.; Vukovic, B.; Radolic, V.
2004-01-01
Radon concentrations were continuously measured outdoors, in the living room and in the basement at 10 min intervals for a month. Radon time series were analyzed by comparing algorithms to extract phase space dynamical information. The application of fractal methods enabled exploration of the chaotic nature of radon in atmosphere. The computed fractal dimensions, such as the Hurst exponent (H) from the rescaled range analysis, Lyapunov exponent (λ) and attractor dimension, provided estimates of the degree of chaotic behavior. The obtained low values of the Hurst exponent (0< H<0.5) indicated anti-persistent behavior (non-random changes) of the time series, but the positive values of λ pointed out the grate sensitivity on initial conditions and the deterministic chaos that appeared due to radon time variations. The calculated fractal dimensions of attractors indicated more influencing (meteorological) parameters on radon in the atmosphere
Eddy current calculations for the tore supra tokamak
Blum, J.; Dupas, L.; Leloup, C.; Thooris, B.
1983-01-01
This paper deals with the calculation of the eddy currents in the structures of a Tokamak, which can be assimilated to thin conductors, so that the three-dimensional problem can be reduced mathematically to a two-dimensional one, the variables being two orthogonal coordinates of the considered surface. A variational formulation of the problem in terms of the electric vector potential is then given and a finite element method has been used, which enables to treat the complicated geometry of the toroidal field magnet, the mechanical structures and the vacuum vessels of Tore Supra
Numerical calculation of radiation pattern of plasma channel antenna
Xia Xinren; Yin Chengyou
2010-01-01
The idea of plasma channel antenna (PCA) for high power microwave weapon is presented in this paper. The radiation pattern of PCA is calculated. The directivity functions of general antenna are derived. The near electromagnetic model of PCA is created based on physical circumstances. The electromagnetic fields of PCA and surrounding air in cylindrical coordinate are given. The dispersion equation of PCA is deduced by applying the boundary conditions of electromagnetic fields. The surface wave vector of PCA is achieved. The variations of radiation characteristic with plasma density, antenna length and antenna radius are emphatically discussed. The controllability of PCA's radiation patterns is confirmed. (authors)
CDCC calculations with the Lagrange-mesh technique
Druet, T.; Baye, D.; Descouvemont, P.; Sparenberg, J.-M.
2010-01-01
We apply the Lagrange-mesh technique to the Continuum Discretized Coupled Channel (CDCC) theory. The CDCC equations are solved with the R-matrix method, using Lagrange functions as variational basis. The choice of Lagrange functions is shown to be efficient and accurate for elastic scattering as well as for breakup reactions. We describe the general formalism for two-body projectiles, and apply it to the d+ 58 Ni collision at E d =80 MeV. Various numerical and physical aspects are discussed. Benchmark calculations on elastic scattering and breakup are presented.
A microcomputer program for coupled cycle burnup calculations
Driscoll, M.J.; Downar, T.J.; Taylor, E.L.
1986-01-01
A program, designated BRACC (Burnup, Reactivity, And Cycle Coupling), has been developed for fuel management scoping calculations, and coded in the BASIC language in an interactive format for use with microcomputers. BRACC estimates batch and cycle burnups for sequential reloads for a variety of initial core conditions, and permits the user to specify either reload batch properties (enrichment, burnable poison reactivity) or the target cycle burnup. Most important fuel management tactics (out-in or low-leakage loading, coastdown, variation in number of assemblies charged) can be simulated
Software testing in roughness calculation
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
Nonlinear calculations for bump Cepheids
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
Interfractional Target Variations for Partial Breast Irradiation
Ahunbay, Ergun E.; Robbins, Jared; Christian, Robert; Godley, Andrew; White, Julia; Li, X. Allen
2012-01-01
Purpose: In this work, we quantify the interfractional variations in the shape of the clinical target volume (CTV) by analyzing the daily CT data acquired during CT-guided partial breast irradiation (PBI) and compare the effectiveness of various repositioning alignment strategies considered to account for the variations. Methods and Materials: The daily CT data for 13 breast cancer patients treated with PBI in either prone (10 patients) or supine (3 patients) with daily kV CT guidance using CT on Rails (CTVision, Siemens, Malvern, PA) were analyzed. For approximately 25 points on the surface of the CTV, deformation vectors were calculated by means of deformable image registration and verified by visual inspection. These were used to calculate the distances along surface normals (DSN), which directly related to the required margin expansions for each point. The DSN values were determined for seven alignment methods based on volumetric imaging and also two-dimensional projections (portal imaging). Results: The margin expansion necessary to cover 99% of all points for all days was 2.7 mm when utilizing the alignment method based on deformation field data (the best alignment method). The center-of-mass based alignment yielded slightly worse results (a margin of 4.0 mm), and shifts obtained by operator placement (7.9 mm), two-dimensional-based methods (7.0–10.1 mm), and skin marks (13.9 mm) required even larger margin expansions. Target shrinkage was evident for most days by the negative values of DSN. Even with the best alignment, the range of DSN values could be as high as 7 mm, resulting in a large amount of normal tissue irradiation, unless adaptive replanning is employed. Conclusion: The appropriate alignment method is important to minimize the margin requirement to cover the significant interfractional target deformations observed during PBI. The amount of normal tissue unnecessarily irradiated is still not insignificant, and can be minimized if adaptive
Shinbori, A.; Koyama, Y.; Nose, M.; Hori, T.
2017-12-01
Characteristics of seasonal variation and solar activity dependence of the X- and Y-components of the geomagnetic solar quiet (Sq) daily variation at Memanbetsu in mid-latitudes and Guam near the equator have been investigated using long-term geomagnetic field data with 1-h time resolution from 1957 to 2016. In this analysis, we defined the quiet day when the maximum value of the Kp index is less than 3 for that day. In this analysis, we used the monthly average of the adjusted daily F10.7 corresponding to geomagnetically quiet days. For identification of the monthly mean Sq variation in the X and Y components (Sq-X and Sq-Y), we first determined the baseline of the X and Y components from the average value from 22 to 2 h (LT: local time) for each quiet day. Next, we calculated a deviation from the baseline of the X- and Y-components of the geomagnetic field for each quiet day, and computed the monthly mean value of the deviation for each local time. As a result, Sq-X and Sq-Y shows a clear seasonal variation and solar activity dependence. The amplitude of seasonal variation increases significantly during high solar activities, and is proportional to the solar F10.7 index. The pattern of the seasonal variation is quite different between Sq-X and Sq-Y. The result of the correlation analysis between the solar F10.7 index and Sq-X and Sq-Y shows almost the linear relationship, but the slope and intercept of the linear fitted line varies as function of local time and month. This implies that the sensitivity of Sq-X and Sq-Y to the solar activity is different for different local times and seasons. The local time dependence of the offset value of Sq-Y at Guam and its seasonal variation suggest a magnetic field produced by inter-hemispheric field-aligned currents (FACs). From the sign of the offset value of Sq-Y, it is infer that the inter-hemispheric FACs flow from the summer to winter hemispheres in the dawn and dusk sectors and from the winter to summer hemispheres in
Skin dose variation: influence of energy
Cheung, T.; Yu, P.K.N.; Butson, M.J.; Cancer Services, Wollongong, NSW
2004-01-01
Full text: This research aimed to quantitatively evaluate the differences in percentage dose of maximum for 6MV and 18MV x-ray beams within the first lcm of interactions. Thus provide quantitative information regarding the basal, dermal and subcutaneous dose differences achievable with these two types of high-energy x-ray beams. Percentage dose of maximum build up curves are measured for most clinical field sizes using 6MV and 18MV x-ray beams. Calculations are performed to produce quantitative results highlighting the percentage dose of maximum differences delivered to various depths within the skin and subcutaneous tissue region by these two beams Results have shown that basal cell layer doses are not significantly different for 6MV and 18Mv x-ray beams At depths beyond the surface and basal cell layer there is a measurable and significant difference in delivered dose. This variation increases to 20% of maximum and 22% of maximum at Imm and 1cm depths respectively. The percentage variations are larger for smaller field sizes where the photon in phantom component of the delivered dose is the most significant contributor to dose By producing graphs or tables of % dose differences in the build up region we can provide quantitative information to the oncologist for consideration (if skin and subcutaneous tissue doses are of importance) during the beam energy selection process for treatment. Copyright (2004) Australasian College of Physical Scientists and Engineers in Medicine
Electron-impact ionization of atomic hydrogen: dynamical variational treatment
Defrance, P.; Lecointre, J. [Institute of Condensed Matter and Nanosciences, Universite Catholique de Louvain, Louvain-la-Neuve (Belgium); Kereselidze, T.; Machavariani, Z.S. [Department of Exact and Natural Sciences, Tbilissi State University, Tbilissi (Georgia)
2011-10-15
A simple and straightforward calculating scheme is proposed for electron-impact single and multiple ionization of atoms. The method is based on the application of the Hulthen-Kohn dynamical variational principle. An effective charge seen by the scattered electron is determined for a certain type of trial wave functions mathematically in a rigorous way excluding any empirical assumptions. Validity of the elaborated approach is assessed by calculating triply differential cross section (TDCS) for electron-impact ionization of hydrogen. It is shown that, inclusion of the effective charge into the calculation reduces height of a 'binary peak' in comparison with the first Born approximation result. The height of a 'recoil peak' depends on the sign of the effective charge. The calculated TDCS are compared with the available experimental data and with the results of sophisticated theories and agreement is found. (authors)
Ibáñez Berta
2009-04-01
Full Text Available Abstract Background The importance of Small Area Variation Analysis for policy-making contrasts with the scarcity of work on the validity of the statistics used in these studies. Our study aims at 1 determining whether variation in utilization rates between health areas is higher than would be expected by chance, 2 estimating the statistical power of the variation statistics; and 3 evaluating the ability of different statistics to compare the variability among different procedures regardless of their rates. Methods Parametric bootstrap techniques were used to derive the empirical distribution for each statistic under the hypothesis of homogeneity across areas. Non-parametric procedures were used to analyze the empirical distribution for the observed statistics and compare the results in six situations (low/medium/high utilization rates and low/high variability. A small scale simulation study was conducted to assess the capacity of each statistic to discriminate between different scenarios with different degrees of variation. Results Bootstrap techniques proved to be good at quantifying the difference between the null hypothesis and the variation observed in each situation, and to construct reliable tests and confidence intervals for each of the variation statistics analyzed. Although the good performance of Systematic Component of Variation (SCV, Empirical Bayes (EB statistic shows better behaviour under the null hypothesis, it is able to detect variability if present, it is not influenced by the procedure rate and it is best able to discriminate between different degrees of heterogeneity. Conclusion The EB statistics seems to be a good alternative to more conventional statistics used in small-area variation analysis in health service research because of its robustness.
Fatigue approach for addressing environmental effects in fatigue usage calculation
Wilhelm, Paul; Rudolph, Juergen [AREVA GmbH, Erlangen (Germany); Steinmann, Paul [Erlangen-Nuremberg Univ., erlangen (Germany). Chair of Applied Mechanics
2015-04-15
Laboratory tests consider simple trapezoidal, triangle, and sinusoidal signals. However, actual plant components are characterized by complex loading patterns and periods of holds. Fatigue tests in water environment show, that the damage from a realistic strain variation or the presence of hold-times within cyclic loading results in an environmental reduction factor (Fen) only half that of a simple waveform. This study proposes a new fatigue approach for addressing environmental effects in fatigue usage calculation for class 1 boiler and pressure vessel reactor components. The currently accepted method of fatigue assessment has been used as a base model and all cycles, which have been comparable with realistic fatigue tests, have been excluded from the code-based fatigue calculation and evaluated directly with the test data. The results presented show that the engineering approach can successfully be integrated in the code-based fatigue assessment. The cumulative usage factor can be reduced considerably.
Calculation of control rods in rectangular reactor, and applications (1960)
Goshen, S.; Pazy, A.
1960-01-01
The aim of this report is to find a method for estimating the anti-reactivity of control rods perpendicular to the axis in a cylindrical pile. The paper is divided into two parts. In the first is given a method of calculating control rods in a rectangular pile, similar to the Nordheim-Scalettar method for cylindrical piles. As an example the formulas are given for the theories of one and two neutron groups, the generalisation for several groups being evident. In the second part we find by a variation method a formula for estimating the Laplacian of a pile, which may be divided into parallelepipeds for which the Laplacian are given. Finally, this formula is used to calculate the anti-reactivity of rods perpendicular to the axis in a cylindrical pile. (author) [fr
Spectral irradiance curve calculations for any type of solar eclipse
Deepak, A.; Merrill, J.E.
1974-01-01
A simple procedure is described for calculating the eclipse function (EF), alpha, and hence the spectral irradiance curve (SIC), (1-alpha), for any type of solar eclipse: namely, the occultation (partial/total) eclipse and the transit (partial/annular) eclipse. The SIC (or the EF) gives the variation of the amount (or the loss) of solar radiation of a given wavelength reaching a distant observer for various positions of the moon across the sun. The scheme is based on the theory of light curves of eclipsing binaries, the results of which are tabulated in Merrill's Tables, and is valid for all wavelengths for which the solar limb-darkening obeys the cosine law: J = /sub c/(1 - X + X cost gamma). As an example of computing the SIC for an occultation eclipse which may be total, the calculations for the March 7, 1970, eclipse are described in detail. (U.S.)
Fatigue approach for addressing environmental effects in fatigue usage calculation
Wilhelm, Paul; Rudolph, Juergen; Steinmann, Paul
2015-01-01
Laboratory tests consider simple trapezoidal, triangle, and sinusoidal signals. However, actual plant components are characterized by complex loading patterns and periods of holds. Fatigue tests in water environment show, that the damage from a realistic strain variation or the presence of hold-times within cyclic loading results in an environmental reduction factor (Fen) only half that of a simple waveform. This study proposes a new fatigue approach for addressing environmental effects in fatigue usage calculation for class 1 boiler and pressure vessel reactor components. The currently accepted method of fatigue assessment has been used as a base model and all cycles, which have been comparable with realistic fatigue tests, have been excluded from the code-based fatigue calculation and evaluated directly with the test data. The results presented show that the engineering approach can successfully be integrated in the code-based fatigue assessment. The cumulative usage factor can be reduced considerably.
Existence of evolutionary variational solutions via the calculus of variations
Bögelein, Verena; Duzaar, Frank; Marcellini, Paolo
In this paper we introduce a purely variational approach to time dependent problems, yielding the existence of global parabolic minimizers, that is ∫0T ∫Ω [uṡ∂tφ+f(x,Du)] dx dt⩽∫0T ∫Ω f(x,Du+Dφ) dx dt, whenever T>0 and φ∈C0∞(Ω×(0,T),RN). For the integrand f:Ω×R→[0,∞] we merely assume convexity with respect to the gradient variable and coercivity. These evolutionary variational solutions are obtained as limits of maps depending on space and time minimizing certain convex variational functionals. In the simplest situation, with some growth conditions on f, the method provides the existence of global weak solutions to Cauchy-Dirichlet problems of parabolic systems of the type ∂tu-divDξf(x,Du)=0 in Ω×(0,∞).
Cigarette price level and variation in five Southeast Asian countries.
Liber, Alex C; Ross, Hana; Ratanachena, Sophapan; Dorotheo, E Ulysses; Foong, Kin
2015-06-01
To monitor and analyse impacts of the interaction between tobacco excise tax policy and industry price strategy, on the price level and variation of cigarettes sold in five Southeast Asian countries (Indonesia, Cambodia, Lao PDR, the Philippines and Vietnam). Prices of cigarette sold by sticks and packs were collected through an in-person survey of retailers during 2011. Mean cigarette prices and price variation were calculated in each study country for single cigarettes, whole packs and brand groups. Price variation of whole packs was greater in countries with ad-valorem excise tax structures (Cambodia, Lao PDR and Vietnam) than in countries with multitiered specific excise taxes (Indonesia and the Philippines). The price variation for single sticks appeared to be driven by local currency denomination. Cigarettes sold individually cost more per stick than cigarettes sold in whole packs in every brand group except for Indonesia's domestic brands. Tobacco industry strategy and excise tax structure drove the price level and variation of cigarettes sold in packs, while currency denominations influence the selling price of single sticks. To maximise the effectiveness of tobacco tax policies, countries should adopt specific excise tax structures to decrease cigarette price variation, which would minimise opportunities for smokers to 'trade down' to a cheaper brand to avoid a tax-driven price increase. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.
Genetic variation in natural honeybee populations, Apis mellifera capensis
Hepburn, Randall; Neumann, Peter; Radloff, Sarah E.
2004-09-01
Genetic variation in honeybee, Apis mellifera, populations can be considerably influenced by breeding and commercial introductions, especially in areas with abundant beekeeping. However, in southern Africa apiculture is based on the capture of wild swarms, and queen rearing is virtually absent. Moreover, the introduction of European subspecies constantly failed in the Cape region. We therefore hypothesize a low human impact on genetic variation in populations of Cape honeybees, Apis mellifera capensis. A novel solution to studying genetic variation in honeybee populations based on thelytokous worker reproduction is applied to test this hypothesis. Environmental effects on metrical morphological characters of the phenotype are separated to obtain a genetic residual component. The genetic residuals are then re-calculated as coefficients of genetic variation. Characters measured included hair length on the abdomen, width and length of wax plate, and three wing angles. The data show for the first time that genetic variation in Cape honeybee populations is independent of beekeeping density and probably reflects naturally occurring processes such as gene flow due to topographic and climatic variation on a microscale.
Study of the Cl2 molecule by the variational cellular method
Rosato, A.; Lima, M.A.P.
1984-01-01
A self-consistent calculation based on the Variational Cellular Method is performed on the Cl 2 molecule. The results obtained for the ground state potential curve and the first excited state, the dissociation energy, the molecular orbital energies and other related parameters are compared with other methods of calculations and with available data and the agreement is satisfatory. (Author) [pt