WorldWideScience

Sample records for density field calculation

  1. Quark number density and susceptibility calculation with one correction in mean field potential

    International Nuclear Information System (INIS)

    Singh, S. Somorendro

    2016-01-01

    We calculate quark number density and susceptibility of a model which has one loop correction in mean field potential. The calculation shows continuous increasing in the number density and susceptibility up to the temperature T = 0.4 GeV. Then the value of number density and susceptibility approach to the lattice result for higher value of temperature. The result indicates that the calculated values of the model fit well and the result increase the temperature to reach the lattice data with the one loop correction in the mean field potential. (author)

  2. Calculation of flux density distribution on irradiation field of electron accelerator

    International Nuclear Information System (INIS)

    Tanaka, Ryuichi

    1977-03-01

    The simple equation of flux density distribution in the irradiation field of an ordinary electron accelerator is a function of the physical parameters concerning electron irradiation. Calculation is based on the mean square scattering angle derived from a simple multiple scattering theory, with the correction factors of air scattering, beam scanning and number transmission coefficient. The flux density distribution was measured by charge absorption in a graphite target set in the air. For the calculated mean square scattering angles of 0.089-0.29, the values of calculation agree with those by experiment within about 10% except at large scattering angles. The method is applicable to dose evaluation of ordinary electron accelerators and design of various irradiators for radiation chemical reaction. Applicability of the simple multiple scattering theory in calculation of the scattered flux density and periodical variation of the flux density of scanning beam are also described. (auth.)

  3. Calculation of induced current densities for humans by magnetic fields from electronic article surveillance devices

    Science.gov (United States)

    Gandhi, Om P.; Kang, Gang

    2001-11-01

    This paper illustrates the use of the impedance method to calculate the electric fields and current densities induced in millimetre resolution anatomic models of the human body, namely an adult and 10- and 5-year-old children, for exposure to nonuniform magnetic fields typical of two assumed but representative electronic article surveillance (EAS) devices at 1 and 30 kHz, respectively. The devices assumed for the calculations are a solenoid type magnetic deactivator used at store checkouts and a pass-by panel-type EAS system consisting of two overlapping rectangular current-carrying coils used at entry and exit from a store. The impedance method code is modified to obtain induced current densities averaged over a cross section of 1 cm2 perpendicular to the direction of induced currents. This is done to compare the peak current densities with the limits or the basic restrictions given in the ICNIRP safety guidelines. Because of the stronger magnetic fields at lower heights for both the assumed devices, the peak 1 cm2 area-averaged current densities for the CNS tissues such as the brain and the spinal cord are increasingly larger for smaller models and are the highest for the model of the 5-year-old child. For both the EAS devices, the maximum 1 cm2 area-averaged current densities for the brain of the model of the adult are lower than the ICNIRP safety guideline, but may approach or exceed the ICNIRP basic restrictions for models of 10- and 5-year-old children if sufficiently strong magnetic fields are used.

  4. Calculation of induced current densities for humans by magnetic fields from electronic article surveillance devices.

    Science.gov (United States)

    Gandhi, O P; Kang, G

    2001-11-01

    This paper illustrates the use of the impedance method to calculate the electric fields and current densities induced in millimetre resolution anatomic models of the human body, namely an adult and 10- and 5-year-old children, for exposure to nonuniform magnetic fields typical of two assumed but representative electronic article surveillance (EAS) devices at 1 and 30 kHz, respectively. The devices assumed for the calculations are a solenoid type magnetic deactivator used at store checkouts and a pass-by panel-type EAS system consisting of two overlapping rectangular current-carrying coils used at entry and exit from a store. The impedance method code is modified to obtain induced current densities averaged over a cross section of 1 cm2 perpendicular to the direction of induced currents. This is done to compare the peak current densities with the limits or the basic restrictions given in the ICNIRP safety guidelines. Because of the stronger magnetic fields at lower heights for both the assumed devices, the peak 1 cm2 area-averaged current densities for the CNS tissues such as the brain and the spinal cord are increasingly larger for smaller models and are the highest for the model of the 5-year-old child. For both the EAS devices, the maximum 1 cm2 area-averaged current densities for the brain of the model of the adult are lower than the ICNIRP safety guideline, but may approach or exceed the ICNIRP basic restrictions for models of 10- and 5-year-old children if sufficiently strong magnetic fields are used.

  5. Density-matrix-functional calculations for matter in strong magnetic fields: Ground states of heavy atoms

    DEFF Research Database (Denmark)

    Johnsen, Kristinn; Yngvason, Jakob

    1996-01-01

    We report on a numerical study of the density matrix functional introduced by Lieb, Solovej, and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes exactly the quantum mechanical ground state of atoms and ions in the limit when the nuclear charge Z...... and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...... by other methods. For iron at B=1012 G the ground-state energy differs by less than 2% from the Hartree-Fock value. We have also studied the maximal negative ionization of heavy atoms in this model at various field strengths. In contrast to Thomas-Fermi type theories atoms can bind excess negative charge...

  6. Self-consistent-field calculations of atoms and ions using a modified local-density approximation

    International Nuclear Information System (INIS)

    Liberman, D.A.; Albritton, J.R.; Wilson, B.G.; Alley, W.E.

    1994-01-01

    Local-density-approximation calculations of atomic structure are useful for the description of atoms and ions in plasmas. The large number of different atomic configurations that exist in typical plasmas leads one to consider the expression of total energies in terms of a Taylor series in the orbital occupation numbers. Two schemes for computing the second derivative Taylor-series coefficients are given; the second, and better one, uses the linear response method developed by Zangwill and Soven [Phys. Rev. A 21, 1561 (1980)] for the calculation of optical response in atoms. A defect in the local-density approximation causes some second derivatives involving Rydberg orbitals to be infinite. This is corrected by using a modified local-density approximation that had previously been proposed [Phys. Rev. B 2, 244 (1970)

  7. Path-integral calculation of the density of states in heavily doped strongly compensated semiconductors in a magnetic field

    International Nuclear Information System (INIS)

    Koinov, Z.G.; Yanchev, I.Y.

    1981-09-01

    The density of states in heavily doped strongly compansated semiconductors in a strong magnetic field is calculated by using the path-integral method. The case is considered when correlation exists in the impurity positions owing to the Coulomb interactions between the charged donors and acceptors during the high-temperature preparation of the samples. The semiclassical formula is rederived and corrections to it due to the long-range character of the potential and its short-range fluctuations are obtained. The density of states in the tail is studied and analytical results are given in the classical and quantum cases. (author)

  8. Magnetic Field Calculator

    Data.gov (United States)

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

  9. Analysis of the methodical component of core power density field calculation error on the basis of Mochovce-1 commissioning tests

    International Nuclear Information System (INIS)

    Brik, A.

    2009-01-01

    In the first decade of June 2008, during the power commissioning of the reactor at the Mochovce NPP unit 1, the experiment with reducing the thermal power of core almost to the balance-of-plant (BOP) needs was performed. After the reactor has operated for seven hours at low power (about 200 220 MW (thermal)), its power was increased (at a rate of about 0.25% of N nom /min) to the initial level, close to 107% (1471 MW). During the experiment, core parameters, which were subsequently used for comparing the measured data with the results of experiment simulation calculations, were recorded in the reactor in-core monitoring system database. Calculated and measured levels of critical concentrations of boric acid were compared, along with power density distributions by fuel elements and assemblies obtained both by the KRUIZ in-core monitoring system and on the basis of calculations simulating reactor operation in accordance with the given core power variation schedule. The final stage consisted of assessing the methodical component of power density micro- and macro-fields calculation error in the core of Mochovce-1 reactor operating with varying load. (author)

  10. Analysis of the methodical component of core power density field calculation error on the basis of Mochovce-1 commissioning tests

    International Nuclear Information System (INIS)

    Brik, A.

    2009-01-01

    In the first decade of June 2008, during the power commissioning of the reactor at Mochovce NPP unit 1, the experiment with reducing the thermal power of core almost to the balance-of-plant needs was performed. After the reactor has operated for seven hours at low power (about 200 220 MW (thermal)), its power was increased (at a rate of about 0.25% of N nom /min) to the initial level, close to 107% (1471 MW). During the experiment, core parameters, which were subsequently used for comparing the measured data with the results of experiment simulation calculations, were recorded in the reactor in-core monitoring system's database. Calculated and measured levels of critical concentrations of boric acid were compared, along with power density distributions by fuel elements and assemblies obtained both by the KRUIZ in-core monitoring system and on the basis of calculations simulating reactor operation in accordance with the given core power variation schedule. The final stage consisted of assessing the methodical component of power density micro- and macro-fields' calculation error in the core of Mochovce-1 reactor operating with varying load. (Authors)

  11. First principles density functional calculation of magnetic moment and hyperfine fields of dilute transition metal impurities in Gd host

    International Nuclear Information System (INIS)

    Mohanta, S.K.; Mishra, S.N.; Srivastava, S.K.

    2014-01-01

    We present first principles calculations of electronic structure and magnetic properties of dilute transition metal (3d, 4d and 5d) impurities in a Gd host. The calculations have been performed within the density functional theory using the full potential linearized augmented plane wave technique and the GGA+U method. The spin and orbital contributions to the magnetic moment and the hyperfine fields have been computed. We find large magnetic moments for 3d (Ti–Co), 4d (Nb–Ru) and 5d (Ta–Os) impurities with magnitudes significantly different from the values estimated from earlier mean field calculation [J. Magn. Magn. Mater. 320 (2008) e446–e449]. The exchange interaction between the impurity and host Gd moments is found to be positive for early 3d elements (Sc–V) while in all other cases an anti-ferromagnetic coupling is observed. The trends for the magnetic moment and hyperfine field of d-impurities in Gd show qualitative difference with respect to their behavior in Fe, Co and Ni. The calculated total hyperfine field, in most cases, shows excellent agreement with the experimental results. A detailed analysis of the Fermi contact hyperfine field has been made, revealing striking differences for impurities having less or more than half filled d-shell. The impurity induced perturbations in host moments and the change in the global magnetization of the unit cell have also been computed. The variation within each of the d-series is found to correlate with the d–d hybridization strength between the impurity and host atoms. - Highlights: • Detailed study of transition metal impurities in ferromagnetic Gd has been carried out. • The trends in impurity magnetic moment are qualitatively different from Fe, Co and Ni. • The variation within each of the d-series is found to correlate with the d–d hybridization strength between the impurity and host atoms. • Experimental trend in a hyperfine field has been reproduced successfully

  12. Magnetic Field Grid Calculator

    Data.gov (United States)

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

  13. Calculation of the structural properties of a strange quark star in the presence of a strong magnetic field using a density dependent bag constant

    Institute of Scientific and Technical Information of China (English)

    Gholam Hossein Bordbar; Hajar Bahri; Fatemeh Kayanikhoo

    2012-01-01

    We have calculated the structural properties of a strange quark star with a static model in the presence of a strong magnetic field.To this end,we use the MITbag model with a density dependent bag constant.To parameterize the density dependence of the bag constant,we have used our results for the lowest order constrained variational calculation of the asymmetric nuclear matter.By calculating the equation of state of strange quark matter,we have shown that the pressure of this system increases by increasing both density and magnetic field.Finally,we have investigated the effect of density dependence of the bag constant on the structural properties of a strange quark star.

  14. Density dependent hadron field theory

    International Nuclear Information System (INIS)

    Fuchs, C.; Lenske, H.; Wolter, H.H.

    1995-01-01

    A fully covariant approach to a density dependent hadron field theory is presented. The relation between in-medium NN interactions and field-theoretical meson-nucleon vertices is discussed. The medium dependence of nuclear interactions is described by a functional dependence of the meson-nucleon vertices on the baryon field operators. As a consequence, the Euler-Lagrange equations lead to baryon rearrangement self-energies which are not obtained when only a parametric dependence of the vertices on the density is assumed. It is shown that the approach is energy-momentum conserving and thermodynamically consistent. Solutions of the field equations are studied in the mean-field approximation. Descriptions of the medium dependence in terms of the baryon scalar and vector density are investigated. Applications to infinite nuclear matter and finite nuclei are discussed. Density dependent coupling constants obtained from Dirac-Brueckner calculations with the Bonn NN potentials are used. Results from Hartree calculations for energy spectra, binding energies, and charge density distributions of 16 O, 40,48 Ca, and 208 Pb are presented. Comparisons to data strongly support the importance of rearrangement in a relativistic density dependent field theory. Most striking is the simultaneous improvement of charge radii, charge densities, and binding energies. The results indicate the appearance of a new ''Coester line'' in the nuclear matter equation of state

  15. Transient anisotropic magnetic field calculation

    International Nuclear Information System (INIS)

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

    2006-01-01

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

  16. Calculation of the density of liquid radon

    International Nuclear Information System (INIS)

    Herreman, W.

    1980-01-01

    Eleven condensed gases were investigated to relate their critical molar volume Vsub(c) to their molar volume Vsub(o)(Vsub(o) is the molar volume where the fluidity phi = 0). From this relationship the critical density of radon was calculated psub(c) = 1613 kg m -3 . From this principle of corresponding states for viscosity and with this value for psub(c) the density for the saturated liquid state of radon was predicted. (author)

  17. Methods for magnetostatic field calculation

    International Nuclear Information System (INIS)

    Vorozhtsov, S.B.

    1984-01-01

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

  18. PYFLOW_2.0: a computer program for calculating flow properties and impact parameters of past dilute pyroclastic density currents based on field data

    Science.gov (United States)

    Dioguardi, Fabio; Mele, Daniela

    2018-03-01

    This paper presents PYFLOW_2.0, a hazard tool for the calculation of the impact parameters of dilute pyroclastic density currents (DPDCs). DPDCs represent the dilute turbulent type of gravity flows that occur during explosive volcanic eruptions; their hazard is the result of their mobility and the capability to laterally impact buildings and infrastructures and to transport variable amounts of volcanic ash along the path. Starting from data coming from the analysis of deposits formed by DPDCs, PYFLOW_2.0 calculates the flow properties (e.g., velocity, bulk density, thickness) and impact parameters (dynamic pressure, deposition time) at the location of the sampled outcrop. Given the inherent uncertainties related to sampling, laboratory analyses, and modeling assumptions, the program provides ranges of variations and probability density functions of the impact parameters rather than single specific values; from these functions, the user can interrogate the program to obtain the value of the computed impact parameter at any specified exceedance probability. In this paper, the sedimentological models implemented in PYFLOW_2.0 are presented, program functionalities are briefly introduced, and two application examples are discussed so as to show the capabilities of the software in quantifying the impact of the analyzed DPDCs in terms of dynamic pressure, volcanic ash concentration, and residence time in the atmosphere. The software and user's manual are made available as a downloadable electronic supplement.

  19. Uncertainties in Climatological Seawater Density Calculations

    Science.gov (United States)

    Dai, Hao; Zhang, Xining

    2018-03-01

    In most applications, with seawater conductivity, temperature, and pressure data measured in situ by various observation instruments e.g., Conductivity-Temperature-Depth instruments (CTD), the density which has strong ties to ocean dynamics and so on is computed according to equations of state for seawater. This paper, based on density computational formulae in the Thermodynamic Equation of Seawater 2010 (TEOS-10), follows the Guide of the expression of Uncertainty in Measurement (GUM) and assesses the main sources of uncertainties. By virtue of climatological decades-average temperature/Practical Salinity/pressure data sets in the global ocean provided by the National Oceanic and Atmospheric Administration (NOAA), correlation coefficients between uncertainty sources are determined and the combined standard uncertainties uc>(ρ>) in seawater density calculations are evaluated. For grid points in the world ocean with 0.25° resolution, the standard deviations of uc>(ρ>) in vertical profiles cover the magnitude order of 10-4 kg m-3. The uc>(ρ>) means in vertical profiles of the Baltic Sea are about 0.028kg m-3 due to the larger scatter of Absolute Salinity anomaly. The distribution of the uc>(ρ>) means in vertical profiles of the world ocean except for the Baltic Sea, which covers the range of >(0.004,0.01>) kg m-3, is related to the correlation coefficient r>(SA,p>) between Absolute Salinity SA and pressure p. The results in the paper are based on sensors' measuring uncertainties of high accuracy CTD. Larger uncertainties in density calculations may arise if connected with lower sensors' specifications. This work may provide valuable uncertainty information required for reliability considerations of ocean circulation and global climate models.

  20. Poloidal field equilibrium calculations for JET

    International Nuclear Information System (INIS)

    Khalafallah, A.K.

    1976-01-01

    The structure of the JET 2D Poloidal Field Analysis Package is discussed. The ability to cope with different plasma current density distributions (skin, flat or peaked), each with a range of Beta poloidal values and varying plasma shapes is a new feature of these calculations. It is possible to construct instant-by-instant pictures of equilibrium configurations for various plasma build up scenarios taking into account the level of flux in the iron core and return limbs. The equilibrium configurations are calculated for two possible sequences of plasma build up. Examples of the magnetic field calculations being carried out under contract to JET at the Rutherford Laboratory, using a 3D code, are also given

  1. Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory.

    Science.gov (United States)

    Heinen, Jurn; Burtch, Nicholas C; Walton, Krista S; Fonseca Guerra, Célia; Dubbeldam, David

    2016-12-12

    For the design of adsorptive-separation units, knowledge is required of the multicomponent adsorption behavior. Ideal adsorbed solution theory (IAST) breaks down for olefin adsorption in open-metal site (OMS) materials due to non-ideal donor-acceptor interactions. Using a density-function-theory-based energy decomposition scheme, we develop a physically justifiable classical force field that incorporates the missing orbital interactions using an appropriate functional form. Our first-principles derived force field shows greatly improved quantitative agreement with the inflection points, initial uptake, saturation capacity, and enthalpies of adsorption obtained from our in-house adsorption experiments. While IAST fails to make accurate predictions, our improved force field model is able to correctly predict the multicomponent behavior. Our approach is also transferable to other OMS structures, allowing the accurate study of their separation performances for olefins/paraffins and further mixtures involving complex donor-acceptor interactions. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Microhartree precision in density functional theory calculations

    Science.gov (United States)

    Gulans, Andris; Kozhevnikov, Anton; Draxl, Claudia

    2018-04-01

    To address ultimate precision in density functional theory calculations we employ the full-potential linearized augmented plane-wave + local-orbital (LAPW + lo) method and justify its usage as a benchmark method. LAPW + lo and two completely unrelated numerical approaches, the multiresolution analysis (MRA) and the linear combination of atomic orbitals, yield total energies of atoms with mean deviations of 0.9 and 0.2 μ Ha , respectively. Spectacular agreement with the MRA is reached also for total and atomization energies of the G2-1 set consisting of 55 molecules. With the example of α iron we demonstrate the capability of LAPW + lo to reach μ Ha /atom precision also for periodic systems, which allows also for the distinction between the numerical precision and the accuracy of a given functional.

  3. ATLAS cavern magnetic field calculations

    International Nuclear Information System (INIS)

    Vorojtsov, S.B.; Vorozhtsov, A.S.; Butin, F.; Price, M.

    2000-01-01

    A new approach has been adopted in an attempt to produce a complete ATLAS cavern B-field map using a more precise methodological approach (variable magnetisation, depending on the external field) and the latest design taking into account of the structural elements. The basic idea was to produce a dedicated basic TOSCA model and then to insert a series of ferromagnetic structure elements to monitor the perturbative effect on the basic field map. Eventually, it was found: the bedplate field perturbation is an order of magnitude above the permissible level; manufacturing of the bedplates from nonmagnetic material or careful evaluation of their field contribution in the event reconstruction codes is required; the field value at the rack positions is higher than the permissible one; the final position of racks should be chosen taking into account the detailed magnetic field distribution

  4. Non-perturbative background field calculations

    International Nuclear Information System (INIS)

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

    1988-01-01

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

  5. Efficient pseudospectral methods for density functional calculations

    International Nuclear Information System (INIS)

    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

  6. Non-perturbative background field calculations

    Science.gov (United States)

    Stephens, C. R.

    1988-01-01

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

  7. Monte Carlo neutral density calculations for ELMO Bumpy Torus

    International Nuclear Information System (INIS)

    Davis, W.A.; Colchin, R.J.

    1986-11-01

    The steady-state nature of the ELMO Bumpy Torus (EBT) plasma implies that the neutral density at any point inside the plasma volume will determine the local particle confinement time. This paper describes a Monte Carlo calculation of three-dimensional atomic and molecular neutral density profiles in EBT. The calculation has been done using various models for neutral source points, for launching schemes, for plasma profiles, and for plasma densities and temperatures. Calculated results are compared with experimental observations - principally spectroscopic measurements - both for guidance in normalization and for overall consistency checks. Implications of the predicted neutral profiles for the fast-ion-decay measurement of neutral densities are also addressed

  8. Calculation of power density with MCNP in TRIGA reactor

    International Nuclear Information System (INIS)

    Snoj, L.; Ravnik, M.

    2006-01-01

    Modern Monte Carlo codes (e.g. MCNP) allow calculation of power density distribution in 3-D geometry assuming detailed geometry without unit-cell homogenization. To normalize MCNP calculation by the steady-state thermal power of a reactor, one must use appropriate scaling factors. The description of the scaling factors is not adequately described in the MCNP manual and requires detailed knowledge of the code model. As the application of MCNP for power density calculation in TRIGA reactors has not been reported in open literature, the procedure of calculating power density with MCNP and its normalization to the power level of a reactor is described in the paper. (author)

  9. 3D electric field calculation with surface charge method

    International Nuclear Information System (INIS)

    Yamada, S.

    1992-01-01

    This paper describes an outline and some examples of three dimensional electric field calculations with a computer code developed at NIRS. In the code, a surface charge method is adopted because of it's simplicity in the mesh establishing procedure. The charge density in a triangular mesh is assumed to distribute with a linear function of the position. The electric field distribution is calculated for a pair of drift tubes with the focusing fingers on the opposing surfaces. The field distribution in an acceleration gap is analyzed with a Fourier-Bessel series expansion method. The calculated results excellently reproduces the measured data with a magnetic model. (author)

  10. Improved density functional calculations for atoms, molecules and surfaces

    International Nuclear Information System (INIS)

    Fricke, B.; Anton, J.; Fritzsche, S.; Sarpe-Tudoran, C.

    2005-01-01

    The non-collinear and collinear descriptions within relativistic density functional theory is described. We present results of both non-collinear and collinear calculations for atoms, diatomic molecules, and some surface simulations. We find that the accuracy of our density functional calculations for the smaller systems is comparable to good quantum chemical calculations, and thus this method provides a sound basis for larger systems where no such comparison is possible. (author)

  11. A density gradient theory based method for surface tension calculations

    DEFF Research Database (Denmark)

    Liang, Xiaodong; Michelsen, Michael Locht; Kontogeorgis, Georgios

    2016-01-01

    The density gradient theory has been becoming a widely used framework for calculating surface tension, within which the same equation of state is used for the interface and bulk phases, because it is a theoretically sound, consistent and computationally affordable approach. Based on the observation...... that the optimal density path from the geometric mean density gradient theory passes the saddle point of the tangent plane distance to the bulk phases, we propose to estimate surface tension with an approximate density path profile that goes through this saddle point. The linear density gradient theory, which...... assumes linearly distributed densities between the two bulk phases, has also been investigated. Numerical problems do not occur with these density path profiles. These two approximation methods together with the full density gradient theory have been used to calculate the surface tension of various...

  12. Numerical calculations in quantum field theories

    International Nuclear Information System (INIS)

    Rebbi, C.

    1984-01-01

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

  13. Recent experimental results on level densities for compound reaction calculations

    International Nuclear Information System (INIS)

    Voinov, A.V.

    2012-01-01

    There is a problem related to the choice of the level density input for Hauser-Feshbach model calculations. Modern computer codes have several options to choose from but it is not clear which of them has to be used in some particular cases. Availability of many options helps to describe existing experimental data but it creates problems when it comes to predictions. Traditionally, different level density systematics are based on experimental data from neutron resonance spacing which are available for a limited spin interval and one parity only. On the other hand reaction cross section calculations use the total level density. This can create large uncertainties when converting the neutron resonance spacing to the total level density that results in sizable uncertainties in cross section calculations. It is clear now that total level densities need to be studied experimentally in a systematic manner. Such information can be obtained only from spectra of compound nuclear reactions. The question is does level densities obtained from compound nuclear reactions keep the same regularities as level densities obtained from neutron resonances- Are they consistent- We measured level densities of 59-64 Ni isotopes from proton evaporation spectra of 6,7 Li induced reactions. Experimental data are presented. Conclusions of how level density depends on the neutron number and on the degree of proximity to the closed shell ( 56 Ni) are drawn. The level density parameters have been compared with parameters obtained from the analysis of neutron resonances and from model predictions

  14. Starting SCF Calculations by Superposition of Atomic Densities

    NARCIS (Netherlands)

    van Lenthe, J.H.; Zwaans, R.; van Dam, H.J.J.; Guest, M.F.

    2006-01-01

    We describe the procedure to start an SCF calculation of the general type from a sum of atomic electron densities, as implemented in GAMESS-UK. Although the procedure is well-known for closed-shell calculations and was already suggested when the Direct SCF procedure was proposed, the general

  15. Benchmark density functional theory calculations for nanoscale conductance

    DEFF Research Database (Denmark)

    Strange, Mikkel; Bækgaard, Iben Sig Buur; Thygesen, Kristian Sommer

    2008-01-01

    We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential plane-wave code...

  16. Accurate Calculation of Fringe Fields in the LHC Main Dipoles

    CERN Document Server

    Kurz, S; Siegel, N

    2000-01-01

    The ROXIE program developed at CERN for the design and optimization of the superconducting LHC magnets has been recently extended in a collaboration with the University of Stuttgart, Germany, with a field computation method based on the coupling between the boundary element (BEM) and the finite element (FEM) technique. This avoids the meshing of the coils and the air regions, and avoids the artificial far field boundary conditions. The method is therefore specially suited for the accurate calculation of fields in the superconducting magnets in which the field is dominated by the coil. We will present the fringe field calculations in both 2d and 3d geometries to evaluate the effect of connections and the cryostat on the field quality and the flux density to which auxiliary bus-bars are exposed.

  17. MATERIAL COMPOSITIONS AND NUMBER DENSITIES FOR NEUTRONICS CALCULATIONS

    International Nuclear Information System (INIS)

    D. A. Thomas

    1996-01-01

    The purpose of this analysis is to calculate the number densities and isotopic weight percentages of the standard materials to be used in the neutronics (criticality and radiation shielding) evaluations by the Waste Package Development Department. The objective of this analysis is to provide material number density information which can be referenced by future neutronics design analyses, such as for those supporting the Conceptual Design Report

  18. Relativistic mean field calculations in neutron-rich nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Gangopadhyay, G.; Bhattacharya, Madhubrata [Department of Physics, University of Calcutta, 92 Acharya Prafulla Chandra Road, Kolkata 700 009 (India); Roy, Subinit [Saha Institute of Nuclear Physics, Block AF, Sector 1, Kolkata- 700 064 (India)

    2014-08-14

    Relativistic mean field calculations have been employed to study neutron rich nuclei. The Lagrange's equations have been solved in the co-ordinate space. The effect of the continuum has been effectively taken into account through the method of resonant continuum. It is found that BCS approximation performs as well as a more involved Relativistic Continuum Hartree Bogoliubov approach. Calculations reveal the possibility of modification of magic numbers in neutron rich nuclei. Calculation for low energy proton scattering cross sections shows that the present approach reproduces the density in very light neutron rich nuclei.

  19. Magnetic fields and density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Salsbury Jr., Freddie [Univ. of California, Berkeley, CA (United States)

    1999-02-01

    A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using the Biot-Savart equations to obtain the responses. In order to examine the advantages and disadvantages of the local functionals, they were tested numerically on some small molecules.

  20. Magnetic fields and density functional theory

    International Nuclear Information System (INIS)

    Salsbury, Freddie Jr.

    1999-01-01

    A major focus of this dissertation is the development of functionals for the magnetic susceptibility and the chemical shielding within the context of magnetic field density functional theory (BDFT). These functionals depend on the electron density in the absence of the field, which is unlike any other treatment of these responses. There have been several advances made within this theory. The first of which is the development of local density functionals for chemical shieldings and magnetic susceptibilities. There are the first such functionals ever proposed. These parameters have been studied by constructing functionals for the current density and then using the Biot-Savart equations to obtain the responses. In order to examine the advantages and disadvantages of the local functionals, they were tested numerically on some small molecules

  1. Calculation of rf fields in axisymmetric cavities

    International Nuclear Information System (INIS)

    Iwashita, Y.

    1985-01-01

    A new code, PISCES, has been developed for calculating a complete set of rf electromagnetic modes in an axisymmetric cavity. The finite-element method is used with up to third-order shape functions. Although two components are enough to express these modes, three components are used as unknown variables to take advantage of the symmetry of the element matrix. The unknowns are taken to be either the electric field components or the magnetic field components. The zero-divergence condition will be satisfied by the shape function within each element

  2. Calculations on the vibrational level density in highly excited formaldehyde

    International Nuclear Information System (INIS)

    Rashev, Svetoslav; Moule, David C.

    2003-01-01

    The object of the present work is to develop a model that provides realistic estimates of the vibrational level density in polyatomic molecules in a given electronic state, at very high (chemically relevant) vibrational excitation energies. For S 0 formaldehyde (D 2 CO), acetylene, and a number of triatomics, the estimates using conventional spectroscopic formulas have yielded densities at the dissociation threshold, very much lower than the experimentally measured values. In the present work we have derived a general formula for the vibrational energy levels of a polyatomic molecule, which is a generalization of the conventional Dunham spectroscopic expansion. Calculations were performed on the vibrational level density in S 0 D 2 CO, H 2 C 2 , and NO 2 at excitation energies in the vicinity of the dissociation limit, using the newly derived formula. The results from the calculations are in reasonable agreement with the experimentally measured data

  3. Bulk density calculations from prompt gamma ray yield

    International Nuclear Information System (INIS)

    Naqvi, A.A.; Nagadi, M.M.; Al-Amoudi, O.S.B.; Maslehuddin, M.

    2006-01-01

    Full text: The gamma ray yield from a Prompt Gamma ray Neutron Activation Analysis (PGNAA) setup is a linear function of element concentration and neutron flux in a the sample with constant bulk density. If the sample bulk density varies as well, then the element concentration and the neutron flux has a nonlinear correlation with the gamma ray yield [1]. The measurement of gamma ray yield non-linearity from samples and a standard can be used to estimate the bulk density of the samples. In this study the prompt gamma ray yield from Blast Furnace Slag, Fly Ash, Silica Fumes and Superpozz cements samples have been measured as a function of their calcium and silicon concentration using KFUPM accelerator-based PGNAA setup [2]. Due to different bulk densities of the blended cement samples, the measured gamma ray yields have nonlinear correlation with calcium and silicon concentration of the samples. The non-linearity in the yield was observed to increase with gamma rays energy and element concentration. The bulk densities of the cement samples were calculated from ratio of gamma ray yield from blended cement and that from a Portland cement standard. The calculated bulk densities have good agreement with the published data. The result of this study will be presented

  4. Calculations in external fields in quantum chromodynamics

    International Nuclear Information System (INIS)

    Novikov, V.A.; Shifman, M.A.; Vairshtejn, A.I.; Zakharov, V.I.

    1983-01-01

    The technique of calculation of operator expansion coefficients is reviewed. The main emphasis is put on gluon operators which appear in expansion of n-point functions induced by colourless quark currents. Two convenient schemes are discussed in detail: the abstract operator method and the method based on the Fock-Schwinger gauge for the vacuum gluon field. A large number of instructive examples important from the point of view of physical applications is considered

  5. Calculations of nuclear energies using the energy density formalism

    International Nuclear Information System (INIS)

    Pu, W.W.T.

    1975-01-01

    The energy density formalism (EDF) is used to investigate two problems. In this formalism the energy of the nucleus is expressed as a functional of its density. The nucleus energy is obtained by minimizing the functional with respect to the density. The first problem has to do with the stability of nuclei having shapes of different degrees of central depression (bubble shapes). It is shown that the bubble shapes are energetically favorable only for unrealistically large nuclei. Particularly, the super heavy nucleus that has been suggested (Z = 114, N = 184) prefers a shape with constant central density. These results are in good agreement with earlier calculations using the liquid drop model. The second problem concerns an anomaly detected experimentally in the isotope shift of mercury. The isotope shifts among a long chain of mercury isotopes show a sudden change as the neutron number is reduced. In particular, the experimental result suggests that the effective size of the charge distributions of 183 Hg and 185 Hg are as large as that of 196 Hg. Such sudden changes in other nuclei have been attributed to a sudden onset of permanent quadruple deformation. In the case of mercury there is no experimental evidence for deformed shapes. It was, therefore, suggested that the proton distribution might develop a central depression in the lighter isotopes. The EDF is used to investigate the mercury isotope shift anomaly following the aforementioned suggestion. Specifically, nucleon densities with different degrees of central depression are generated. Energies corresponding to these densities are obtained. To allow for shell effects, nucleon densities are obtained from single-particle wave functions. Calculations are made for a few mercury isotopes, especially for 184 Hg. The results are that in all cases the energy is lower for densities corresponding to a solid spherical shape

  6. Calculation of the 3D density model of the Earth

    Science.gov (United States)

    Piskarev, A.; Butsenko, V.; Poselov, V.; Savin, V.

    2009-04-01

    The study of the Earth's crust is a part of investigation aimed at extension of the Russian Federation continental shelf in the Sea of Okhotsk Gathered data allow to consider the Sea of Okhotsk' area located outside the exclusive economic zone of the Russian Federation as the natural continuation of Russian territory. The Sea of Okhotsk is an Epi-Mesozoic platform with Pre-Cenozoic heterogeneous folded basement of polycyclic development and sediment cover mainly composed of Paleocene - Neocene - Quaternary deposits. Results of processing and complex interpretation of seismic, gravity, and aeromagnetic data along profile 2-DV-M, as well as analysis of available geological and geophysical information on the Sea of Okhotsk region, allowed to calculate of the Earth crust model. 4 layers stand out (bottom-up) in structure of the Earth crust: granulite-basic (density 2.90 g/cm3), granite-gneiss (limits of density 2.60-2.76 g/cm3), volcanogenic-sedimentary (2.45 g/cm3) and sedimentary (density 2.10 g/cm3). The last one is absent on the continent; it is observed only on the water area. Density of the upper mantle is taken as 3.30 g/cm3. The observed gravity anomalies are mostly related to the surface relief of the above mentioned layers or to the density variations of the granite-metamorphic basement. So outlining of the basement blocks of different constitution preceded to the modeling. This operation is executed after Double Fourier Spectrum analysis of the gravity and magnetic anomalies and following compilation of the synthetic anomaly maps, related to the basement density and magnetic heterogeneity. According to bathymetry data, the Sea of Okhotsk can be subdivided at three mega-blocks. Taking in consideration that central Sea of Okhotsk area is aseismatic, i.e. isostatic compensated, it is obvious that Earth crust structure of these three blocks is different. The South-Okhotsk depression is characteristics by 3200-3300 m of sea depths. Moho surface in this area is at

  7. A J matrix engine for density functional theory calculations

    International Nuclear Information System (INIS)

    White, C.A.; Head-Gordon, M.

    1996-01-01

    We introduce a new method for the formation of the J matrix (Coulomb interaction matrix) within a basis of Cartesian Gaussian functions, as needed in density functional theory and Hartree endash Fock calculations. By summing the density matrix into the underlying Gaussian integral formulas, we have developed a J matrix open-quote open-quote engine close-quote close-quote which forms the exact J matrix without explicitly forming the full set of two electron integral intermediates. Several precomputable quantities have been identified, substantially reducing the number of floating point operations and memory accesses needed in a J matrix calculation. Initial timings indicate a speedup of greater than four times for the (pp parallel pp) class of integrals with speedups increasing to over ten times for (ff parallel ff) integrals. copyright 1996 American Institute of Physics

  8. Probability Density Estimation Using Neural Networks in Monte Carlo Calculations

    International Nuclear Information System (INIS)

    Shim, Hyung Jin; Cho, Jin Young; Song, Jae Seung; Kim, Chang Hyo

    2008-01-01

    The Monte Carlo neutronics analysis requires the capability for a tally distribution estimation like an axial power distribution or a flux gradient in a fuel rod, etc. This problem can be regarded as a probability density function estimation from an observation set. We apply the neural network based density estimation method to an observation and sampling weight set produced by the Monte Carlo calculations. The neural network method is compared with the histogram and the functional expansion tally method for estimating a non-smooth density, a fission source distribution, and an absorption rate's gradient in a burnable absorber rod. The application results shows that the neural network method can approximate a tally distribution quite well. (authors)

  9. Molecular structures from density functional calculations with simulated annealing

    International Nuclear Information System (INIS)

    Jones, R.O.

    1991-01-01

    The geometrical structure of any aggregate of atoms is one of its basic properties and, in principle, straightforward to predict. One chooses a structure, determines the total energy E of the system of electrons and ions, and repeats the calculation for all possible geometries. The ground state structure is that with the lowest energy. A quantum mechanical calculation of the exact wave function Ψ would lead to the total energy, but this is practicable only in very small molecules. Furthermore, the number of local minima in the energy surface increases dramatically with increasing molecular size. While traditional ab initio methods have had many impressive successes, the difficulties have meant that they have focused on systems with relatively few local minima, or have used experiments or experience to limit the range of geometries studied. On the other hand, calculations for much larger molecules and extended systems are often forced to use simplifying assumptions about the interatomic forces that limit their predictive capability. The approach described here avoids both of these extremes: Total energies of predictive value are calculated without using semi-empirical force laws, and the problem of multiple minima in the energy surface is addressed. The density functional formalism, with a local density approximation for the exchange-correlation energy, allows one to calculate the total energy for a given geometry in an efficient, if approximate, manner. Calculations for heavier elements are not significantly more difficult than for those in the first row and provide an ideal way to study bonding trends. When coupled with finite-temperature molecular dynamics, this formalism can avoid many of the energetically unfavorable minima in the energy surface. We show here that the method leads to surprising and exciting results. (orig.)

  10. Density-density functionals and effective potentials in many-body electronic structure calculations

    International Nuclear Information System (INIS)

    Reboredo, Fernando A.; Kent, Paul R.

    2008-01-01

    We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.

  11. Assessing the effect of electron density in photon dose calculations

    International Nuclear Information System (INIS)

    Seco, J.; Evans, P. M.

    2006-01-01

    Photon dose calculation algorithms (such as the pencil beam and collapsed cone, CC) model the attenuation of a primary photon beam in media other than water, by using pathlength scaling based on the relative mass density of the media to water. In this study, we assess if differences in the electron density between the water and media, with different atomic composition, can influence the accuracy of conventional photon dose calculations algorithms. A comparison is performed between an electron-density scaling method and the standard mass-density scaling method for (i) tissues present in the human body (such as bone, muscle, etc.), and for (ii) water-equivalent plastics, used in radiotherapy dosimetry and quality assurance. We demonstrate that the important material property that should be taken into account by photon dose algorithms is the electron density, and not the mass density. The mass-density scaling method is shown to overestimate, relative to electron-density predictions, the primary photon fluence for tissues in the human body and water-equivalent plastics, where 6%-7% and 10% differences were observed respectively for bone and air. However, in the case of patients, differences are expected to be smaller due to the large complexity of a treatment plan and of the patient anatomy and atomic composition and of the smaller thickness of bone/air that incident photon beams of a treatment plan may have to traverse. Differences have also been observed for conventional dose algorithms, such as CC, where an overestimate of the lung dose occurs, when irradiating lung tumors. The incorrect lung dose can be attributed to the incorrect modeling of the photon beam attenuation through the rib cage (thickness of 2-3 cm in bone upstream of the lung tumor) and through the lung and the oversimplified modeling of electron transport in convolution algorithms. In the present study, the overestimation of the primary photon fluence, using the mass-density scaling method, was shown

  12. Isopiestic density law of actinide nitrates applied to criticality calculations

    International Nuclear Information System (INIS)

    Leclaire, Nicolas; Anno, Jacques; Courtois, Gerard; Poullot, Gilles; Rouyer, Veronique

    2003-01-01

    Up to now, criticality safety experts used density laws fitted on experimental data and applied them in and outside the measurement range. Depending on the case, such an approach could be wrong for nitrate solutions. Seven components are concerned: UO 2 (NO 3 ) 2 , U(NO 3 ) 4 , Pu(NO 3 ) 4 , Pu(NO 3 ) 3 , Th(NO 3 ) 4 , Am(NO 3 ) 3 and HNO 3 . To get rid of this problem, a new methodology based on the thermodynamic concept of binary electrolytes solutions mixtures at constant water activity, so called 'isopiestic' solutions, has been developed by IRSN to calculate the nitrate solutions density. This article shortly presents the theoretical aspects of the method, its qualification using benchmarks and its implementation in IRSN graphical user interface. (author)

  13. Density functional calculations for atoms, molecules and clusters

    International Nuclear Information System (INIS)

    Gunnarsson, O.; Jones, R.O.

    1980-01-01

    The density functional formalism provides a framework for including exchange and correlation effects in the calculation of ground state properties of many-electron systems. The reduction of the problem to the solution of single-particle equations leads to important numerical advantages over other ab initio methods of incorporating correlation effects. The essential features of the scheme are outlined and results obtained for atomic and molecular systems are surveyed. The local spin density (LSD) approximation gives generally good results for systems where the bonding involves s and p electrons, but results are less satisfactory for d-bonded systems. Non-local modifications to the LSD approximation have been tested on atomic systems yielding much improved total energies. (Auth.)

  14. On high-order perturbative calculations at finite density

    CERN Document Server

    Ghisoiu, Ioan; Kurkela, Aleksi; Romatschke, Paul; Säppi, Matias; Vuorinen, Aleksi

    2017-01-01

    We discuss the prospects of performing high-order perturbative calculations in systems characterized by a vanishing temperature but finite density. In particular, we show that the determination of generic Feynman integrals containing fermionic chemical potentials can be reduced to the evaluation of three-dimensional phase space integrals over vacuum on-shell amplitudes. Applications of these rules will be discussed in the context of the thermodynamics of cold and dense QCD, where it is argued that they facilitate an extension of the Equation of State of cold quark matter to higher perturbative orders.

  15. On high-order perturbative calculations at finite density

    Energy Technology Data Exchange (ETDEWEB)

    Ghişoiu, Ioan, E-mail: ioan.ghisoiu@helsinki.fi [Helsinki Institute of Physics and Department of Physics, University of Helsinki (Finland); Gorda, Tyler, E-mail: tyler.gorda@helsinki.fi [Helsinki Institute of Physics and Department of Physics, University of Helsinki (Finland); Department of Physics, University of Colorado Boulder, Boulder, CO (United States); Kurkela, Aleksi, E-mail: aleksi.kurkela@cern.ch [Theoretical Physics Department, CERN, Geneva (Switzerland); Faculty of Science and Technology, University of Stavanger, Stavanger (Norway); Romatschke, Paul, E-mail: paul.romatschke@colorado.edu [Department of Physics, University of Colorado Boulder, Boulder, CO (United States); Center for Theory of Quantum Matter, University of Colorado, Boulder, CO (United States); Säppi, Matias, E-mail: matias.sappi@helsinki.fi [Helsinki Institute of Physics and Department of Physics, University of Helsinki (Finland); Vuorinen, Aleksi, E-mail: aleksi.vuorinen@helsinki.fi [Helsinki Institute of Physics and Department of Physics, University of Helsinki (Finland)

    2017-02-15

    We discuss the prospects of performing high-order perturbative calculations in systems characterized by a vanishing temperature but finite density. In particular, we show that the determination of generic Feynman integrals containing fermionic chemical potentials can be reduced to the evaluation of three-dimensional phase space integrals over vacuum on-shell amplitudes — a result reminiscent of a previously proposed “naive real-time formalism” for vacuum diagrams. Applications of these rules are discussed in the context of the thermodynamics of cold and dense QCD, where it is argued that they facilitate an extension of the Equation of State of cold quark matter to higher perturbative orders.

  16. Plasma density calculation based on the HCN waveform data

    International Nuclear Information System (INIS)

    Chen Liaoyuan; Pan Li; Luo Cuiwen; Zhou Yan; Deng Zhongchao

    2004-01-01

    A method to improve the plasma density calculation is introduced using the base voltage and the phase zero points obtained from the HCN interference waveform data. The method includes making the signal quality higher by putting the signal control device and the analog-to-digit converters in the same location and charging them by the same power, and excluding the noise's effect according to the possible changing rate of the signal's phase, and to make the base voltage more accurate by dynamical data processing. (authors)

  17. Calculation of crack stress density of cement base materials

    Directory of Open Access Journals (Sweden)

    Chun-e Sui

    2018-01-01

    Full Text Available In this paper, the fracture load of cement paste with different water cement ratio, different mineral admixtures, including fly ash, silica fume and slag, is obtained through experiments. the three-dimensional fracture surface is reconstructed and the three-dimensional effective area of the fracture surface is calculated. the effective fracture stress density of different cement paste is obtained. The results show that the polynomial function can accurately describe the relationship between the three-dimensional total area and the tensile strength

  18. Self-interaction corrected local spin density calculations of actinides

    DEFF Research Database (Denmark)

    Petit, Leon; Svane, Axel; Szotek, Z

    2010-01-01

    We use the self-interaction corrected local spin-density approximation in order to describe localization-delocalization phenomena in the strongly correlated actinide materials. Based on total energy considerations, the methodology enables us to predict the ground-state valency configuration...... of the actinide ions in these compounds from first principles. Here we review a number of applications, ranging from electronic structure calculations of actinide metals, nitrides and carbides to the behaviour under pressure of intermetallics, and O vacancies in PuO2....

  19. Surface regulated arsenenes as Dirac materials: From density functional calculations

    International Nuclear Information System (INIS)

    Yuan, Junhui; Xie, Qingxing; Yu, Niannian; Wang, Jiafu

    2017-01-01

    Highlights: • The presence of Dirac cones in chemically decorated buckled arsenene AsX (X = CN, NC, NCO, NCS, and NCSe) has been revealed. • First-principles calculations show that all these chemically decorated arsenenes are kinetically stable in defending thermal fluctuations in room temperature. - Abstract: Using first principle calculations based on density functional theory (DFT), we have systematically investigated the structure stability and electronic properties of chemically decorated arsenenes, AsX (X = CN, NC, NCO, NCS and NCSe). Phonon dispersion and formation energy analysis reveal that all the five chemically decorated buckled arsenenes are energetically favorable and could be synthesized. Our study shows that wide-bandgap arsenene would turn into Dirac materials when functionalized by -X (X = CN, NC, NCO, NCS and NCSe) groups, rendering new promises in next generation high-performance electronic devices.

  20. Quantum fields at finite temperature and density

    International Nuclear Information System (INIS)

    Blaizot, J.P.

    1991-01-01

    These lectures are an elementary introduction to standard many-body techniques applied to the study of quantum fields at finite temperature and density: perturbative expansion, linear response theory, quasiparticles and their interactions, etc... We emphasize the usefulness of the imaginary time formalism in a wide class of problems, as opposed to many recent approaches based on real time. Properties of elementary excitations in an ultrarelativistic plasma at high temperature or chemical potential are discussed, and recent progresses in the study of the quark-gluon plasma are briefly reviewed

  1. Momentum and density dependence of the nuclear mean field

    International Nuclear Information System (INIS)

    Behera, B.; Routray, T.R.

    1999-01-01

    The purpose of this is to analyse the momentum, density and temperature dependence of the mean field in nuclear matter derived from finite range effective interactions and to examine the influence of the functional form of the interaction on the high momentum behaviour of the mean field. Emphasis will be given to use very simple parametrizations of the effective interaction with a minimum number of adjustable parameters and yet capable of giving a good description of the mean field in nuclear matter over a wide range of momentum, density and temperature. As an application of the calculated equation of state of nuclear matter, phase transitions to quark-gluon plasma is studied where the quark phase is described by a zeroth order bag model equation of state

  2. Quantum Monte Carlo calculations with chiral effective field theory interactions

    Energy Technology Data Exchange (ETDEWEB)

    Tews, Ingo

    2015-10-12

    The neutron-matter equation of state connects several physical systems over a wide density range, from cold atomic gases in the unitary limit at low densities, to neutron-rich nuclei at intermediate densities, up to neutron stars which reach supranuclear densities in their core. An accurate description of the neutron-matter equation of state is therefore crucial to describe these systems. To calculate the neutron-matter equation of state reliably, precise many-body methods in combination with a systematic theory for nuclear forces are needed. Chiral effective field theory (EFT) is such a theory. It provides a systematic framework for the description of low-energy hadronic interactions and enables calculations with controlled theoretical uncertainties. Chiral EFT makes use of a momentum-space expansion of nuclear forces based on the symmetries of Quantum Chromodynamics, which is the fundamental theory of strong interactions. In chiral EFT, the description of nuclear forces can be systematically improved by going to higher orders in the chiral expansion. On the other hand, continuum Quantum Monte Carlo (QMC) methods are among the most precise many-body methods available to study strongly interacting systems at finite densities. They treat the Schroedinger equation as a diffusion equation in imaginary time and project out the ground-state wave function of the system starting from a trial wave function by propagating the system in imaginary time. To perform this propagation, continuum QMC methods require as input local interactions. However, chiral EFT, which is naturally formulated in momentum space, contains several sources of nonlocality. In this Thesis, we show how to construct local chiral two-nucleon (NN) and three-nucleon (3N) interactions and discuss results of first QMC calculations for pure neutron systems. We have performed systematic auxiliary-field diffusion Monte Carlo (AFDMC) calculations for neutron matter using local chiral NN interactions. By

  3. Holographic Bound in Quantum Field Energy Density and Cosmological Constant

    OpenAIRE

    Castorina, Paolo

    2012-01-01

    The cosmological constant problem is reanalyzed by imposing the limitation of the number of degrees of freedom (d.o.f.) due to entropy bounds directly in the calculation of the energy density of a field theory. It is shown that if a quantum field theory has to be consistent with gravity and holography, i.e. with an upper limit of storing information in a given area, the ultraviolet momentum cut-off is not the Planck mass, M_p, as naively expected, but M_p/N_U^(1/4) where N_U is the number of ...

  4. The implementation of real-time plasma electron density calculations on EAST

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Z.C., E-mail: zzc@ipp.ac.cn; Xiao, B.J.; Wang, F.; Liu, H.Q.; Yuan, Q.P.; Wang, Y.; Yang, Y.

    2016-11-15

    Highlights: • The real-time density calculation system (DCS) has been applied to the EAST 3-wave polarimeter-interferometer (POINT) system. • The new system based on Flex RIO acquires data at high speed and processes them in a short time. • Roll-over module is developed for density calculation. - Abstract: The plasma electron density is one of the most fundamental parameters in tokamak experiment. It is widely used in the plasma control system (PCS) real-time control, as well as plasma physics analysis. The 3-wave polarimeter-interferometer (POINT) system had been used to measure the plasma electron density on the EAST since last campaign. This paper will give the way to realize the real-time measurement of plasma electron density. All intermediate frequency (IF) signals after POINT system, in the 0.5–3 MHz range, stream to the real-time density calculation system (DCS) to extract the phase shift information. All the prototype hardware is based on NI Flex RIO device which contains a high speed Field Programmable Gate Array (FPGA). The original signals are sampled at 10 M Samples/s, and the data after roll-over module are transmitted to PCS by reflective memory (RFM). With this method, real-time plasma electron density data with high accuracy and low noise had been obtained in the latest EAST tokamak experiment.

  5. Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients

    Energy Technology Data Exchange (ETDEWEB)

    Ringholm, Magnus; Ruud, Kenneth [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø – The Arctic University of Norway, 9037 Tromsø (Norway); Bast, Radovan [Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, AlbaNova University Center, S-10691 Stockholm (Sweden); PDC Center for High Performance Computing, Royal Institute of Technology, S-10044 Stockholm (Sweden); Oggioni, Luca [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø – The Arctic University of Norway, 9037 Tromsø (Norway); Department of Physics G. Occhialini, University of Milano Bicocca, Piazza della scienza 3, 20126 Milan (Italy); Ekström, Ulf [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, 0315 Oslo (Norway)

    2014-10-07

    We present the first analytic calculations of the geometrical gradients of the first hyperpolarizability tensors at the density-functional theory (DFT) level. We use the analytically calculated hyperpolarizability gradients to explore the importance of electron correlation effects, as described by DFT, on hyper-Raman spectra. In particular, we calculate the hyper-Raman spectra of the all-trans and 11-cis isomers of retinal at the Hartree-Fock (HF) and density-functional levels of theory, also allowing us to explore the sensitivity of the hyper-Raman spectra on the geometrical characteristics of these structurally related molecules. We show that the HF results, using B3LYP-calculated vibrational frequencies and force fields, reproduce the experimental data for all-trans-retinal well, and that electron correlation effects are of minor importance for the hyper-Raman intensities.

  6. Detection of density dependence requires density manipulations and calculation of lambda.

    Science.gov (United States)

    Fowler, N L; Overath, R Deborah; Pease, Craig M

    2006-03-01

    To investigate density-dependent population regulation in the perennial bunchgrass Bouteloua rigidiseta, we experimentally manipulated density by removing adults or adding seeds to replicate quadrats in a natural population for three annual intervals. We monitored the adjacent control quadrats for 14 annual intervals. We constructed a population projection matrix for each quadrat in each interval, calculated lambda, and did a life table response experiment (LTRE) analysis. We tested the effects of density upon lambda by comparing experimental and control quadrats, and by an analysis of the 15-year observational data set. As measured by effects on lambda and on N(t+1/Nt in the experimental treatments, negative density dependence was strong: the population was being effectively regulated. The relative contributions of different matrix elements to treatment effect on lambda differed among years and treatments; overall the pattern was one of small contributions by many different life cycle stages. In contrast, density dependence could not be detected using only the observational (control quadrats) data, even though this data set covered a much longer time span. Nor did experimental effects on separate matrix elements reach statistical significance. These results suggest that ecologists may fail to detect density dependence when it is present if they have only descriptive, not experimental, data, do not have data for the entire life cycle, or analyze life cycle components separately.

  7. Calculation of nuclear spin-spin coupling constants using frozen density embedding

    Energy Technology Data Exchange (ETDEWEB)

    Götz, Andreas W., E-mail: agoetz@sdsc.edu [San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Dr MC 0505, La Jolla, California 92093-0505 (United States); Autschbach, Jochen [Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000 (United States); Visscher, Lucas, E-mail: visscher@chem.vu.nl [Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, Theoretical Chemistry, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)

    2014-03-14

    We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.

  8. A New Calculation Method of Dynamic Kill Fluid Density Variation during Deep Water Drilling

    Directory of Open Access Journals (Sweden)

    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.

  9. Calculation of the local density of relic neutrinos

    Energy Technology Data Exchange (ETDEWEB)

    De Salas, P.F.; Gariazzo, S.; Pastor, S. [Instituto de Física Corpuscular (CSIC-Universitat de València), Parc Científic UV, C/ Catedrático José Beltrán, 2, E-46980 Paterna (Valencia) (Spain); Lesgourgues, J., E-mail: pabferde@ific.uv.es, E-mail: gariazzo@ific.uv.es, E-mail: Julien.Lesgourgues@physik.rwth-aachen.de, E-mail: pastor@ific.uv.es [Institute for Theoretical Particle Physics and Cosmology (TTK), RWTH Aachen University, D-52056 Aachen (Germany)

    2017-09-01

    Nonzero neutrino masses are required by the existence of flavour oscillations, with values of the order of at least 50 meV . We consider the gravitational clustering of relic neutrinos within the Milky Way, and used the N -one-body simulation technique to compute their density enhancement factor in the neighbourhood of the Earth with respect to the average cosmic density. Compared to previous similar studies, we pushed the simulation down to smaller neutrino masses, and included an improved treatment of the baryonic and dark matter distributions in the Milky Way. Our results are important for future experiments aiming at detecting the cosmic neutrino background, such as the Princeton Tritium Observatory for Light, Early-universe, Massive-neutrino Yield (PTOLEMY) proposal. We calculate the impact of neutrino clustering in the Milky Way on the expected event rate for a PTOLEMY-like experiment. We find that the effect of clustering remains negligible for the minimal normal hierarchy scenario, while it enhances the event rate by 10 to 20% (resp. a factor 1.7 to 2.5) for the minimal inverted hierarchy scenario (resp. a degenerate scenario with 150 meV masses). Finally we compute the impact on the event rate of a possible fourth sterile neutrino with a mass of 1.3 eV.

  10. Acoustic velocity investigation and density calculation in liquid nitrogen tetroxide

    International Nuclear Information System (INIS)

    Belyaeva, O.V.; Nikolaev, V.A.; Timofeev, B.D.

    1979-01-01

    Acoustic velocity in liquid nitrogen tetroxide was investigated on an ultrasonic interferometer, which represents a tube with the 30x2.5 mm diameter, at the ends of which ultrasonic sensors are located. The sensors and the interferometer tube are fabricated of the Kh18N9T stainless steel. The calibration tests were carried out on twice-distilled water at the pressure from 1 to 80 bar in the operational range of temperatures from 283 to 360 K. The relative mean square error in experimental data on the acoustic velocity in liquid nitrogen tetroxide is 0.17%. The experimental data are described by the interpolation polynom in the investigated range of state parameters. On the basis of experimental data on the density of liquid nitrogen tetroxide near the saturation line and the experimental values of acoustic velocity, an interpolation equation is suggested to calculate the substance density under investigation in the range of 290-360 K from pressures corresponding to the saturation line, to 300 bar

  11. Field mapping measurements to determine spatial and field dependence of critical current density in YBCO tapes

    International Nuclear Information System (INIS)

    Leclerc, J.; Berger, K.; Douine, B.; Lévêque, J.

    2013-01-01

    Highlights: • A method for characterizing superconducting tapes from field mapping is presented. • A new and efficient field mapping apparatus has been setup. • This method allows the spatial characterization of superconducting tapes. • The critical current density is obtained as a function of the flux density. • This method has been experimentally tested on an YBCO tape. -- Abstract: In this paper a measurement method that allows the determination of the critical current density of superconducting tape from field mapping measurements is presented. This contact-free method allows obtaining characteristics of the superconductor as a function of the position and of the applied flux density. With some modifications, this technique can be used for reel-to-reel measurements. The determination of the critical current density is based on an inverse calculation. This involves calculating the current distribution in the tape from magnetic measurements. An YBaCuO tape has been characterized at 77 K. A defect in this superconductor has been identified. Various tests were carried out to check the efficiency of the method. The inverse calculation was tested theoretically and experimentally. Comparison with a transport current measurement was also performed

  12. Investigation of bulk electron densities for dose calculations on cone-beam CT images

    International Nuclear Information System (INIS)

    Lambert, J.; Parker, J.; Gupta, S.; Hatton, J.; Tang, C.; Capp, A.; Denham, J.W.; Wright, P.

    2010-01-01

    Full text: If cone-beam CT images are to be used for dose calculations, then the images must be able to provide accurate electron density information. Twelve patients underwent twice weekly cone-beam CT scans in addition to the planning CT scan. A standardised 5-field treatment plan was applied to 169 of the CBCT images. Doses were calculated using the original electron density values in the CBCT and with bulk electron densities applied. Bone was assigned a density of 288 HU, and all other tissue was assigned to be water equivalent (0 HU). The doses were compared to the dose calculated on the original planning CT image. Using the original HU values in the cone-beam images, the average dose del i vered by the plans from all 12 patients was I. I % lower than the intended 200 cOy delivered on the original CT plans (standard devia tion 0.7%, maximum difference -2.93%). When bulk electron densities were applied to the cone-beam images, the average dose was 0.3% lower than the original CT plans (standard deviation 0.8%, maximum difference -2.22%). Compared to using the original HU values, applying bulk electron densities to the CBCT images improved the dose calculations by almost I %. Some variation due to natural changes in anatomy should be expected. The application of bulk elec tron densities to cone beam CT images has the potential to improve the accuracy of dose calculations due to inaccurate H U values. Acknowledgements This work was partially funded by Cancer Council NSW Grant Number RG 07-06.

  13. A calculational scheme for nonequilibrium quantum field system

    International Nuclear Information System (INIS)

    Yamanaka, Y.

    1991-01-01

    A new calculational scheme is presented for interacting nonequi-librium time dependent quantum field systems within the framework of thermo field dynamics (TFD), taking account of the fact that the thermal vacuum should go through many inequivalent state vector spaces. A para-meter parametrizing various state vector spaces has to be introduced and plays a role of new time-variable. Thus we have double-time TFD. The 2 requirements in this double-time TFD are imposed to establish a quasi-particle picture to get an attainable scheme of perturbative calculation : the existence of the spectral representation for the full propagator and the diagonalization of the quasi-particle Hamiltonian. The 1st condition turns out to amount to the existence of local-time tempera-ture. The 2nd condition leads to the master equation for the number density. This formalism is applied to high-energy heavy ion collision process. The very fundamental question is then how the thermodynamical properties such as heat and temperature appear in such an isolated system. This double-time TFD, suitable for isolated thermal systems of quantum fields, can handle the situation from the beginning of the process. (author). 24 refs.; 1 fig

  14. Calculations in perturbative string field theory

    International Nuclear Information System (INIS)

    Thorn, C.B.

    1987-01-01

    The author discusses methods for evaluating the Feynman diagrams of string field theory, with particular emphasis on Witten's version of open string field theory. It is explained in some detail how the rules states by Giddings and Martinec for relating a given diagram to a Polyakov path integral emerge from the Feynman rules

  15. Muon contact hyperfine field in metals: A DFT calculation

    Science.gov (United States)

    Onuorah, Ifeanyi John; Bonfà, Pietro; De Renzi, Roberto

    2018-05-01

    In positive muon spin rotation and relaxation spectroscopy it is becoming customary to take advantage of density functional theory (DFT) based computational methods to aid the experimental data analysis. DFT-aided muon site determination is especially useful for measurements performed in magnetic materials, where large contact hyperfine interactions may arise. Here we present a systematic analysis of the accuracy of the ab initio estimation of muon's hyperfine contact field on elemental transition metals, performing state-of-the-art spin-polarized plane-wave DFT and using the projector-augmented pseudopotential approach, which allows one to include the core state effects due to the spin ordering. We further validate this method in not-so-simple, noncentrosymmetric metallic compounds, presently of topical interest for their spiral magnetic structure giving rise to skyrmion phases, such as MnSi and MnGe. The calculated hyperfine fields agree with experimental values in all cases, provided the spontaneous spin magnetization of the metal is well reproduced within the approach. To overcome the known limits of the conventional mean-field approximation of DFT on itinerant magnets, we adopt the so-called reduced Stoner theory [L. Ortenzi et al., Phys. Rev. B 86, 064437 (2012), 10.1103/PhysRevB.86.064437]. We establish the accuracy of the estimated muon contact field in metallic compounds with DFT and our results show improved agreement with experiments compared to those of earlier publications.

  16. Discontinuities of Green functions in field theory at finite temperature and density

    International Nuclear Information System (INIS)

    Kobes, R.L.; Semenoff, G.W.

    1985-01-01

    We derive systematic rules for calculating the imaginary parts of Minkowski space Green functions in quantum field theory at finite temperature and density. Self-energy corrections are used as an example of the application of these rules. (orig.)

  17. Propulsion Physics Under the Changing Density Field Model

    Science.gov (United States)

    Robertson, Glen A.

    2011-01-01

    To grow as a space faring race, future spaceflight systems will requires new propulsion physics. Specifically a propulsion physics model that does not require mass ejection without limiting the high thrust necessary to accelerate within or beyond our solar system and return within a normal work period or lifetime. In 2004 Khoury and Weltman produced a density dependent cosmology theory they called Chameleon Cosmology, as at its nature, it is hidden within known physics. This theory represents a scalar field within and about an object, even in the vacuum. Whereby, these scalar fields can be viewed as vacuum energy fields with definable densities that permeate all matter; having implications to dark matter/energy with universe acceleration properties; implying a new force mechanism for propulsion physics. Using Chameleon Cosmology, the author has developed a new propulsion physics model, called the Changing Density Field (CDF) Model. This model relates to density changes in these density fields, where the density field density changes are related to the acceleration of matter within an object. These density changes in turn change how an object couples to the surrounding density fields. Whereby, thrust is achieved by causing a differential in the coupling to these density fields about an object. Since the model indicates that the density of the density field in an object can be changed by internal mass acceleration, even without exhausting mass, the CDF model implies a new propellant-less propulsion physics model

  18. Vertical field and equilibrium calculation in ETE

    International Nuclear Information System (INIS)

    Montes, Antonio; Shibata, Carlos Shinya.

    1996-01-01

    The free-boundary MHD equilibrium code HEQ is used to study the plasma behaviour in the tokamak ETE, with optimized compensations coils and vertical field coils. The changes on the equilibrium parameters for different plasma current values are also investigated. (author). 5 refs., 4 figs., 2 tabs

  19. Antioxidant Properties of Kynurenines: Density Functional Theory Calculations

    Science.gov (United States)

    2016-01-01

    Kynurenines, the main products of tryptophan catabolism, possess both prooxidant and anioxidant effects. Having multiple neuroactive properties, kynurenines are implicated in the development of neurological and cognitive disorders, such as Alzheimer's, Parkinson's, and Huntington's diseases. Autoxidation of 3-hydroxykynurenine (3HOK) and its derivatives, 3-hydroxyanthranilic acid (3HAA) and xanthommatin (XAN), leads to the hyperproduction of reactive oxygen species (ROS) which damage cell structures. At the same time, 3HOK and 3HAA have been shown to be powerful ROS scavengers. Their ability to quench free radicals is believed to result from the presence of the aromatic hydroxyl group which is able to easily abstract an electron and H-atom. In this study, the redox properties for kynurenines and several natural and synthetic antioxidants have been calculated at different levels of density functional theory in the gas phase and water solution. Hydroxyl bond dissociation enthalpy (BDE) and ionization potential (IP) for 3HOK and 3HAA appear to be lower than for xanthurenic acid (XAA), several phenolic antioxidants, and ascorbic acid. BDE and IP for the compounds with aromatic hydroxyl group are lower than for their precursors without hydroxyl group. The reaction rate for H donation to *O-atom of phenoxyl radical (Ph-O*) and methyl peroxy radical (Met-OO*) decreases in the following rankings: 3HOK ~ 3HAA > XAAOXO > XAAENOL. The enthalpy absolute value for Met-OO* addition to the aromatic ring of the antioxidant radical increases in the following rankings: 3HAA* < 3HOK* < XAAOXO* < XAAENOL*. Thus, the high free radical scavenging activity of 3HAA and 3HOK can be explained by the easiness of H-atom abstraction and transfer to O-atom of the free radical, rather than by Met-OO* addition to the kynurenine radical. PMID:27861556

  20. Pretest Calculations of Temperature Changes for Field Thermal Conductivity Tests

    International Nuclear Information System (INIS)

    N.S. Brodsky

    2002-01-01

    A large volume fraction of the potential monitored geologic repository at Yucca Mountain may reside in the Tptpll (Tertiary, Paintbrush Group, Topopah Spring Tuff, crystal poor, lower lithophysal) lithostratigraphic unit. This unit is characterized by voids, or lithophysae, which range in size from centimeters to meters. A series of thermal conductivity field tests are planned in the Enhanced Characterization of the Repository Block (ECRB) Cross Drift. The objective of the pretest calculation described in this document is to predict changes in temperatures in the surrounding rock for these tests for a given heater power and a set of thermal transport properties. The calculation can be extended, as described in this document, to obtain thermal conductivity, thermal capacitance (density x heat capacity, J · m -3 · K -1 ), and thermal diffusivity from the field data. The work has been conducted under the ''Technical Work Plan For: Testing and Monitoring'' (BSC 2001). One of the outcomes of this analysis is to determine the initial output of the heater. This heater output must be sufficiently high that it will provide results in a reasonably short period of time (within several weeks or a month) and be sufficiently high that the heat increase is detectable by the instruments employed in the test. The test will be conducted in stages and heater output will be step increased as the test progresses. If the initial temperature is set too high, the experiment will not have as many steps and thus fewer thermal conductivity data points will result

  1. Some approximate calculations in SU2 lattice mean field theory

    International Nuclear Information System (INIS)

    Hari Dass, N.D.; Lauwers, P.G.

    1981-12-01

    Approximate calculations are performed for small Wilson loops of SU 2 lattice gauge theory in mean field approximation. Reasonable agreement is found with Monte Carlo data. Ways of improving these calculations are discussed. (Auth.)

  2. Analyzed method for calculating the distribution of electrostatic field

    International Nuclear Information System (INIS)

    Lai, W.

    1981-01-01

    An analyzed method for calculating the distribution of electrostatic field under any given axial gradient in tandem accelerators is described. This method possesses satisfactory accuracy compared with the results of numerical calculation

  3. Calculation of magnetic fields for engineering devices

    International Nuclear Information System (INIS)

    Colonias, J.S.

    1976-06-01

    The methodology of magnet technology and its application to various engineering devices are discussed. Magnet technology has experienced a rigid growth in the past few years as a result of the advances made in superconductivity, numerical methods and computational techniques. Included are discussions on: (1) mathematical models for solving magnetic field problems; (2) the applicability, usefulness, and limitations of computer programs that utilize these models; (3) examples of application in various engineering disciplines; and (4) areas where further contributions are needed

  4. Investigation and Calculation of Magnetic Field in Tubular Linear Reluctance Motor Using FEM

    Directory of Open Access Journals (Sweden)

    MOSALLANEJAD, A.

    2010-11-01

    Full Text Available In this paper the magnetic flux density of tubular linear reluctance motor (TLRM in open type magnetic circuit is studied. Also, all magnetic flux density calculation methods in winding of tubular linear reluctance motor are described. The effect of structure parameters on magnetic flux density is also discussed. Electromagnetic finite-element analysis is used for simulation of magnetic field, and simulation results of the magnetic field analysis with DC voltage excitation are compared with results obtained from calculation methods. The comparison yields a good agreement.

  5. Numerical challenges of short range wake field calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lau, Thomas; Gjonaj, Erion; Weiland, Thomas [Technische Universitaet Darmstadt (Germany). Institut fuer Theorie Elektromagnetischer Felder (TEMF)

    2011-07-01

    For present and future accelerator projects with ultra short bunches the accurate and reliable calculation of short range wake fields is an important issue. However, the numerical calculation of short range wake fields is a numerical challenging task. The presentation gives an overview over the numerical challenges and techniques for short range wake field calculations. Finally, some simulation results obtained by the program PBCI developed at the TU Darmstadt are presented.

  6. Massively parallel self-consistent-field calculations

    International Nuclear Information System (INIS)

    Tilson, J.L.

    1994-01-01

    The advent of supercomputers with many computational nodes each with its own independent memory makes possible extremely fast computations. The author's work, as part of the US High Performance Computing and Communications Program (HPCCP), is focused on the development of electronic structure techniques for the solution of Grand Challenge-size molecules containing hundreds of atoms. Their efforts have resulted in a fully scalable Direct-SCF program that is portable and efficient. This code, named NWCHEM, is built around a distributed-data model. This distributed data is managed by a software package called Global Arrays developed within the HPCCP. They present performance results for Direct-SCF calculations of interest to the consortium

  7. External field as the functional of inhomogeneous density and the density matrix functional approach

    NARCIS (Netherlands)

    Bobrov, V.B.; Trigger, S.A.; Vlasov, Y.P.

    2012-01-01

    Based on the Hohenberg-Kohn lemma and the hypotheses of the density functional existence for the external-field potential, it is shown that the strict result of the density functional theory is the equation of the external-field potential as the density functional. This result leads to the

  8. Efficient Calculation of Near Fields in the FDTD Method

    DEFF Research Database (Denmark)

    Franek, Ondrej

    2011-01-01

    When calculating frequency-domain near fields by the FDTD method, almost 50 % reduction in memory and CPU operations can be achieved if only E-fields are stored during the main time-stepping loop and H-fields computed later. An improved method of obtaining the H-fields from Faraday's Law is prese...

  9. Density functional theory calculations of charge transport properties ...

    Indian Academy of Sciences (India)

    ZIRAN CHEN

    2017-08-04

    Aug 4, 2017 ... properties of 'plate-like' coronene topological structures ... Keywords. Organic semiconductors; density functional theory; charge carrier mobility; ambipolar transport; ..... nology Department of Sichuan Province (Grant Number.

  10. Density Functional Calculations of Solid State Heats of Formation

    National Research Council Canada - National Science Library

    Politzer, Peter

    1999-01-01

    It is now feasible to compute quite accurate gas phase heats of formation for relatively small molecules by means of ab initio or density functional techniques and one of several possible approaches...

  11. Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.

    Science.gov (United States)

    Horn, Paul R; Head-Gordon, Martin

    2016-02-28

    In energy decomposition analysis (EDA) of intermolecular interactions calculated via density functional theory, the initial supersystem wavefunction defines the so-called "frozen energy" including contributions such as permanent electrostatics, steric repulsions, and dispersion. This work explores the consequences of the choices that must be made to define the frozen energy. The critical choice is whether the energy should be minimized subject to the constraint of fixed density. Numerical results for Ne2, (H2O)2, BH3-NH3, and ethane dissociation show that there can be a large energy lowering associated with constant density orbital relaxation. By far the most important contribution is constant density inter-fragment relaxation, corresponding to charge transfer (CT). This is unwanted in an EDA that attempts to separate CT effects, but it may be useful in other contexts such as force field development. An algorithm is presented for minimizing single determinant energies at constant density both with and without CT by employing a penalty function that approximately enforces the density constraint.

  12. Calculation of the flux density of gamma rays above the surface of Venus and the Earth

    International Nuclear Information System (INIS)

    Surkov, Yu.A.; Manvelyan, O.S.

    1987-01-01

    In this article the authors present the results of calculating the flux density of unscattered gamma rays as a function of height above the surfaces of Venus and the Earth. At each height they calculate the areas which will collect a certain fraction of the gamma rays. The authors calculate the spectra of scattered gamma rays, as well as their integrated fluxes at various heights above the surface of Venus. They consider how the atmosphere will affect the recording of gamma rays. Their results enable them to evaluate the optimal conditions for measuring the gamma-ray fields above the surfaces of Venus and the Earth and to determine the area of the planet which can be investigated in this way. These results are also necessary if they are to determine the elemental composition of the rock from the characteristic recorded spectrum of gamma radiation

  13. Nonperturbative calculation of symmetry breaking in quantum field theory

    OpenAIRE

    Bender, Carl M.; Milton, Kimball A.

    1996-01-01

    A new version of the delta expansion is presented, which, unlike the conventional delta expansion, can be used to do nonperturbative calculations in a self-interacting scalar quantum field theory having broken symmetry. We calculate the expectation value of the scalar field to first order in delta, where delta is a measure of the degree of nonlinearity in the interaction term.

  14. Calculation of the local optical density of states in absorbing and gain media

    International Nuclear Information System (INIS)

    Di Stefano, O; Fina, N; Savasta, S; Girlanda, R; Pieruccini, M

    2010-01-01

    The local optical density of states plays a key role in a wide range of phenomena. Near to structures displaying optical absorption or gain, the definition of the photonic local density of states needs to be revised. In this case two operative different definitions can be adopted to characterize photonic structures. The first (ρ A (r, ω)) describes the light intensity at a point r when the material system is illuminated isotropically and corresponds to what can be measured by a near-field microscope. The second (ρ B (r, ω)) gives a measure of vacuum fluctuations and coincides with ρ A (r, ω) in systems with real susceptibility. Scattering calculations in the presence of dielectric and metallic nanostructures show that these two definitions can give rather different results, the difference being proportional to the thermal emission power of the photonic structure. We present a detailed derivation of this result and numerical calculations for nanostructures displaying optical gain. In the presence of amplifying media, ρ B (r, ω) displays regions with negative photon densities, thus failing in describing a power signal. In contrast, ρ A (r, ω), positive definite, properly describes the near-field optical properties of these structures.

  15. Basic concepts of Density Functional Theory: Electronic structure calculation

    International Nuclear Information System (INIS)

    Sharma, B. Indrajit

    2016-01-01

    We are looking for a material which possesses the required properties as demanded for technological applications. For this we have to repeat the preparation of the appropriate materials and its characterizations. So, before proceeding to experiments, one can study on computer generated structure and predict the properties of the desired material. To do this, a concept of Density Functional Theory comes out. (paper)

  16. Self-consistent field variational cellular method as applied to the band structure calculation of sodium

    International Nuclear Information System (INIS)

    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

  17. Origin of the 20-electron structure of Mg3 MnH7 : Density functional calculations

    Science.gov (United States)

    Gupta, M.; Singh, D. J.; Gupta, R.

    2005-03-01

    The electronic structure and stability of the 20-electron complex hydride, Mg3MnH7 is studied using density functional calculations. The heat of formation is larger in magnitude than that of MgH2 . The deviation from the 18-electron rule is explained by the predominantly ionic character of the band structure and a large crystal-field splitting of the Mn d bands. In particular, each H provides one deep band accomodating two electrons, while the Mn t2g bands hold an additional six electrons per formula unit.

  18. Oriented collision between 15B and 12C studied within Glauber model using microscopically calculated densities

    International Nuclear Information System (INIS)

    Singh, Vishal; Modi, Swati; Arumugam, P.

    2017-01-01

    Recent advancements in accelerator technology and polarized beams have created opportunities to study oriented collisions of deformed targets. We extend the Glauber model to calculate the interaction cross section for a spherical projectile and a deformed target at different orientation angles of the target. It has been found that the observed reaction cross sections of various systems at high energies can be reproduced with this model. We have used the relativistic mean field (RMF) theory to find the density distribution of nucleons in the projectile and target which are utilised in the Glauber model. We present the variation of interaction cross section of target and projectile with the orientation of deformed target

  19. Calculation of the quadrupole-lense fringing field

    International Nuclear Information System (INIS)

    Arzumanov, A.A.

    1978-01-01

    With the aim of decreasing the scattering field effect at electrode edge or quadrupole lens poles with conformal transformations the scattering fields of electric quadrupole lens, two-electrode lens with the electrodes in a hyperbola form, as well as magnetic lens with hyperbolic poles are calculated. For the two-electrode system with kappa=0.1 (kappa - is coefficient, characterizing the rate of field intensity change in the lens) field distortion equals 1.8%. The comparison of experimental data with the calculation data has shown that with a rather high accuracy the scattering field effect in electric and magnetic lenses with hyperbolic poles may be taken into account

  20. Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory

    DEFF Research Database (Denmark)

    Sharma, S.; Pittalis, S.; Kurth, S.

    2007-01-01

    The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero external magnetic field. We find that for magnetic (Fe, Co......, and Ni) and nonmagnetic (Si and Ge) solids, the exact-exchange current-spin-density functional approach does not significantly improve the accuracy of the corresponding spin-density functional results....

  1. Quark number density and susceptibility calculation under one loop ...

    Indian Academy of Sciences (India)

    S Somorendro Singh

    2017-05-30

    May 30, 2017 ... other experimental facilities like FAIR at Darmstadt and ... can provide information of QCD phase structure. To ... the mean-field potential through coupling value [9– .... The results are very consistent with the current results.

  2. Statistics of peaks in cosmological nonlinear density fields

    International Nuclear Information System (INIS)

    Suginohara, Tatsushi; Suto, Yasushi.

    1990-06-01

    Distribution of the high-density peaks in the universe is examined using N-body simulations. Nonlinear evolution of the underlying density field significantly changes the statistical properties of the peaks, compared with the analytic results valid for the random Gaussian field. In particular, the abundances and correlations of the initial density peaks are discussed in the context of biased galaxy formation theory. (author)

  3. Quantum chemical calculations of using density functional theory ...

    Indian Academy of Sciences (India)

    K RACKESH JAWAHER

    2018-02-15

    Feb 15, 2018 ... Quantum chemical calculations have been employed to study the molecular effects produced by. Cr2O3/SnO2 optimised structure. ... are exploited in solar cells [2], high-capacity lithium– storage [3], solid-state chemical ..... bond distance of metal–oxygen is positively (0.5 Е) deviated to oxygen–oxygen ...

  4. Study on high density multi-scale calculation technique

    International Nuclear Information System (INIS)

    Sekiguchi, S.; Tanaka, Y.; Nakada, H.; Nishikawa, T.; Yamamoto, N.; Yokokawa, M.

    2004-01-01

    To understand degradation of nuclear materials under irradiation, it is essential to know as much about each phenomenon observed from multi-scale points of view; they are micro-scale in atomic-level, macro-level in structural scale and intermediate level. In this study for application to meso-scale materials (100A ∼ 2μm), computer technology approaching from micro- and macro-scales was developed including modeling and computer application using computational science and technology method. And environmental condition of grid technology for multi-scale calculation was prepared. The software and MD (molecular dynamics) stencil for verifying the multi-scale calculation were improved and their movement was confirmed. (A. Hishinuma)

  5. Optical forces, torques, and force densities calculated at a microscopic level using a self-consistent hydrodynamics method

    Science.gov (United States)

    Ding, Kun; Chan, C. T.

    2018-04-01

    The calculation of optical force density distribution inside a material is challenging at the nanoscale, where quantum and nonlocal effects emerge and macroscopic parameters such as permittivity become ill-defined. We demonstrate that the microscopic optical force density of nanoplasmonic systems can be defined and calculated using the microscopic fields generated using a self-consistent hydrodynamics model that includes quantum, nonlocal, and retardation effects. We demonstrate this technique by calculating the microscopic optical force density distributions and the optical binding force induced by external light on nanoplasmonic dimers. This approach works even in the limit when the nanoparticles are close enough to each other so that electron tunneling occurs, a regime in which classical electromagnetic approach fails completely. We discover that an uneven distribution of optical force density can lead to a light-induced spinning torque acting on individual particles. The hydrodynamics method offers us an accurate and efficient approach to study optomechanical behavior for plasmonic systems at the nanoscale.

  6. Calculation of gamma-ray flux density above the Venus and Earth surfaces

    International Nuclear Information System (INIS)

    Surkov, Yu.A.; Manvelyan, O.S.

    1987-01-01

    Calculational results of dependence of flux density of nonscattered gamma-quanta on the height above the Venus and Earth planet surfaces are presented in the paper. Areas, where a certain part of gamma quanta is accumulated, are calaculted for each height. Spectra of scattered gamma quanta and their integral fluxes at different heights above the Venera planet surface are calculated. Effect of the atmosphere on gamma radiation recorded is considered. The results obtained allow to estimate optimal conditions for measuring gamma-fields above the Venus and Earth planet surfaces, to determine the area of the planet surface investigated. They are also necessary to determine the elementary composition of the rock according to the characteristic gamma radiation spectrum recorded

  7. Verification, validation, and field testing the USEPA National Stormwater Calculator

    Data.gov (United States)

    U.S. Environmental Protection Agency — We used this dataset to verify and validate functions in the USEPA National Stormwater Calculator, and then applied field data and commonly-available datasets to...

  8. Comparison of different dose calculation methods for irregular photon fields

    International Nuclear Information System (INIS)

    Zakaria, G.A.; Schuette, W.

    2000-01-01

    In this work, 4 calculation methods (Wrede method, Clarskon method of sector integration, beam-zone method of Quast and pencil-beam method of Ahnesjoe) are introduced to calculate point doses in different irregular photon fields. The calculations cover a typical mantle field, an inverted Y-field and different blocked fields for 4 and 10 MV photon energies. The results are compared to those of measurements in a water phantom. The Clarkson and the pencil-beam method have been proved to be the methods of equal standard in relation to accuracy. Both of these methods are being distinguished by minimum deviations and applied in our clinical routine work. The Wrede and beam-zone methods deliver useful results to central beam and yet provide larger deviations in calculating points beyond the central axis. (orig.) [de

  9. Self-interaction corrected density functional calculations of molecular Rydberg states

    International Nuclear Information System (INIS)

    Gudmundsdóttir, Hildur; Zhang, Yao; Weber, Peter M.; Jónsson, Hannes

    2013-01-01

    A method is presented for calculating the wave function and energy of Rydberg excited states of molecules. A good estimate of the Rydberg state orbital is obtained using ground state density functional theory including Perdew-Zunger self-interaction correction and an optimized effective potential. The total energy of the excited molecule is obtained using the Delta Self-Consistent Field method where an electron is removed from the highest occupied orbital and placed in the Rydberg orbital. Results are presented for the first few Rydberg states of NH 3 , H 2 O, H 2 CO, C 2 H 4 , and N(CH 3 ) 3 . The mean absolute error in the energy of the 33 molecular Rydberg states presented here is 0.18 eV. The orbitals are represented on a real space grid, avoiding the dependence on diffuse atomic basis sets. As in standard density functional theory calculations, the computational effort scales as NM 2 where N is the number of orbitals and M is the number of grid points included in the calculation. Due to the slow scaling of the computational effort with system size and the high level of parallelism in the real space grid approach, the method presented here makes it possible to estimate Rydberg electron binding energy in large molecules

  10. Field calculations. Part I: Choice of variables and methods

    International Nuclear Information System (INIS)

    Turner, L.R.

    1981-01-01

    Magnetostatic calculations can involve (in order of increasing complexity) conductors only, material with constant or infinite permeability, or material with variable permeability. We consider here only the most general case, calculations involving ferritic material with variable permeability. Variables suitable for magnetostatic calculations are the magnetic field, the magnetic vector potential, and the magnetic scalar potential. For two-dimensional calculations the potentials, which each have only one component, have advantages over the field, which has two components. Because it is a single-valued variable, the vector potential is perhaps the best variable for two-dimensional calculations. In three dimensions, both the field and the vector potential have three components; the scalar potential, with only one component,provides a much smaller system of equations to be solved. However the scalar potential is not single-valued. To circumvent this problem, a calculation with two scalar potentials can be performed. The scalar potential whose source is the conductors can be calculated directly by the Biot-Savart law, and the scalar potential whose source is the magnetized material is single valued. However in some situations, the fields from the two potentials nearly cancel; and the numerical accuracy is lost. The 3-D magnetostatic program TOSCA employs a single total scalar potential; the program GFUN uses the magnetic field as its variable

  11. Calculation Of Multicenter Electric Field Integrals Over Slater Type Orbitals

    International Nuclear Information System (INIS)

    Zaim, N.

    2010-01-01

    Using the properties of complete orthonormal sets of Ψ α -exponential type orbitals (α1,0,-1,-2, ...) and the relations for overlap integrals, the calculations for the multicenter electric field integrals of Slater type orbitals are performed. The results of computer calculations are presented. The convergence of the series is tested by calculating concrete cases for the arbitrary values of quantum numbers, orbital parameters and internuclear distances.

  12. Challenging Density Functional Theory Calculations with Hemes and Porphyrins

    Science.gov (United States)

    de Visser, Sam P.; Stillman, Martin J.

    2016-01-01

    In this paper we review recent advances in computational chemistry and specifically focus on the chemical description of heme proteins and synthetic porphyrins that act as both mimics of natural processes and technological uses. These are challenging biochemical systems involved in electron transfer as well as biocatalysis processes. In recent years computational tools have improved considerably and now can reproduce experimental spectroscopic and reactivity studies within a reasonable error margin (several kcal·mol−1). This paper gives recent examples from our groups, where we investigated heme and synthetic metal-porphyrin systems. The four case studies highlight how computational modelling can correctly reproduce experimental product distributions, predicted reactivity trends and guide interpretation of electronic structures of complex systems. The case studies focus on the calculations of a variety of spectroscopic features of porphyrins and show how computational modelling gives important insight that explains the experimental spectra and can lead to the design of porphyrins with tuned properties. PMID:27070578

  13. Challenging Density Functional Theory Calculations with Hemes and Porphyrins

    Directory of Open Access Journals (Sweden)

    Sam P. de Visser

    2016-04-01

    Full Text Available In this paper we review recent advances in computational chemistry and specifically focus on the chemical description of heme proteins and synthetic porphyrins that act as both mimics of natural processes and technological uses. These are challenging biochemical systems involved in electron transfer as well as biocatalysis processes. In recent years computational tools have improved considerably and now can reproduce experimental spectroscopic and reactivity studies within a reasonable error margin (several kcal·mol−1. This paper gives recent examples from our groups, where we investigated heme and synthetic metal-porphyrin systems. The four case studies highlight how computational modelling can correctly reproduce experimental product distributions, predicted reactivity trends and guide interpretation of electronic structures of complex systems. The case studies focus on the calculations of a variety of spectroscopic features of porphyrins and show how computational modelling gives important insight that explains the experimental spectra and can lead to the design of porphyrins with tuned properties.

  14. Structures and Stability of Metal Amidoboranes (MAB): Density Functional Calculations

    International Nuclear Information System (INIS)

    Li Cailin; Wu Chaoling; Chen Yungui; Zhou Jingjing; Zheng Xin; Pang Lijuan; Deng Gang

    2010-01-01

    Molecule geometry structures, frequencies, and energetic stabilities of ammonia borane (AB, NH 3 BH 3 ) and metal amidoboranes (MAB, MNH 2 BH 3 ), formed by substituting H atom in AB with one of main group metal atoms, have been investigated by density-functional theory and optimized at the B3LYP levels with 6-311G++ (3df, 3pd) basic set. Their structural parameters and infrared spectrum characteristic peaks have been predicted, which should be the criterion of a successfully synthesized material. Several parameters such as binding energies, vibrational frequencies, and the energy gaps between the HOMO and the LUMO have been adopted to characterize and evaluate their structure stabilities. It is also found that the binding energies and HOMO-LUMO energy gaps of the MAB obviously change with the substitution of the atoms. MgAB has the lowest binding energy and is easier to decompose than any other substitutional structures under same conditions, while CaAB has the highest chemical activity. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  15. Antisites in III-V semiconductors: Density functional theory calculations

    KAUST Repository

    Chroneos, A.

    2014-07-14

    Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III=Al, Ga, and In and V=P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III V q) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V I I I q) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III V q defects dominate under III-rich conditions and V I I I q under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies. © 2014 AIP Publishing LLC.

  16. A method to describe inelastic gamma field distribution in neutron gamma density logging.

    Science.gov (United States)

    Zhang, Feng; Zhang, Quanying; Liu, Juntao; Wang, Xinguang; Wu, He; Jia, Wenbao; Ti, Yongzhou; Qiu, Fei; Zhang, Xiaoyang

    2017-11-01

    Pulsed neutron gamma density logging (NGD) is of great significance for radioprotection and density measurement in LWD, however, the current methods have difficulty in quantitative calculation and single factor analysis for the inelastic gamma field distribution. In order to clarify the NGD mechanism, a new method is developed to describe the inelastic gamma field distribution. Based on the fast-neutron scattering and gamma attenuation, the inelastic gamma field distribution is characterized by the inelastic scattering cross section, fast-neutron scattering free path, formation density and other parameters. And the contribution of formation parameters on the field distribution is quantitatively analyzed. The results shows the contribution of density attenuation is opposite to that of inelastic scattering cross section and fast-neutron scattering free path. And as the detector-spacing increases, the density attenuation gradually plays a dominant role in the gamma field distribution, which means large detector-spacing is more favorable for the density measurement. Besides, the relationship of density sensitivity and detector spacing was studied according to this gamma field distribution, therefore, the spacing of near and far gamma ray detector is determined. The research provides theoretical guidance for the tool parameter design and density determination of pulsed neutron gamma density logging technique. Copyright © 2017 Elsevier Ltd. All rights reserved.

  17. Calculation of emission from hydrogenic ions in super liquid density plasmas

    International Nuclear Information System (INIS)

    Bailey, D.S.; Valeo, E.J.

    1976-01-01

    Previous calculations of line emission were extended to higher density, lower temperature plasmas, typical of those expected in early ablative compression experiments. Emission from Ne-seeded fuel was analyzed in order to diagnose the density and temperature of the compressed core. The Stark/Doppler broadened emission profile is calculated for the H-like Ne resonance line. The observable lineshape is then obtained by time-averaging over expected density and temperature profiles and by including the effects of radiative transfer

  18. Calculation of an axisymmetric current coil field with the bounding contour integration method

    Energy Technology Data Exchange (ETDEWEB)

    Telegin, Alexander P.; Klevets, Nickolay I. E-mail: pmsolution@mail.ru

    2004-06-01

    Method for the economic and stable (in the sense of calculation errors) analysis of an induction of a magnetic field created with axisymmetric coils in arbitrary points of space, including points located inside a coil or on its border, is obtained. The basic idea of the method is to replace a current coil with continuous distribution of current density by magnetization distributed in the volume of the coil and creating the equivalent magnetic field. This allows to use field surface sources at calculation of the fields. Consequently, the range of integration is reduced resulting in reduction of calculation volume by an order in most cases. Besides, the calculation of improper integrals in internal points and on the border is completely excluded.

  19. Calculation of an axisymmetric current coil field with the bounding contour integration method

    International Nuclear Information System (INIS)

    Telegin, Alexander P.; Klevets, Nickolay I.

    2004-01-01

    Method for the economic and stable (in the sense of calculation errors) analysis of an induction of a magnetic field created with axisymmetric coils in arbitrary points of space, including points located inside a coil or on its border, is obtained. The basic idea of the method is to replace a current coil with continuous distribution of current density by magnetization distributed in the volume of the coil and creating the equivalent magnetic field. This allows to use field surface sources at calculation of the fields. Consequently, the range of integration is reduced resulting in reduction of calculation volume by an order in most cases. Besides, the calculation of improper integrals in internal points and on the border is completely excluded

  20. Fast Near-Field Calculation for Volume Integral Equations for Layered Media

    DEFF Research Database (Denmark)

    Kim, Oleksiy S.; Meincke, Peter; Breinbjerg, Olav

    2005-01-01

    . Afterwards, the scattered electric field can be easily computed at a regular rectangular grid on any horizontal plane us-ing a 2-dimensional FFT. This approach provides significant speedup in the near-field calculation in comparison to a straightforward numerical evaluation of the ra-diation integral since......An efficient technique based on the Fast Fourier Transform (FFT) for calculating near-field scattering by dielectric objects in layered media is presented. A higher or-der method of moments technique is employed to solve the volume integral equation for the unknown induced volume current density...

  1. Rocket measurements of electric fields, electron density and temperature during the three phases of auroral substorms

    International Nuclear Information System (INIS)

    Marklund, G.; Block, L.; Lindqvist, P.-A.

    1979-12-01

    On Jan. 27, 1979, three rocket payloads were launched from Kiruna, Sweden, into different phases of two successive auroral substorms. Among other experiments, the payloads carried the RIT double probe electric field experiments, providing electric field, electron density and temperature data, which are presented here. These are discussed in association with observations of particles, ionospheric drifts (STARE) and electric fields in the equatorial plane (GEOS). The motions of the auroral forms, as obtained from auroral pictures are compared with the E x B/B 2 drifts and the currents calculated from the rocket electric field and density measurements with the equivalent current system deduced from ground based magnetometer data (SMA). (Auth.)

  2. The calculation of electron density of the non-ideal argon plasma

    International Nuclear Information System (INIS)

    Jiang Ming; Cheng Xinlu; Yang Xiangdong

    2004-01-01

    By the screened hydrogenic model, the paper calculates the electron densities of shock-generated argon plasma with temperature T∼2.0 eV and density of plasma ρ∼0.01 g/cm 3 -0.49 g/cm 3 , and studies the influence on electron density caused by interparticle interaction at the different temperature and density of plasma. (author)

  3. Off disk-center potential field calculations using vector magnetograms

    Science.gov (United States)

    Venkatakrishnan, P.; Gary, G. Allen

    1989-01-01

    A potential field calculation for off disk-center vector magnetograms that uses all the three components of the measured field is investigated. There is neither any need for interpolation of grid points between the image plane and the heliographic plane nor for an extension or a truncation to a heliographic rectangle. Hence, the method provides the maximum information content from the photospheric field as well as the most consistent potential field independent of the viewing angle. The introduction of polarimetric noise produces a less tolerant extrapolation procedure than using the line-of-sight extrapolation, but the resultant standard deviation is still small enough for the practical utility of this method.

  4. Examples of 3-D field calculations using GFUN

    International Nuclear Information System (INIS)

    Lari, R.J.

    1981-01-01

    Magnets are described that were calculated using GFUN. A four-step procedure is used to calculate magnets using GFUN. First, the interactive TSO system is used to draw the geometry of the magnet on a Tektronix 4012 graphic display unit. When the geometry is correct, it is stored on a disc file that is shared by the batch computers 3033 and 195. A file JCL and data can be created on TSO and submitted to the batch computers to calculate the magnetization of the steel tetrahedron elements. The results of this approx. 1 hour batch job are stored on disc. In the same job, or in a separate one, the fields can be calculated at desired points and stored on a shared disc. The fourth step is to plot these fields interactively in TSO

  5. Density-functional theory for internal magnetic fields

    Science.gov (United States)

    Tellgren, Erik I.

    2018-01-01

    A density-functional theory is developed based on the Maxwell-Schrödinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and the total magnetic field, which can equivalently be represented as a physical current density. Hence, the theory can be regarded as a physical current density-functional theory and an alternative to the paramagnetic current density-functional theory due to Vignale and Rasolt. The energy functional has strong enough convexity properties to allow a formulation that generalizes Lieb's convex analysis formulation of standard density-functional theory. Several variational principles as well as a Hohenberg-Kohn-like mapping between potentials and ground-state densities follow from the underlying convex structure. Moreover, the energy functional can be regarded as the result of a standard approximation technique (Moreau-Yosida regularization) applied to the conventional Schrödinger ground-state energy, which imposes limits on the maximum curvature of the energy (with respect to the magnetic field) and enables construction of a (Fréchet) differentiable universal density functional.

  6. Small-mammal density estimation: A field comparison of grid-based vs. web-based density estimators

    Science.gov (United States)

    Parmenter, R.R.; Yates, Terry L.; Anderson, D.R.; Burnham, K.P.; Dunnum, J.L.; Franklin, A.B.; Friggens, M.T.; Lubow, B.C.; Miller, M.; Olson, G.S.; Parmenter, Cheryl A.; Pollard, J.; Rexstad, E.; Shenk, T.M.; Stanley, T.R.; White, Gary C.

    2003-01-01

    Statistical models for estimating absolute densities of field populations of animals have been widely used over the last century in both scientific studies and wildlife management programs. To date, two general classes of density estimation models have been developed: models that use data sets from capture–recapture or removal sampling techniques (often derived from trapping grids) from which separate estimates of population size (NÌ‚) and effective sampling area (AÌ‚) are used to calculate density (DÌ‚ = NÌ‚/AÌ‚); and models applicable to sampling regimes using distance-sampling theory (typically transect lines or trapping webs) to estimate detection functions and densities directly from the distance data. However, few studies have evaluated these respective models for accuracy, precision, and bias on known field populations, and no studies have been conducted that compare the two approaches under controlled field conditions. In this study, we evaluated both classes of density estimators on known densities of enclosed rodent populations. Test data sets (n = 11) were developed using nine rodent species from capture–recapture live-trapping on both trapping grids and trapping webs in four replicate 4.2-ha enclosures on the Sevilleta National Wildlife Refuge in central New Mexico, USA. Additional “saturation” trapping efforts resulted in an enumeration of the rodent populations in each enclosure, allowing the computation of true densities. Density estimates (DÌ‚) were calculated using program CAPTURE for the grid data sets and program DISTANCE for the web data sets, and these results were compared to the known true densities (D) to evaluate each model's relative mean square error, accuracy, precision, and bias. In addition, we evaluated a variety of approaches to each data set's analysis by having a group of independent expert analysts calculate their best density estimates without a priori knowledge of the true densities; this

  7. Calculation of accelerating electric fields in the CO2 injector

    International Nuclear Information System (INIS)

    Baron, E.

    1999-01-01

    The accelerating structure in the injecting cyclotron for O.A.E. can be divided, if one takes the inflector exit as departure point, into the following two regions: 1. the relatively complex central zone comprising three accelerating gaps which is flanked by vertical pillars destined to increase the transit time factor and, at the same time, to reduce the influence of electric field vertical components; 2. the so-called 'large radius' subsequent zone where the gaps are no longer radially delimited. To study the behavior of the individual trajectories in these fields, the equations of motion must be integrated step by step (for instance by Runge-Kutta method) what implies the knowledge of field (or at least of potential) in every point. This is the method for the calculation of potential contour maps which is presented here; the potentials are static, and a sinusoidal time variation is subsequently applied to perform dynamical calculations. The paper has the following sections: 1. Introduction; 2. Potential and large radius field components; 2.1. Calculation of median plane potential; 2.2. Calculation of the off-median-plane potential and field; 3. Potential in the central region; 4. Further Developments

  8. Atom probe tomography simulations and density functional theory calculations of bonding energies in Cu3Au

    KAUST Repository

    Boll, Torben

    2012-10-01

    In this article the Cu-Au binding energy in Cu3Au is determined by comparing experimental atom probe tomography (APT) results to simulations. The resulting bonding energy is supported by density functional theory calculations. The APT simulations are based on the Müller-Schottky equation, which is modified to include different atomic neighborhoods and their characteristic bonds. The local environment is considered up to the fifth next nearest neighbors. To compare the experimental with simulated APT data, the AtomVicinity algorithm, which provides statistical information about the positions of the neighboring atoms, is applied. The quality of this information is influenced by the field evaporation behavior of the different species, which is connected to the bonding energies. © Microscopy Society of America 2012.

  9. Microscopic calculation of level densities: the shell model Monte Carlo approach

    International Nuclear Information System (INIS)

    Alhassid, Yoram

    2012-01-01

    The shell model Monte Carlo (SMMC) approach provides a powerful technique for the microscopic calculation of level densities in model spaces that are many orders of magnitude larger than those that can be treated by conventional methods. We discuss a number of developments: (i) Spin distribution. We used a spin projection method to calculate the exact spin distribution of energy levels as a function of excitation energy. In even-even nuclei we find an odd-even staggering effect (in spin). Our results were confirmed in recent analysis of experimental data. (ii) Heavy nuclei. The SMMC approach was extended to heavy nuclei. We have studied the crossover between vibrational and rotational collectivity in families of samarium and neodymium isotopes in model spaces of dimension approx. 10 29 . We find good agreement with experimental results for both state densities and 2 > (where J is the total spin). (iii) Collective enhancement factors. We have calculated microscopically the vibrational and rotational enhancement factors of level densities versus excitation energy. We find that the decay of these enhancement factors in heavy nuclei is correlated with the pairing and shape phase transitions. (iv) Odd-even and odd-odd nuclei. The projection on an odd number of particles leads to a sign problem in SMMC. We discuss a novel method to calculate state densities in odd-even and odd-odd nuclei despite the sign problem. (v) State densities versus level densities. The SMMC approach has been used extensively to calculate state densities. However, experiments often measure level densities (where levels are counted without including their spin degeneracies.) A spin projection method enables us to also calculate level densities in SMMC. We have calculated the SMMC level density of 162 Dy and found it to agree well with experiments

  10. Calculation of the Magnetic Fields of the Electric Power Line

    Directory of Open Access Journals (Sweden)

    Patsiuk V.

    2016-12-01

    Full Text Available The task of calculation of per unit length parameters of multi-conductor electrical overhead transmission lines has been treated in the paper. The calculation of distribution of electric and magnetic fields has been performed by means of the finite volume method for entire span of the line. The theoretical justification of the method for calculation the parameters of electromagnetic field taking into account the change of the vector of magnetic potential along the line has been given. The problems of electrostatic and magnetostatic for a single electric conductor and unlimited long conductor with current have been solved. For the inner and total inductivities of a single conductor under the current have been obtained relationships and drawn dependences. Dependence between the speeds of light and of electromagnetic wave’s propagation has been presented. Based on the characteristics of distribution of electric and magnetic fields of multi-conductor lines has been provided the method of calculation of the matrix of own and mutual capacitances and inductivities the calculated values of per unit length parameters of compact 110 kV electric line which is in concordance with one of basic physical constant – the speed of light.

  11. Calculating Casimir energies in renormalizable quantum field theory

    International Nuclear Information System (INIS)

    Milton, Kimball A.

    2003-01-01

    Quantum vacuum energy has been known to have observable consequences since 1948 when Casimir calculated the force of attraction between parallel uncharged plates, a phenomenon confirmed experimentally with ever increasing precision. Casimir himself suggested that a similar attractive self-stress existed for a conducting spherical shell, but Boyer obtained a repulsive stress. Other geometries and higher dimensions have been considered over the years. Local effects, and divergences associated with surfaces and edges were studied by several authors. Quite recently, Graham et al. have reexamined such calculations, using conventional techniques of perturbative quantum field theory to remove divergences, and have suggested that previous self-stress results may be suspect. Here we show that the examples considered in their work are misleading; in particular, it is well known that in two space dimensions a circular boundary has a divergence in the Casimir energy for massless fields, while for general spatial dimension D not equal to an even integer the corresponding Casimir energy arising from massless fields interior and exterior to a hyperspherical shell is finite. It has also long been recognized that the Casimir energy for massive fields is divergent for curved boundaries. These conclusions are reinforced by a calculation of the relevant leading Feynman diagram in D and in three dimensions. There is therefore no doubt of the validity of the conventional finite Casimir calculations

  12. Advances in computational methods for Quantum Field Theory calculations

    NARCIS (Netherlands)

    Ruijl, B.J.G.

    2017-01-01

    In this work we describe three methods to improve the performance of Quantum Field Theory calculations. First, we simplify large expressions to speed up numerical integrations. Second, we design Forcer, a program for the reduction of four-loop massless propagator integrals. Third, we extend the R*

  13. Quantization of fermions in external soliton fields and index calculation

    International Nuclear Information System (INIS)

    Grosse, H.

    1986-01-01

    We review recent results on the quantization of fermions in external fields, discuss equivalent and inequivalent representations of the canonical anticommutation relations, indicate how the requirement of implementability of gauge transformations leads to quantization conditions, determine the algebra of charges, identify the Schwinger term and remark finally how one may calculate a ground state charge. (Author)

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

    International Nuclear Information System (INIS)

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

    1980-01-01

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

  15. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations.

    Science.gov (United States)

    Lutnaes, Ola B; Teale, Andrew M; Helgaker, Trygve; Tozer, David J; Ruud, Kenneth; Gauss, Jürgen

    2009-10-14

    An accurate set of benchmark rotational g tensors and magnetizabilities are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster single-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the results obtained is established for the rotational g tensors by careful comparison with experimental data, taking into account zero-point vibrational corrections. After an analysis of the basis sets employed, extrapolation techniques are used to provide estimates of the basis-set-limit quantities, thereby establishing an accurate benchmark data set. The utility of the data set is demonstrated by examining a wide variety of density functionals for the calculation of these properties. None of the density-functional methods are competitive with the CCSD or CCSD(T) methods. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of density-functional calculations constrained to give the same electronic density. The importance of current dependence in exchange-correlation functionals is discussed in light of this comparison.

  16. Electric field calculations in brain stimulation based on finite elements

    DEFF Research Database (Denmark)

    Windhoff, Mirko; Opitz, Alexander; Thielscher, Axel

    2013-01-01

    The need for realistic electric field calculations in human noninvasive brain stimulation is undisputed to more accurately determine the affected brain areas. However, using numerical techniques such as the finite element method (FEM) is methodologically complex, starting with the creation...... of accurate head models to the integration of the models in the numerical calculations. These problems substantially limit a more widespread application of numerical methods in brain stimulation up to now. We introduce an optimized processing pipeline allowing for the automatic generation of individualized...... the successful usage of the pipeline in six subjects, including field calculations for transcranial magnetic stimulation and transcranial direct current stimulation. The quality of the head volume meshes is validated both in terms of capturing the underlying anatomy and of the well-shapedness of the mesh...

  17. Atom probe tomography simulations and density functional theory calculations of bonding energies in Cu3Au

    KAUST Repository

    Boll, Torben; Zhu, Zhiyong; Al-Kassab, Talaat; Schwingenschlö gl, Udo

    2012-01-01

    In this article the Cu-Au binding energy in Cu3Au is determined by comparing experimental atom probe tomography (APT) results to simulations. The resulting bonding energy is supported by density functional theory calculations. The APT simulations

  18. Accuracy of the calculations of the ionization-state densities in a steady-state plasma

    International Nuclear Information System (INIS)

    Salzmann, D.

    1980-01-01

    A quantitative definition is given to the accuracy of the computation of the partial densities of the ionization states in a steady-state plasma when there is an inaccuracy in the rate coefficients used in the rate equation. It is found that the partial density of the most abundant ion species is almost independent of the exact form of the rate coefficients, but large errors may occur for the rare species. The effect of the variation of the total ion density on the partial densities is also calculated. For low-ion densities the partial ionization-state densities grow proportionally to the change of the total density, but at high densities there is an alteration of the charge-state distribution as well

  19. Magnetic field calculation of the Na-4 muon spectrometer

    International Nuclear Information System (INIS)

    Cvach, J.; Il'yushchenko, V.I.; Savin, I.A.; Vorozhtsov, S.B.

    1980-01-01

    A NA-4 muon spectrometer is described. Preliminary results of calculating a magnetic field in a toroidal magnetic detector are given. The spectrometer includes 10 similar supermodules each of which consists of 32 iron discs with 275 cm outer diameter magnetized up to saturation. Each module is an independent detector. The POISSON program is used for calculating magnetic field distribution in a toroidal spectrometer magnet. The results obtained show that a magnetic field of iron is a toroidal one and drops approximately according to the logarithmic law from 21.1 kGs on an inner magnet rig to 17.7 kGs on an outer. Magnet support gives approximately 2 % error

  20. An iterative reconstruction of cosmological initial density fields

    Science.gov (United States)

    Hada, Ryuichiro; Eisenstein, Daniel J.

    2018-05-01

    We present an iterative method to reconstruct the linear-theory initial conditions from the late-time cosmological matter density field, with the intent of improving the recovery of the cosmic distance scale from the baryon acoustic oscillations (BAOs). We present tests using the dark matter density field in both real and redshift space generated from an N-body simulation. In redshift space at z = 0.5, we find that the reconstructed displacement field using our iterative method are more than 80% correlated with the true displacement field of the dark matter particles on scales k < 0.10h Mpc-1. Furthermore, we show that the two-point correlation function of our reconstructed density field matches that of the initial density field substantially better, especially on small scales (<40h-1 Mpc). Our redshift-space results are improved if we use an anisotropic smoothing so as to account for the reduced small-scale information along the line of sight in redshift space.

  1. Calculation of the level density parameter using semi-classical approach

    International Nuclear Information System (INIS)

    Canbula, B.; Babacan, H.

    2011-01-01

    The level density parameters (level density parameter a and energy shift δ) for back-shifted Fermi gas model have been determined for 1136 nuclei for which complete level scheme is available. Level density parameter is calculated by using the semi-classical single particle level density, which can be obtained analytically through spherical harmonic oscillator potential. This method also enables us to analyze the Coulomb potential's effect on the level density parameter. The dependence of this parameter on energy has been also investigated. Another parameter, δ, is determined by fitting of the experimental level scheme and the average resonance spacings for 289 nuclei. Only level scheme is used for optimization procedure for remaining 847 nuclei. Level densities for some nuclei have been calculated by using these parameter values. Obtained results have been compared with the experimental level scheme and the resonance spacing data.

  2. Full charge-density calculation of the surface energy of metals

    DEFF Research Database (Denmark)

    Vitos, Levente; Kollár, J..; Skriver, Hans Lomholt

    1994-01-01

    of a spherically symmetrized charge density, while the Coulomb and exchange-correlation contributions are calculated by means of the complete, nonspherically symmetric charge density within nonoverlapping, space-filling Wigner-Seitz cells. The functional is used to assess the convergence and the accuracy......We have calculated the surface energy and the work function of the 4d metals by means of an energy functional based on a self-consistent, spherically symmetric atomic-sphere potential. In this approach the kinetic energy is calculated completely within the atomic-sphere approximation (ASA) by means...... of the linear-muffin-tin-orbitals (LMTO) method and the ASA in surface calculations. We find that the full charge-density functional improves the agreement with recent full-potential LMTO calculations to a level where the average deviation in surface energy over the 4d series is down to 10%....

  3. Rf Gun with High-Current Density Field Emission Cathode

    International Nuclear Information System (INIS)

    Jay L. Hirshfield

    2005-01-01

    High current-density field emission from an array of carbon nanotubes, with field-emission-transistor control, and with secondary electron channel multiplication in a ceramic facing structure, have been combined in a cold cathode for rf guns and diode guns. Electrodynamic and space-charge flow simulations were conducted to specify the cathode configuration and range of emission current density from the field emission cold cathode. Design of this cathode has been made for installation and testing in an existing S-band 2-1/2 cell rf gun. With emission control and modulation, and with current density in the range of 0.1-1 kA/cm2, this cathode could provide performance and long-life not enjoyed by other currently-available cathodes

  4. A comparative study of density functional and density functional tight binding calculations of defects in graphene

    Energy Technology Data Exchange (ETDEWEB)

    Zobelli, Alberto [Laboratoire de Physique des Solides, Univ. Paris Sud, CNRS UMR, Orsay (France); Ivanovskaya, Viktoria; Wagner, Philipp; Yaya, Abu; Ewels, Chris P. [Institut des Materiaux Jean Rouxel (IMN), CNRS UMR, University of Nantes (France); Suarez-Martinez, Irene [Nanochemistry Research Institute, Curtin University of Technology, Perth, Western Australia (Australia)

    2012-02-15

    The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect structures, energies, and dynamics between DFTB results obtained using the dftb+ code, and density functional results using the localized Gaussian orbital code, AIMPRO. DFTB accurately reproduces structures and energies for a range of point defect structures such as vacancies and Stone-Wales defects in graphene, as well as various unfunctionalized and hydroxylated graphene sheet edges. Migration barriers for the vacancy and Stone-Wales defect formation barriers are accurately reproduced using a nudged elastic band approach. Finally we explore the potential for dynamic defect simulations using DFTB, taking as an example electron irradiation damage in graphene. DFTB-MD derived sputtering energy threshold map for a carbon atom in a graphene plane. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  5. SPENT NUCLEAR FUEL NUMBER DENSITIES FOR MULTI-PURPOSE CANISTER CRITICALITY CALCULATIONS

    International Nuclear Information System (INIS)

    D. A. Thomas

    1996-01-01

    The purpose of this analysis is to calculate the number densities for spent nuclear fuel (SNF) to be used in criticality evaluations of the Multi-Purpose Canister (MPC) waste packages. The objective of this analysis is to provide material number density information which will be referenced by future MPC criticality design analyses, such as for those supporting the Conceptual Design Report

  6. Rapidity-density patterns for events in a stochastic-field multiparticle theory

    International Nuclear Information System (INIS)

    Arnold, R.C.

    1976-02-01

    Typical-event rapidity distributions expected at energies of a few TeV are calculated in a stochastic-field multiparticle production theory. Short range rapidity correlations with characteristics of a Van der Waals fluid give rise to ''domain'' patterns in rapidity density, which have the appearance of clusters separated by rapidity gaps

  7. Improved perturbative calculations in field theory; Calculation of the mass spectrum and constraints on the supersymmetric standard model; Calculs perturbatifs variationnellement ameliores en theorie des champs; Calcul du spectre et contraintes sur le modele supersymetrique standard

    Energy Technology Data Exchange (ETDEWEB)

    Kneur, J.L

    2006-06-15

    This document is divided into 2 parts. The first part describes a particular re-summation technique of perturbative series that can give a non-perturbative results in some cases. We detail some applications in field theory and in condensed matter like the calculation of the effective temperature of Bose-Einstein condensates. The second part deals with the minimal supersymmetric standard model. We present an accurate calculation of the mass spectrum of supersymmetric particles, a calculation of the relic density of supersymmetric black matter, and the constraints that we can infer from models.

  8. Effect of error propagation of nuclide number densities on Monte Carlo burn-up calculations

    International Nuclear Information System (INIS)

    Tohjoh, Masayuki; Endo, Tomohiro; Watanabe, Masato; Yamamoto, Akio

    2006-01-01

    As a result of improvements in computer technology, the continuous energy Monte Carlo burn-up calculation has received attention as a good candidate for an assembly calculation method. However, the results of Monte Carlo calculations contain the statistical errors. The results of Monte Carlo burn-up calculations, in particular, include propagated statistical errors through the variance of the nuclide number densities. Therefore, if statistical error alone is evaluated, the errors in Monte Carlo burn-up calculations may be underestimated. To make clear this effect of error propagation on Monte Carlo burn-up calculations, we here proposed an equation that can predict the variance of nuclide number densities after burn-up calculations, and we verified this equation using enormous numbers of the Monte Carlo burn-up calculations by changing only the initial random numbers. We also verified the effect of the number of burn-up calculation points on Monte Carlo burn-up calculations. From these verifications, we estimated the errors in Monte Carlo burn-up calculations including both statistical and propagated errors. Finally, we made clear the effects of error propagation on Monte Carlo burn-up calculations by comparing statistical errors alone versus both statistical and propagated errors. The results revealed that the effects of error propagation on the Monte Carlo burn-up calculations of 8 x 8 BWR fuel assembly are low up to 60 GWd/t

  9. Two dimensional magnetic field calculations for the SSC dipole magnets

    International Nuclear Information System (INIS)

    Krefta, M.P.; Pavlik, D.

    1991-01-01

    In this work two-dimensional methods are used to calculate the magnetic fields throughout the cross section of a SSC dipole magnet. Analytic techniques, which are based on closed form solutions to the defining field equations, are used to calculate the multipole content for any specified conductor positioning. The method is extended to investigate the effects of radial slots or keyways in the iron yoke. The multipole components of field, directly attributable to the slots or keyways, are examined as a function of size and location. It is shown that locating the slots or keyways at the magnet pole centers has a large effect on the multipole components; whereas, locating the keyways between the magnet poles has little effect on any of the multipoles. The investigation of nonlinear effects such as ferromagnetic saturation or superconductor magnetization relies on the use of numerical methods such as the finite element method. The errors associated with these codes are explained in terms of numerical round-off, spatial discretization error and the representation of distant boundaries. A method for increasing the accuracy of the multipole calculation from finite element solutions is set forth. It is shown that calculated multipole coefficients are sensitive to boundary conditions external to the cold mass during conditions of magnetic saturation

  10. Dose discrepancies in the buildup region and their impact on dose calculations for IMRT fields

    International Nuclear Information System (INIS)

    Hsu, Shu-Hui; Moran, Jean M.; Chen Yu; Kulasekere, Ravi; Roberson, Peter L.

    2010-01-01

    Purpose: Dose accuracy in the buildup region for radiotherapy treatment planning suffers from challenges in both measurement and calculation. This study investigates the dosimetry in the buildup region at normal and oblique incidences for open and IMRT fields and assesses the quality of the treatment planning calculations. Methods: This study was divided into three parts. First, percent depth doses and profiles (for 5x5, 10x10, 20x20, and 30x30 cm 2 field sizes at 0 deg., 45 deg., and 70 deg. incidences) were measured in the buildup region in Solid Water using an Attix parallel plate chamber and Kodak XV film, respectively. Second, the parameters in the empirical contamination (EC) term of the convolution/superposition (CVSP) calculation algorithm were fitted based on open field measurements. Finally, seven segmental head-and-neck IMRT fields were measured on a flat phantom geometry and compared to calculations using γ and dose-gradient compensation (C) indices to evaluate the impact of residual discrepancies and to assess the adequacy of the contamination term for IMRT fields. Results: Local deviations between measurements and calculations for open fields were within 1% and 4% in the buildup region for normal and oblique incidences, respectively. The C index with 5%/1 mm criteria for IMRT fields ranged from 89% to 99% and from 96% to 98% at 2 mm and 10 cm depths, respectively. The quality of agreement in the buildup region for open and IMRT fields is comparable to that in nonbuildup regions. Conclusions: The added EC term in CVSP was determined to be adequate for both open and IMRT fields. Due to the dependence of calculation accuracy on (1) EC modeling, (2) internal convolution and density grid sizes, (3) implementation details in the algorithm, and (4) the accuracy of measurements used for treatment planning system commissioning, the authors recommend an evaluation of the accuracy of near-surface dose calculations as a part of treatment planning commissioning.

  11. DGDFT: A massively parallel method for large scale density functional theory calculations.

    Science.gov (United States)

    Hu, Wei; Lin, Lin; Yang, Chao

    2015-09-28

    We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. By using the pole expansion and selected inversion technique to compute electron density, energy, and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that for the two-dimensional (2D) phosphorene systems studied here, using 37 basis functions per atom allows us to reach an accuracy level of 1.3 × 10(-4) Hartree/atom in terms of the error of energy and 6.2 × 10(-4) Hartree/bohr in terms of the error of atomic force, respectively. DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of 2D phosphorene systems with 3500-14 000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail.

  12. DGDFT: A massively parallel method for large scale density functional theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Wei, E-mail: whu@lbl.gov; Yang, Chao, E-mail: cyang@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Lin, Lin, E-mail: linlin@math.berkeley.edu [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Mathematics, University of California, Berkeley, California 94720 (United States)

    2015-09-28

    We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. By using the pole expansion and selected inversion technique to compute electron density, energy, and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that for the two-dimensional (2D) phosphorene systems studied here, using 37 basis functions per atom allows us to reach an accuracy level of 1.3 × 10{sup −4} Hartree/atom in terms of the error of energy and 6.2 × 10{sup −4} Hartree/bohr in terms of the error of atomic force, respectively. DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of 2D phosphorene systems with 3500-14 000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail.

  13. DGDFT: A massively parallel method for large scale density functional theory calculations

    International Nuclear Information System (INIS)

    Hu, Wei; Yang, Chao; Lin, Lin

    2015-01-01

    We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. By using the pole expansion and selected inversion technique to compute electron density, energy, and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that for the two-dimensional (2D) phosphorene systems studied here, using 37 basis functions per atom allows us to reach an accuracy level of 1.3 × 10 −4 Hartree/atom in terms of the error of energy and 6.2 × 10 −4 Hartree/bohr in terms of the error of atomic force, respectively. DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of 2D phosphorene systems with 3500-14 000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail

  14. ANTHEM simulation of the early time magnetic field penetration of the plasma surrounding a high density Z-pinch

    International Nuclear Information System (INIS)

    Mason, R.J.

    1989-01-01

    The early time penetration of magnetic field into the low density coronal plasma of a Z-pinch fiber is studied with the implicit plasma simulation code ANTHEM. Calculations show the emission of electrons from the cathode, pinching of the electron flow, magnetic insulation of the electrons near the anode, and low density ion blow off. PIC-particle ion calculations show a late time clumping of the ion density not seen with a fluid ion treatment. 4 refs., 4 figs

  15. The neutrons flux density calculations by Monte Carlo code for the double heterogeneity fuel

    International Nuclear Information System (INIS)

    Gurevich, M.I.; Brizgalov, V.I.

    1994-01-01

    This document provides the calculation technique for the fuel elements which consists of the one substance as a matrix and the other substance as the corn embedded in it. This technique can be used in the neutron flux density calculation by the universal Monte Carlo code. The estimation of accuracy is presented too. (authors). 6 refs., 1 fig

  16. Efficient k⋅p method for the calculation of total energy and electronic density of states

    OpenAIRE

    Iannuzzi, Marcella; Parrinello, Michele

    2001-01-01

    An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation theory. The reliability and efficiency of the method are demostrated in test calculations on Ar and Si supercells

  17. Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom

    Science.gov (United States)

    Baseden, Kyle A.; Tye, Jesse W.

    2014-01-01

    Density functional theory (DFT) is a type of electronic structure calculation that has rapidly gained popularity. In this article, we provide a step-by-step demonstration of a DFT calculation by hand on the helium atom using Slater's X-Alpha exchange functional on a single Gaussian-type orbital to represent the atomic wave function. This DFT…

  18. Numerical Calculation of Distribution of Induced Carge Density on Planar Confined Surfaces

    International Nuclear Information System (INIS)

    Bolotov, V.; Druzhchenko, R.; Karazin, V.; Lominadze, J.; Kharadze, F.

    2007-01-01

    The calculation method of distribution of induced charge density on planar surfaces, including fractal structures of Sierpinski carpet type, is propesed. The calculation scheme is based on the fact that simply connected conducting surface of arbitrary geometry is an equipotential surface. (author)

  19. Vibrational and UV spectroscopic studies of 2-coumaranone by experimental and density functional theory calculations

    Science.gov (United States)

    Priya, Y. Sushma; Rao, K. Ramachandra; Chalapathi, P. V.; Satyavani, M.; Veeraiah, A.

    2017-09-01

    The vibrational and electronic properties of 2-coumaranone have been reported in the ground state using experimental techniques (FT-IR, FT-Raman, UV spectra and fluorescence microscopic imaging) and density functional theory (DFT) employing B3LYP correlation with the 6-31G(d, p) basis set. The theoretically reported optimized parameters, vibrational frequencies etc., were compared with the experimental values, which yielded good concurrence between the experimental and calculated values. The assignments of the vibrational spectra were done with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field(SQMFF) methodology. The whole assignments of fundamental modes were based on the potential energy distribution (PED) matrix. The electric dipole moment and the first order hyperpolarizability of the 2-coumaranone have been computed using quantum mechanical calculations. NBO and HOMO, LUMO analyses have been carried out. UV spectrum of 2-coumaranone was recorded in the region 100-300 nm and compared with the theoretical UV spectrum using TD-DFT and SAC-CI methods by which a good agreement is observed. Fluorescence microscopic imaging study reflects that the compound fluoresces in the green-yellow region.

  20. Transport calculations of. gamma. -ray flux density and dose rate about implantable californium-252 sources

    Energy Technology Data Exchange (ETDEWEB)

    Shapiro, A; Lin, B I [Cincinnati Univ., Ohio (USA). Dept. of Chemical and Nuclear Engineering; Windham, J P; Kereiakes, J G

    1976-07-01

    ..gamma.. flux density and dose rate distributions have been calculated about implantable californium-252 sources for an infinite tissue medium. Point source flux densities as a function of energy and position were obtained from a discrete-ordinates calculation, and the flux densities were multiplied by their corresponding kerma factors and added to obtain point source dose rates. The point dose rates were integrated over the line source to obtain line dose rates. Container attenuation was accounted for by evaluating the point dose rate as a function of platinum thickness. Both primary and secondary flux densities and dose rates are presented. The agreement with an independent Monte Carlo calculation was excellent. The data presented should be useful for the design of new source configurations.

  1. Calculation of large ion densities under HVdc transmission lines by the finite difference method

    International Nuclear Information System (INIS)

    Suda, Tomotaka; Sunaga, Yoshitaka

    1995-01-01

    A calculation method for large ion densities (charged aerosols) under HVdc transmission lines was developed considering both the charging mechanism of aerosols by small ions and the drifting process by wind. Large ion densities calculated by this method agreed well with the ones measured under the Shiobara HVdc test line on the lateral profiles at ground level up to about 70m downwind from the line. Measured values decreased more quickly than calculated ones farther downwind from the line. Considering the effect of point discharge from ground cover (earth corona) improved the agreement in the farther downwind region

  2. Molecular-Field Calculation of the Magnetic Structure in Erbium

    DEFF Research Database (Denmark)

    Jensen, J.

    1976-01-01

    A molecular-field calculation of the magnetic configurations in Er is found to reproduce the neutron diffraction results of the three different magnetic phases and to give a reasonable fit to the magnetization data at 4.2K. The two-ion coupling is considered to be described by the inter......-planar coupling parameters deduced from the dispersion of the spin waves in the low temperature conical phases. The four (effective) crystal-field parameters are determined by the fit to the experimental data. Projecting the magnetic moments present in the intermediate phase of Er (18-52.4K) to a common origin...

  3. Eddy current calculations for the Tore Supra toroidal field magnet

    International Nuclear Information System (INIS)

    Blum, J.

    1983-01-01

    An outline is given of the calculation of the eddy currents in the magnetic 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 finite element method has been used in order to treat the complicated geometry of the set of the 18 toroidal field coil casings and mechanical structures of Tore Supra. This eddy current code has been coupled with an axisymmetric equilibrium code in order to simulate typical phases of a Tokamak discharge (plasma current rise, additional heating, disruption, cleaning discharge) and the losses in the toroidal field magnet have thus been calculated. (author)

  4. Perturbation theory for BAO reconstructed fields: One-loop results in the real-space matter density field

    Science.gov (United States)

    Hikage, Chiaki; Koyama, Kazuya; Heavens, Alan

    2017-08-01

    We compute the power spectrum at one-loop order in standard perturbation theory for the matter density field to which a standard Lagrangian baryonic acoustic oscillation (BAO) reconstruction technique is applied. The BAO reconstruction method corrects the bulk motion associated with the gravitational evolution using the inverse Zel'dovich approximation (ZA) for the smoothed density field. We find that the overall amplitude of one-loop contributions in the matter power spectrum substantially decreases after reconstruction. The reconstructed power spectrum thereby approaches the initial linear spectrum when the smoothed density field is close enough to linear, i.e., the smoothing scale Rs≳10 h-1 Mpc . On smaller Rs, however, the deviation from the linear spectrum becomes significant on large scales (k ≲Rs-1 ) due to the nonlinearity in the smoothed density field, and the reconstruction is inaccurate. Compared with N-body simulations, we show that the reconstructed power spectrum at one-loop order agrees with simulations better than the unreconstructed power spectrum. We also calculate the tree-level bispectrum in standard perturbation theory to investigate non-Gaussianity in the reconstructed matter density field. We show that the amplitude of the bispectrum significantly decreases for small k after reconstruction and that the tree-level bispectrum agrees well with N-body results in the weakly nonlinear regime.

  5. General approach for solving the density gradient theory in the interfacial tension calculations

    DEFF Research Database (Denmark)

    Liang, Xiaodong; Michelsen, Michael Locht

    2017-01-01

    Within the framework of the density gradient theory, the interfacial tension can be calculated by finding the density profiles that minimize an integral of two terms over the system of infinite width. It is found that the two integrands exhibit a constant difference along the interface for a finite...... property evaluations compared to other methods. The performance of the algorithm with recommended parameters is analyzed for various systems, and the efficiency is further compared with the geometric-mean density gradient theory, which only needs to solve nonlinear algebraic equations. The results show...... that the algorithm is only 5-10 times less efficient than solving the geometric-mean density gradient theory....

  6. HTSL massive motor. Project: Motor field calculation. Final report

    International Nuclear Information System (INIS)

    Gutt, H.J.; Gruener, A.

    2003-01-01

    HTS motors up to 300 kW were to be developed and optimized. For this, specific calculation methods were enhanced to include superconducting rotor types (hysteresis, reluctance and permanent magnet HTS rotors). The experiments were carried out in a SHM70-45 hysteresis motor. It was shown how static and dynamic trapped field magnetisation of the rotor with YBCO rings will increase flux in the air gap motor, increasing the motor capacity to twice its original level. (orig.) [de

  7. Calculation of gas gain fluctuations in uniform fields

    CERN Document Server

    Schindler, H; Veenhof, R

    2010-01-01

    Fluctuations of the charge amplification factor (gain) are a key element for assessing the performance of gas-based particle detectors In this report we present Monte Carlo calculations of electron avalanches based on the Magboltz program In terms of a simple model extracted from the simulation an intuitive explanation for the impact of the gas mixture and the electric field on the gain spectrum is proposed.

  8. Uniform magnetic fields in density-functional theory

    Science.gov (United States)

    Tellgren, Erik I.; Laestadius, Andre; Helgaker, Trygve; Kvaal, Simen; Teale, Andrew M.

    2018-01-01

    We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional density functional theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term linear vector potential-DFT (LDFT), the basic variables are the density, the canonical momentum, and the paramagnetic contribution to the magnetic moment. Both a constrained-search formulation and a convex formulation in terms of Legendre-Fenchel transformations are constructed. Many theoretical issues in CDFT find simplified analogs in LDFT. We prove results concerning N-representability, Hohenberg-Kohn-like mappings, existence of minimizers in the constrained-search expression, and a restricted analog to gauge invariance. The issue of additivity of the energy over non-interacting subsystems, which is qualitatively different in LDFT and CDFT, is also discussed.

  9. The study of field and density cavity in the near wake region of a space vehicle

    International Nuclear Information System (INIS)

    Luo Qing; Wang Jing; Hu Taoping

    2011-01-01

    Under the static limit,using the method of Fourier transformation, the non-steady, nonlinear interactions between plasma and field in the near wake region of a space vehicle are investigated. Numerical calculations are performed and the results show that there are the formation of the electromagnetic soliton and density caviton in the near wake region of the space vehicle, which can be detected due to the collapse of electric field. Therefore, we can trace out the space vehicle by means of observing the structure and intensity of the density caviton and electromagnetic soliton although the space vehicle may be have a disguised characteristic. (authors)

  10. Distribution of E/N and N/e/ in a cross-flow electric discharge laser. [electric field to neutral gas density and electron number density

    Science.gov (United States)

    Dunning, J. W., Jr.; Lancashire, R. B.; Manista, E. J.

    1976-01-01

    Measurements have been conducted of the effect of the convection of ions and electrons on the discharge characteristics in a large scale laser. The results are presented for one particular distribution of ballast resistance. Values of electric field, current density, input power density, ratio of electric field to neutral gas density (E/N), and electron number density were calculated on the basis of measurements of the discharge properties. In a number of graphs, the E/N ratio, current density, power density, and electron density are plotted as a function of row number (downstream position) with total discharge current and gas velocity as parameters. From the dependence of the current distribution on the total current, it appears that the electron production in the first two rows significantly affects the current flowing in the succeeding rows.

  11. Flow visualization of a low density hypersonic flow field

    International Nuclear Information System (INIS)

    Masson, B.S.; Jumper, E.J.; Walters, E.; Segalman, T.Y.; Founds, N.D.

    1989-01-01

    Characteristics of laser induced iodine fluorescence (LIIF) in low density hypersonic flows are being investigated for use as a diagnostic technique. At low pressures, doppler broadening dominates the iodine absorption profile producing a fluorescence signal that is primarily temperature and velocity dependent. From this dependency, a low pressure flow field has the potential to be mapped for its velocity and temperature fields. The theory for relating iodine emission to the velocity and temperature fields of a hypersonic flow is discussed in this paper. Experimental observations are made of a fluorescencing free expansion and qualitatively related to the theory. 7 refs

  12. The calculations of small molecular conformation energy differences by density functional method

    Science.gov (United States)

    Topol, I. A.; Burt, S. K.

    1993-03-01

    The differences in the conformational energies for the gauche (G) and trans(T) conformers of 1,2-difluoroethane and for myo-and scyllo-conformer of inositol have been calculated by local density functional method (LDF approximation) with geometry optimization using different sets of calculation parameters. It is shown that in the contrast to Hartree—Fock methods, density functional calculations reproduce the correct sign and value of the gauche effect for 1,2-difluoroethane and energy difference for both conformers of inositol. The results of normal vibrational analysis for1,2-difluoroethane showed that harmonic frequencies calculated in LDF approximation agree with experimental data with the accuracy typical for scaled large basis set Hartree—Fock calculations.

  13. High-Density Near-Field Optical Disc Recording

    Science.gov (United States)

    Shinoda, Masataka; Saito, Kimihiro; Ishimoto, Tsutomu; Kondo, Takao; Nakaoki, Ariyoshi; Ide, Naoki; Furuki, Motohiro; Takeda, Minoru; Akiyama, Yuji; Shimouma, Takashi; Yamamoto, Masanobu

    2005-05-01

    We developed a high-density near-field optical recording disc system using a solid immersion lens. The near-field optical pick-up consists of a solid immersion lens with a numerical aperture of 1.84. The laser wavelength for recording is 405 nm. In order to realize the near-field optical recording disc, we used a phase-change recording media and a molded polycarbonate substrate. A clear eye pattern of 112 GB capacity with 160 nm track pitch and 50 nm bit length was observed. The equivalent areal density is 80.6 Gbit/in2. The bottom bit error rate of 3 tracks-write was 4.5× 10-5. The readout power margin and the recording power margin were ± 30.4% and ± 11.2%, respectively.

  14. Calculated and measured fields in superferric wiggler magnets

    Energy Technology Data Exchange (ETDEWEB)

    Blum, E.B.; Solomon, L. [Brookhaven National Lab., Upton, NY (United States)

    1995-02-01

    Although Klaus Halbach is widely known and appreciated as the originator of the computer program POISSON for electromagnetic field calculation, Klaus has always believed that analytical methods can give much more insight into the performance of a magnet than numerical simulation. Analytical approximations readily show how the different aspects of a magnet`s design such as pole dimensions, current, and coil configuration contribute to the performance. These methods yield accuracies of better than 10%. Analytical methods should therefore be used when conceptualizing a magnet design. Computer analysis can then be used for refinement. A simple model is presented for the peak on-axis field of an electro-magnetic wiggler with iron poles and superconducting coils. The model is applied to the radiator section of the superconducting wiggler for the BNL Harmonic Generation Free Electron Laser. The predictions of the model are compared to the measured field and the results from POISSON.

  15. Superconducting toroidal field coil current densities for the TFCX

    International Nuclear Information System (INIS)

    Kalsi, S.S.; Hooper, R.J.

    1985-04-01

    A major goal of the Tokamak Fusion Core Experiment (TFCX) study was to minimize the size of the device and achieve lowest cost. Two key factors influencing the size of the device employing superconducting magnets are toroidal field (TF) winding current density and its nuclear heat load withstand capability. Lower winding current density requires larger radial build of the winding pack. Likewise, lower allowable nuclear heating in the winding requires larger shield thickness between the plasma and coil. In order to achieve a low-cost device, it is essential to maximize the winding's current density and nuclear heating withhstand capability. To meet the above objective, the TFCX design specification adopted as goals a nominal winding current density of 3500 A/cm 2 with 10-T peak field at the winding and peak nuclear heat load limits of 1 MW/cm 3 for the nominal design and 50 MW/cm 3 for an advanced design. This study developed justification for these current density and nuclear heat load limits

  16. Taylor Series Trajectory Calculations Including Oblateness Effects and Variable Atmospheric Density

    Science.gov (United States)

    Scott, James R.

    2011-01-01

    Taylor series integration is implemented in NASA Glenn's Spacecraft N-body Analysis Program, and compared head-to-head with the code's existing 8th- order Runge-Kutta Fehlberg time integration scheme. This paper focuses on trajectory problems that include oblateness and/or variable atmospheric density. Taylor series is shown to be significantly faster and more accurate for oblateness problems up through a 4x4 field, with speedups ranging from a factor of 2 to 13. For problems with variable atmospheric density, speedups average 24 for atmospheric density alone, and average 1.6 to 8.2 when density and oblateness are combined.

  17. SU-E-T-496: A Study of Two Commercial Dose Calculation Algorithms in Low Density Phantom

    International Nuclear Information System (INIS)

    Lim, S; Lovelock, D; Yorke, E; Kuo, L; LoSasso, T

    2014-01-01

    Purpose: Some lung cancer patients have very low lung density due to comorbidities. We investigate calculation accuracy of Eclipse AAA and Acuros(AXB) using a phantom that simulates this situation. Methods: A 2.5 x 5.0 x 5 cm (long) solid water inhomogeneity positioned 10 cm deep in a Balsa lung phantom (density 0.099 gm/cc) was irradiated with an off-center field such that the central axis was parallel to one side of the inhomogeneity. Radiochromic films were placed at 2.5cm(S1) and 5cm(S2) depths. After CT scanning, Hounsfield Units(HU) were converted to electron(ρe) and mass(ρm) density using in-house(IH) and vendor-supplied(V) calibration curves. IH electron densities were generated using a commercial electron density phantom. The phantom was exposed to 6 MV 3x3 and 20x20 fields. Dose distributions were calculated using the AAA and AXB algorithms. Results: The HU of BW is -910±40 which translates to ρe of 0.088±0.050(IH) and 0.090±0.050(V), and ρm of 0.101±0.045(IH) and 0.103±0.039(V). Both ρe(V) and ρm(V) are higher than ρe(IH) and ρm(IH) respectively by 1.4-5.3% and 0.5-12.3%. The average calculated dose inside the solid water ‘tumor’ are within 3.7% and 2.4% of measurements for both calibrations and field sizes using AAA and AXB. Within 10mm outside the ‘tumor’, AAA on average underestimates by 18.3% and 17.0% respectively for 3x3 using IH and V. AXB underestimates by 5.9%(S1)-6.6%(S2) and 13.1%(S1)-16.0%(S2) respectively using IH and V. For 20x20, AAA and AXB underestimate by 2.8%(S1)-4.4%(S2) and 0.3%(S1)-1.4%(S2) respectively with either calibration. Conclusion: The difference in the HU calibration between V and IH is not of clinical significance in normal field sizes. In the low density region of small fields, the calculations from both algorithms differ significantly from measurements. This may be attributed to the insufficient lateral electron transport modeled by two algorithms resulting in the over-estimation in penumbra

  18. When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical.

    Science.gov (United States)

    Voufack, Ariste Bolivard; Claiser, Nicolas; Lecomte, Claude; Pillet, Sébastien; Pontillon, Yves; Gillon, Béatrice; Yan, Zeyin; Gillet, Jean Michel; Marazzi, Marco; Genoni, Alessandro; Souhassou, Mohamed

    2017-08-01

    Joint refinement of X-ray and polarized neutron diffraction data has been carried out in order to determine charge and spin density distributions simultaneously in the nitronyl nitroxide (NN) free radical Nit(SMe)Ph. For comparison purposes, density functional theory (DFT) and complete active-space self-consistent field (CASSCF) theoretical calculations were also performed. Experimentally derived charge and spin densities show significant differences between the two NO groups of the NN function that are not observed from DFT theoretical calculations. On the contrary, CASSCF calculations exhibit the same fine details as observed in spin-resolved joint refinement and a clear asymmetry between the two NO groups.

  19. Computation of demagnetizing fields and particle distribution in magnetic fluid with inhomogeneous density

    International Nuclear Information System (INIS)

    Pshenichnikov, A.F.

    2012-01-01

    A new algorithm for calculating magnetic fields in a concentrated magnetic fluid with inhomogeneous density is proposed. Inhomogeneity of the fluid is caused by magnetophoresis. In this case, the diffusion and magnetostatic parts of the problem are tightly linked together and are solved jointly. The dynamic diffusion equation is solved by the finite volume method and, to calculate the magnetic field inside the fluid, an iterative process is performed in parallel. The solution to the problem is sought in Cartesian coordinates, and the computational domain is decomposed into rectangular elements. This technique eliminates the need to solve the related boundary-value problem for magnetic fields, accelerates computations and eliminates the error caused by the finite sizes of the outer region. Formulas describing the contribution of the rectangular element to the field intensity in the case of a plane problem are given. Magnetic and concentration fields inside the magnetic fluid filling a rectangular cavity generated under the action of the uniform external filed are calculated. - Highlights: ▶ New algorithm for calculating magnetic field intense magnetic fluid with account of magnetophoresis and diffusion of particles. ▶ We do not need to solve boundary-value problem, but we accelerate computations and eliminate some errors. ▶ We solve nonlinear flow equation by the finite volume method and calculate magnetic and focus fields in the fluid for plane case.

  20. High-field, high-density tokamak power reactor

    International Nuclear Information System (INIS)

    Cohn, D.R.; Cook, D.L.; Hay, R.D.; Kaplan, D.; Kreischer, K.; Lidskii, L.M.; Stephany, W.; Williams, J.E.C.; Jassby, D.L.; Okabayashi, M.

    1977-11-01

    A conceptual design of a compact (R 0 = 6.0 m) high power density (average P/sub f/ = 7.7 MW/m 3 ) tokamak demonstration power reactor has been developed. High magnetic field (B/sub t/ = 7.4 T) and moderate elongation (b/a = 1.6) permit operation at the high density (n(0) approximately 5 x 10 14 cm -3 ) needed for ignition in a relatively small plasma, with a spatially-averaged toroidal beta of only 4%. A unique design for the Nb 3 Sn toroidal-field magnet system reduces the stress in the high-field trunk region, and allows modularization for simpler disassembly. The modest value of toroidal beta permits a simple, modularized plasma-shaping coil system, located inside the TF coil trunk. Heating of the dense central plasma is attained by the use of ripple-assisted injection of 120-keV D 0 beams. The ripple-coil system also affords dynamic control of the plasma temperature during the burn period. A FLIBE-lithium blanket is designed especially for high-power-density operation in a high-field environment, and gives an overall tritium breeding ratio of 1.05 in the slowly pumped lithium

  1. A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules.

    Science.gov (United States)

    Hirano, Toshiyuki; Sato, Fumitoshi

    2014-07-28

    We used grid-free modified Cholesky decomposition (CD) to develop a density-functional-theory (DFT)-based method for calculating the canonical molecular orbitals (CMOs) of large molecules. Our method can be used to calculate standard CMOs, analytically compute exchange-correlation terms, and maximise the capacity of next-generation supercomputers. Cholesky vectors were first analytically downscaled using low-rank pivoted CD and CD with adaptive metric (CDAM). The obtained Cholesky vectors were distributed and stored on each computer node in a parallel computer, and the Coulomb, Fock exchange, and pure exchange-correlation terms were calculated by multiplying the Cholesky vectors without evaluating molecular integrals in self-consistent field iterations. Our method enables DFT and massively distributed memory parallel computers to be used in order to very efficiently calculate the CMOs of large molecules.

  2. Experimental-theoretical approach to carbon monoxide density calculation at the incipient stage of the fire indoors

    Science.gov (United States)

    Puzach, S. V.; Suleykin, E. V.; Akperov, R. G.; Nguyen, T. D.

    2017-11-01

    A new experimental-theoretical approach to the toxic gases concentrations assessment in case of fire indoors is offered. The analytical formulas for calculation of CO average volume density are received. These formulas do not contain the geometrical sizes of the room and surfaces dimensions of combustible materials and, therefore, are valid under conditions of as a small-scale fire as a large-scale fire. A small-scale experimental installation for modeling fire thermal and gas dynamics in the closed or open thermodynamic system has been designed. The results of the experiments on determining dependencies of CO average volume density from average volume temperature and oxygen average volume density as well as dependencies of specific coefficients of CO emission and specific mass rates of the combustible material gasification from the time of tests during the burning of wood, transformer oil and PVC cables shield are presented. The results of numerical experiments on CO density calculation in small and large scale rooms using the proposed analytical solutions, integral, zone and field models for calculation of fire thermal and gas dynamics are presented. The comparison with the experimental data obtained by the authors and given in the literature has been performed. It is shown that CO density calculation in the full-scale room at the incipient stage of the fire can be carried out taking into account only the experimental dependences of CO from temperature or O2 density, that have been obtained from small-scale experiments. Therefore the solution of the equation of carbon monoxide mass conservation law is not necessary.

  3. Calculation of the internal electric field within doped semiconductors

    International Nuclear Information System (INIS)

    Phelps, G J

    2012-01-01

    A detailed model for the calculation of the internal potential and electric field profile within doped semiconductors is developed from a first-principles approach and presented in this paper. The model utilizes Poisson's equation and basic Boltzmann statistics to develop a standard nonlinear Poisson–Boltzmann equation (NPBE) for doped semiconductors. The resultant NPBE links the internal electrostatic potential within the doped semiconductor to the doping concentration profile of the semiconductor device under consideration. The NPBE is solved by the application of numerical methods, is general in formulation, supporting multiple simultaneous dopant configurations, and may be applied to any semiconductor type. Calculated results of the electric field profile for various semiconductor dopant structures derived using the model are additionally presented in this paper. The electric field results predicted by the model are shown to be in excellent agreement with those found by other methods. The model may be expanded to accommodate effects involving internal substrate electron–hole pair generation (gemination) caused by photo-ionization for application to and the modeling of solar cell device structures. (paper)

  4. Density-functional calculations of the surface tension of liquid Al and Na

    Science.gov (United States)

    Stroud, D.; Grimson, M. J.

    1984-01-01

    Calculations of the surface tensions of liquid Al and Na are described using the full ionic density functional formalism of Wood and Stroud (1983). Surface tensions are in good agreement with experiment in both cases, with results substantially better for Al than those found previously in the gradient approximation. Preliminary minimization with respect to surface profile leads to an oscillatory profile superimposed on a nearly steplike ionic density disribution; the oscillations have a wavellength of about a hardsphere diameter.

  5. Accurate heterogeneous dose calculation for lung cancer patients without high‐resolution CT densities

    Science.gov (United States)

    Li, Jonathan G.; Liu, Chihray; Olivier, Kenneth R.; Dempsey, James F.

    2009-01-01

    The aim of this study was to investigate the relative accuracy of megavoltage photon‐beam dose calculations employing either five bulk densities or independent voxel densities determined by calibration of the CT Houndsfield number. Full‐resolution CT and bulk density treatment plans were generated for 70 lung or esophageal cancer tumors (66 cases) using a commercial treatment planning system with an adaptive convolution dose calculation algorithm (Pinnacle3, Philips Medicals Systems). Bulk densities were applied to segmented regions. Individual and population average densities were compared to the full‐resolution plan for each case. Monitor units were kept constant and no normalizations were employed. Dose volume histograms (DVH) and dose difference distributions were examined for all cases. The average densities of the segmented air, lung, fat, soft tissue, and bone for the entire set were found to be 0.14, 0.26, 0.89, 1.02, and 1.12 g/cm3, respectively. In all cases, the normal tissue DVH agreed to better than 2% in dose. In 62 of 70 DVHs of the planning target volume (PTV), agreement to better than 3% in dose was observed. Six cases demonstrated emphysema, one with bullous formations and one with a hiatus hernia having a large volume of gas. These required the additional assignment of density to the emphysemic lung and inflammatory changes to the lung, the regions of collapsed lung, the bullous formations, and the hernia gas. Bulk tissue density dose calculation provides an accurate method of heterogeneous dose calculation. However, patients with advanced emphysema may require high‐resolution CT studies for accurate treatment planning. PACS number: 87.53.Tf

  6. Numerical calculation of flashing from long pipes using a two-field model

    International Nuclear Information System (INIS)

    Rivard, W.C.; Torrey, M.D.

    1976-05-01

    A two-field model for two-phase flows, in which the vapor and liquid phases have different densities, velocities, and temperatures, has been used to calculate the flashing of water from long pipes. The IMF (Implicit Multifield) technique is used to numerically solve the transient equations that govern the dynamics of each phase. The flow physics is described with finite rate phase transitions, interfacial friction, heat transfer, pipe wall friction, and appropriate state equations. The results of the calculations are compared with measured histories of pressure, temperature, and void fraction. A parameter study indicates the relative sensitivity of the results to the various physical models that are used

  7. Numerical calculation of flashing from long pipes using a two-field model

    International Nuclear Information System (INIS)

    Rivard, W.C.; Torrey, M.D.

    1975-11-01

    A two-field model for two-phase flows, in which the vapor and liquid phases have different densities, velocities, and temperatures, has been used to calculate the flashing of water from long pipes. The IMF (Implicit Multifield) technique is used to numerically solve the transient equations that govern the dynamics of each phase. The flow physics is described with finite rate phase transitions, interfacial friction, heat transfer, pipe wall friction, and appropriate state equations. The results of the calculations are compared with measured histories of pressure, temperature, and void fraction. A parameter study indicates the relative sensitivity of the results to the various physical models that are used

  8. Average cross sections calculated in various neutron fields

    International Nuclear Information System (INIS)

    Shibata, Keiichi

    2002-01-01

    Average cross sections have been calculated for the reactions contained in the dosimetry files, JENDL/D-99, IRDF-90V2, and RRDF-98 in order to select the best data for the new library IRDF-2002. The neutron spectra used in the calculations are as follows: 1) 252 Cf spontaneous fission spectrum (NBS evaluation), 2) 235 U thermal fission spectrum (NBS evaluation), 3) Intermediate-energy Standard Neutron Field (ISNF), 4) Coupled Fast Reactivity Measurement Facility (CFRMF), 5) Coupled thermal/fast uranium and boron carbide spherical assembly (ΣΣ), 6) Fast neutron source reactor (YAYOI), 7) Experimental fast reactor (JOYO), 8) Japan Material Testing Reactor (JMTR), 9) d-Li neutron spectrum with a 2-MeV deuteron beam. The items 3)-7) represent fast neutron spectra, while JMTR is a light water reactor. The Q-value for the d-Li reaction mentioned above is 15.02 MeV. Therefore, neutrons with energies up to 17 MeV can be produced in the d-Li reaction. The calculated average cross sections were compared with the measurements. Figures 1-9 show the ratios of the calculations to the experimental data which are given. It is found from these figures that the 58 Fe(n, γ) cross section in JENDL/D-99 reproduces the measurements in the thermal and fast reactor spectra better than that in IRDF-90V2. (author)

  9. Real-space calculations of nonspherically averaged charge densities for substitutionally disordered alloys

    International Nuclear Information System (INIS)

    Singh, P.P.; Gonis, A.

    1993-01-01

    Based on screening transformations of muffin-tin orbitals introduced by Andersen and Jepsen [Phys. Rev. Lett. 53, 2571 (1984)], we have developed a formalism for calculating the nonspherically averaged charge densities of substitutionally disordered alloys using the Korringa-Kohn-Rostoker coherent-potential-approximation (KKR CPA) method in the atomic-sphere approximation (ASA). We have validated our method by calculating charge densities for ordered structures, where we find that our approach yields charge densities that are essentially indistinguishable from the results of full-potential methods. Calculations and comparisons are reported for Si, Al, and Li. For substitutionally disordered alloys, where full-potential methods have not been implemented so far, our approach can be used to calculate reliable nonspherically averaged charge densities from spherically symmetric one-electron potentials obtained from the KKR-ASA CPA. We report on our study of differences in charge density between ordered AlLi in the L1 0 phase and substitutionally disordered Al 0.5 Li 0.5 on a face-centered-cubic lattice

  10. Monte Carlo calculations for intermediate-energy standard neutron field

    International Nuclear Information System (INIS)

    Joneja, O.P.; Subbukutty, K.; Iyengar, S.B.D.; Navalkar, M.P.

    Intermediate-Energy Standard Neutron Field (ISNF) which produces a well characterised spectrum in the energy range of interest for fast reactors including breeders, has been set up at NBS using thin enriched 235 U fission sources. A proposal has been made for setting up a similar facility at BARC using however, easily available natural U instead of enriched U sources, to start with. In order to simulate the neutronics of such a facility Monte Carlo method of calculations has been adopted and developed. The results of these calculations have been compared with those of NBS and it is found that there may be a maximum difference of 10% in spectrum characteristics for the two cases of using thick and thin fission sources. (K.B.)

  11. Calculation of the phonon density of states and related thermodynamic properties for trigonal selenium

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Alldredge, G. P.; McMurry, H. L.

    1983-01-01

    The phonon density of states for trigonal selenium has been calculated on the basis of a short range force model giving good overall agreement with experimental room temperature phonon dispersion data. A qualitative comparison with an experimental determination of the phonon density of states shows...... similarities in the gross features, but the experimental data lacks many of the finer details shown by the theoretical results due to resolution effects. The lattice dynamical contribution to the heat capacity CV is calculated and is found to be in good agreement with experimental determinations of Cp after...

  12. Probability density of tunneled carrier states near heterojunctions calculated numerically by the scattering method.

    Energy Technology Data Exchange (ETDEWEB)

    Wampler, William R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Myers, Samuel M. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Modine, Normand A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-09-01

    The energy-dependent probability density of tunneled carrier states for arbitrarily specified longitudinal potential-energy profiles in planar bipolar devices is numerically computed using the scattering method. Results agree accurately with a previous treatment based on solution of the localized eigenvalue problem, where computation times are much greater. These developments enable quantitative treatment of tunneling-assisted recombination in irradiated heterojunction bipolar transistors, where band offsets may enhance the tunneling effect by orders of magnitude. The calculations also reveal the density of non-tunneled carrier states in spatially varying potentials, and thereby test the common approximation of uniform- bulk values for such densities.

  13. Velocity fields and transition densities in nuclear collective modes

    Energy Technology Data Exchange (ETDEWEB)

    Stringari, S [Dipartimento di Matematica e Fisica, Libera Universita di Trento, Italy

    1979-08-13

    The shape of the deformations occurring in nuclear collective modes is investigated by means of a microscopic approach. Analytical solutions of the equations of motion are obtained by using simplified nuclear potentials. It is found that the structure of the velocity field and of the transition density of low-lying modes is considerably different from the predictions of irrotational hydrodynamic models. The low-lying octupole state is studied in particular detail by using the Skyrme force.

  14. RPA correlations and nuclear densities in relativistic mean field approach

    International Nuclear Information System (INIS)

    Van Giai, N.; Liang, H.Z.; Meng, J.

    2007-02-01

    The relativistic mean field approach (RMF) is well known for describing accurately binding energies and nucleon distributions in atomic nuclei throughout the nuclear chart. The random phase approximation (RPA) built on top of the RMF is also a good framework for the study of nuclear excitations. Here, we examine the consequences of long range correlations brought about by the RPA on the neutron and proton densities as given by the RMF approach. (authors)

  15. Accurate calculation of field and carrier distributions in doped semiconductors

    Directory of Open Access Journals (Sweden)

    Wenji Yang

    2012-06-01

    Full Text Available We use the numerical squeezing algorithm(NSA combined with the shooting method to accurately calculate the built-in fields and carrier distributions in doped silicon films (SFs in the micron and sub-micron thickness range and results are presented in graphical form for variety of doping profiles under different boundary conditions. As a complementary approach, we also present the methods and the results of the inverse problem (IVP - finding out the doping profile in the SFs for given field distribution. The solution of the IVP provides us the approach to arbitrarily design field distribution in SFs - which is very important for low dimensional (LD systems and device designing. Further more, the solution of the IVP is both direct and much easy for all the one-, two-, and three-dimensional semiconductor systems. With current efforts focused on the LD physics, knowing of the field and carrier distribution details in the LD systems will facilitate further researches on other aspects and hence the current work provides a platform for those researches.

  16. Measured density and calculated baricity of custom-compounded drugs for chronic intrathecal infusion.

    Science.gov (United States)

    Hejtmanek, Michael R; Harvey, Tracy D; Bernards, Christopher M

    2011-01-01

    To minimize the frequency that intrathecal pumps require refilling, drugs are custom compounded at very high concentrations. Unfortunately, the baricity of these custom solutions is unknown, which is problematic, given baricity's importance in determining the spread of intrathecally administered drugs. Consequently, we measured the density and calculated the baricity of clinically relevant concentrations of multiple drugs used for intrathecal infusion. Morphine, clonidine, bupivacaine, and baclofen were weighed to within 0.0001 g and diluted in volumetric flasks to produce solutions of known concentrations (morphine 1, 10, 25, and 50 mg/mL; clonidine 0.05, 0.5, 1, and 3 mg/mL; bupivacaine 2.5, 5, 10, and 20 mg/mL; baclofen 1, 1.5, 2, and 4 mg/mL). The densities of the solutions were measured at 37°C using the mechanical oscillation method. A "best-fit" curve was calculated for plots of concentration versus density for each drug. All prepared solutions of clonidine and baclofen were hypobaric. Higher concentrations of morphine and bupivacaine were hyperbaric, whereas lower concentrations were hypobaric. The relationship between concentration and density is linear for morphine (r > 0.99) and bupivacaine (r > 0.99) and logarithmic for baclofen (r = 0.96) and clonidine (r = 0.98). This is the first study to examine the relationship between concentration and density for custom drug concentrations commonly used in implanted intrathecal pumps. We calculated an equation that defines the relationship between concentration and density for each drug. Using these equations, clinicians can calculate the density of any solution made from the drugs studied here.

  17. Calculation of new snow densities from sub-daily automated snow measurements

    Science.gov (United States)

    Helfricht, Kay; Hartl, Lea; Koch, Roland; Marty, Christoph; Lehning, Michael; Olefs, Marc

    2017-04-01

    In mountain regions there is an increasing demand for high-quality analysis, nowcasting and short-range forecasts of the spatial distribution of snowfall. Operational services, such as for avalanche warning, road maintenance and hydrology, as well as hydropower companies and ski resorts need reliable information on the depth of new snow (HN) and the corresponding water equivalent (HNW). However, the ratio of HNW to HN can vary from 1:3 to 1:30 because of the high variability of new snow density with respect to meteorological conditions. In the past, attempts were made to calculate new snow densities from meteorological parameters mainly using daily values of temperature and wind. Further complex statistical relationships have been used to calculate new snow densities on hourly to sub-hourly time intervals to drive multi-layer snow cover models. However, only a few long-term in-situ measurements of new snow density exist for sub-daily time intervals. Settling processes within the new snow due to loading and metamorphism need to be considered when computing new snow density. As the effect of these processes is more pronounced for long time intervals, a high temporal resolution of measurements is desirable. Within the pluSnow project data of several automatic weather stations with simultaneous measurements of precipitation (pluviometers), snow water equivalent (SWE) using snow pillows and snow depth (HS) measurements using ultrasonic rangers were analysed. New snow densities were calculated for a set of data filtered on the basis of meteorological thresholds. The calculated new snow densities were compared to results from existing new snow density parameterizations. To account for effects of settling of the snow cover, a case study based on a multi-year data set using the snow cover model SNOWPACK at Weissfluhjoch was performed. Measured median values of hourly new snow densities at the different stations range from 54 to 83 kgm-3. This is considerably lower than a 1

  18. Field gradient calculation of HTS double-pancake coils considering the slanted turns and the splice

    Energy Technology Data Exchange (ETDEWEB)

    Baek, Geon Woo; Kim, Jin Sub; Song, Seung Hyun; Ko, Tae Kuk [Yonsei University, Seoul (Korea, Republic of); Lee, Woo Seung [JH ENGINEERING CO., LTD., Gunpo (Korea, Republic of); Lee, On You [Korea National University of Transportation, Chungju (Korea, Republic of)

    2017-03-15

    To obtain Nuclear Magnetic Resonance (NMR) measurement of membrane protein, an NMR magnet is required to generate high intensity, homogeneity, and stability of field. A High-Temperature Superconducting (HTS) magnet is a promising alternative to a conventional Low-Temperature Superconducting (LTS) NMR magnet for high field, current density, and stability margin. Conventionally, an HTS coil has been wound by several winding techniques such as Single-Pancake (SP), Double-Pancake (DP), and layer-wound. The DP winding technique has been frequently used for a large magnet because long HTS wire is generally difficult to manufacture, and maintenance of magnet is convenient. However, magnetic field generated by the slanted turns and the splice leads to field inhomogeneity in Diameter of Spherical Volume (DSV). The field inhomogeneity degrades performance of NMR spectrometer and thus effect of the slanted turns and the splice should be analyzed. In this paper, field gradient of HTS double-pancake coils considering the slanted turns and the splice was calculated using Biot-Savart law and numerical integration. The calculation results showed that magnetic field produced by the slanted turns and the splice caused significant inhomogeneity of field.

  19. Calculation of thermal-diffusion coefficients from plane-wave fluctuations in the heat energy density

    International Nuclear Information System (INIS)

    Palmer, B.J.

    1994-01-01

    A method to calculate the thermal diffusivity D T from spontaneous fluctuations in the local heat energy density is presented. Calculations of the thermal diffusivity are performed for the Lennard-Jones fluid, carbon dioxide, and water. The results for the Lennard-Jones fluid are in agreement with calculations of the thermal conductivity using Green-Kubo relations and nonequilibrium molecular-dynamics techniques. The results for carbon dioxide and water give thermal diffusivities within a factor of 2 of the experimental values

  20. Interferometric determination of electron density in a high pressure hydrogen arc. 1. Calculation of refraction index

    Energy Technology Data Exchange (ETDEWEB)

    Radtke, R; Guenther, K; Ulbricht, R [Akademie der Wissenschaften der DDR, Berlin. Zentralinstitut fuer Elektronenphysik

    1980-01-14

    The refraction index of a hydrogen plasma in LTE was calculated as a function of the wavelength of observation, temperature and pressure, taking into account bound-bound and bound-free transitions of the neutral atom. According to the present calculation, the influence of excited states at higher temperatures is smaller than indicated by Baum et al (Plasma Phys.; 17: 79 (1975)) for argon. Using the calculations presented here, the interferometric investigation of a high pressure hydrogen arc should allow the determination of the electron density with an accuracy of the order of 1%.

  1. The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

    DEFF Research Database (Denmark)

    Tripkovic, Vladimir; Skulason, Egill; Siahrostami, Samira

    2010-01-01

    We study the oxygen reduction reaction (ORR) mechanism on a Pt(1 1 1) surface using density functional theory calculations We find that at low overpotentials the surface is covered with a half dissociated water layer We estimate the barrier for proton transfer to this surface and the barrier...

  2. Reducing Systematic Errors in Oxide Species with Density Functional Theory Calculations

    DEFF Research Database (Denmark)

    Christensen, Rune; Hummelshøj, Jens S.; Hansen, Heine Anton

    2015-01-01

    Density functional theory calculations can be used to gain valuable insight into the fundamental reaction processes in metal−oxygen systems, e.g., metal−oxygen batteries. Here, the ability of a range of different exchange-correlation functionals to reproduce experimental enthalpies of formation...

  3. Density functional calculations of elastic properties of portlandite, Ca(OH)(2)

    DEFF Research Database (Denmark)

    Laugesen, Jakob Lund

    2005-01-01

    The elastic constants of portlandite, Ca(OH)(2), are calculated by use of density functional theory. A lattice optimization of an infinite (periodic boundary conditions) lattice is performed on which strains are applied. The elastic constants are extracted by minimizing Hooke's law of linear...

  4. Numerical Calculation of the Phase Space Density for the Strong-Strong Beam-Beam Interaction

    International Nuclear Information System (INIS)

    Sobol, A.; Ellison, J.A.

    2003-01-01

    We developed a parallel code to calculate the evolution of the 4D phase space density of two colliding beams, which are coupled via the collective strong-strong beam-beam interaction, in the absence of diffusion and damping, using the Perron-Frobenius (PF) operator technique

  5. Simulation of Space Charge Effects in Electron Optical System Based on the Calculations of Current Density

    Czech Academy of Sciences Publication Activity Database

    Zelinka, Jiří; Oral, Martin; Radlička, Tomáš

    2015-01-01

    Roč. 21, S4 (2015), s. 246-251 ISSN 1431-9276 R&D Projects: GA MŠk(CZ) LO1212 Institutional support: RVO:68081731 Keywords : electron optical system * calculations of current density Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.730, year: 2015

  6. Heisenberg spin-one chain in staggered magnetic field: A density matrix renormalization group study

    International Nuclear Information System (INIS)

    Jizhong Lou; Xi Dai; Shaojin Qin; Zhaobin Su; Lu Yu

    1999-04-01

    Using the density matrix renormalization group technique, we calculate numerically the low energy excitation spectrum and magnetization curve of the spin-1 antiferromagnetic chain in a staggered magnetic field, which is expected to describe the physics of R 2 BaNiO 5 (R ≠ Y) family below the Neel temperature of the magnetic rare-earth (R) sublattice. These results are valid in the entire range of the staggered field, and agree with those given by the non-linear σ model study for small fields, but differ from the latter for large fields. They are consistent with the available experimental data. The correlation functions for this model are also calculated. The transverse correlations display the anticipated exponential decay with shorter correlation length, while the longitudinal correlations show explicitly the induced staggered magnetization. (author)

  7. Nonlinear error-field penetration in low density ohmically heated tokamak plasmas

    International Nuclear Information System (INIS)

    Fitzpatrick, R

    2012-01-01

    A theory is developed to predict the error-field penetration threshold in low density, ohmically heated, tokamak plasmas. The novel feature of the theory is that the response of the plasma in the vicinity of the resonant surface to the applied error-field is calculated from nonlinear drift-MHD (magnetohydrodynamical) magnetic island theory, rather than linear layer theory. Error-field penetration, and subsequent locked mode formation, is triggered once the destabilizing effect of the resonant harmonic of the error-field overcomes the stabilizing effect of the ion polarization current (caused by the propagation of the error-field-induced island chain in the local ion fluid frame). The predicted scaling of the error-field penetration threshold with engineering parameters is (b r /B T ) crit ∼n e B T -1.8 R 0 -0.25 , where b r is the resonant harmonic of the vacuum radial error-field at the resonant surface, B T the toroidal magnetic field-strength, n e the electron number density at the resonant surface and R 0 the major radius of the plasma. This scaling—in particular, the linear dependence of the threshold with density—is consistent with experimental observations. When the scaling is used to extrapolate from JET to ITER, the predicted ITER error-field penetration threshold is (b r /B T ) crit ∼ 5 × 10 −5 , which just lies within the expected capabilities of the ITER error-field correction system. (paper)

  8. Sensitivity analysis of crustal correction for calculation of lithospheric mantle density from gravity data

    DEFF Research Database (Denmark)

    Herceg, Matija; Artemieva, Irina; Thybo, Hans

    2016-01-01

    for the crust and (ii) uncertainties in the seismic crustal structure (thickness and average VP velocities of individual crustal layers, including the sedimentary cover). We examine the propagation of these uncertainties into determinations of lithospheric mantle density and analyse both sources of possible......We investigate how uncertainties in seismic and density structure of the crust propagate to uncertainties in mantle density structure. The analysis is based on interpretation of residual upper-mantle gravity anomalies which are calculated by subtracting (stripping) the gravitational effect...... mantle, knowledge on uncertainties associated with incomplete information on crustal structure is of utmost importance for progress in gravity modelling. Uncertainties in the residual upper-mantle gravity anomalies result chiefly from uncertainties in (i) seismic VP velocity-density conversion...

  9. Fuel density effect on near nozzle flow field in small laminar coflow diffusion flames

    KAUST Repository

    Xiong, Yuan

    2015-01-01

    Flow characteristics in small coflow diffusion flames were investigated with a particular focus on the near-nozzle region and on the buoyancy force exerted on fuels with densities lighter and heavier than air (methane, ethylene, propane, and n-butane). The flow-fields were visualized through the trajectories of seed particles. The particle image velocimetry technique was also adopted for quantitative velocity field measurements. The results showed that the buoyancy force exerted on the fuel as well as on burnt gas significantly distorted the near-nozzle flow-fields. In the fuels with densities heavier than air, recirculation zones were formed very close to the nozzle, emphasizing the importance of the relative density of the fuel to that of the air on the flow-field. Nozzle heating influenced the near-nozzle flow-field particularly among lighter fuels (methane and ethylene). Numerical simulations were also conducted, focusing specifically on the effect of specifying inlet boundary conditions for fuel. The results showed that a fuel inlet boundary with a fully developed velocity profile for cases with long tubes should be specified inside the fuel tube to permit satisfactory prediction of the flow-field. The calculated temperature fields also indicated the importance of the selection of the location of the inlet boundary, especially in testing various combustion models that include soot in small coflow diffusion flames. © 2014 The Combustion Institute.

  10. Calculation of magnetic error fields in hybrid insertion devices

    International Nuclear Information System (INIS)

    Savoy, R.; Halbach, K.; Hassenzahl, W.; Hoyer, E.; Humphries, D.; Kincaid, B.

    1989-08-01

    The Advanced Light Source (ALS) at the Lawrence Berkeley Laboratory requires insertion devices with fields sufficiently accurate to take advantage of the small emittance of the ALS electron beam. To maintain the spectral performance of the synchrotron radiation and to limit steering effects on the electron beam these errors must be smaller than 0.25%. This paper develops a procedure for calculating the steering error due to misalignment of the easy axis of the permanent magnet material. The procedure is based on a three dimensional theory of the design of hybrid insertion devices developed by one of us. The acceptable tolerance for easy axis misalignment is found for a 5 cm period undulator proposed for the ALS. 11 refs., 5 figs

  11. Effects of shape differences in the level densities of three formalisms on calculated cross-sections

    International Nuclear Information System (INIS)

    Fu, C.Y.; Larson, D.C.

    1998-01-01

    Effects of shape differences in the level densities of three formalisms on calculated cross-sections and particle emission spectra are described. Reactions for incident neutrons up to 20 MeV on 58 Ni are chosen for illustrations. Level density parameters for one of the formalisms are determined from the available neutron resonance data for one residual nuclide in the binary channels and from fitting the measured (n,n'), (n,p) and (n,α) cross-sections for the other two residual nuclides. Level density parameters for the other two formalisms are determined such that they yield the same values as the above one at two selected energies. This procedure forces the level densities from the three formalisms used for the binary pat of the calculation to be as close as possible. The remaining differences are in their energy dependences (shapes). It is shown that these shape differences alone are enough to cause the calculated cross-sections and particle emission spectra to be different by up to 60%. (author)

  12. Quantum theory of gauge fields and rigid processes calculation

    International Nuclear Information System (INIS)

    Andreev, I.V.

    1981-01-01

    Elementary statement of the basic data on the nature of quark interactions and their role in the high energy processes is presented in the first part of the paper. The second part of the paper deals with gauge theory (GT) of strong interactions (chromodynamics (CD)) and its application in calculation of rigid processes with quark participation. It is based on the method of functional integration (MFI). A comparatively simple representation of the MFI in the quantum theory and formulation of the perturbation theory for gauge fields are given. A derivation of the rules of diagram technique is presented. Renormalization invariance of the theory and the basic for CD phenomenon of asymptotical freedom are discussed. Theory application in calculation of certain effects at high energies is considered. From the CD view point considered is a parton model on the base of which ''rigid'' stage of evolution of quark and gluon jets produced at high energies can be quantitatively described and some quantitative experimental tests of the CD are suggested [ru

  13. Strain Energy Density in the Elastodynamics of the Spacetime Continuum and the Electromagnetic Field

    Directory of Open Access Journals (Sweden)

    Millette P. A.

    2013-04-01

    Full Text Available We investigate the strain energy density of the spacetime continuum in the Elasto- dynamics of the Spacetime Continuum by applying continuum m echanical results to strained spacetime. The strain energy density is a scalar. W e find that it is separated into two terms: the first one expresses the dilatation energy density (the “mass” longitu- dinal term while the second one expresses the distortion en ergy density (the “massless” transverse term. The quadratic structure of the energy rel ation of Special Relativity is found to be present in the theory. In addition, we find that the kinetic energy pc is car- ried by the distortion part of the deformation, while the dil atation part carries only the rest-mass energy. The strain energy density of the electrom agnetic energy-momentum stress tensor is calculated. The dilatation energy density (the rest-mass energy density of the photon is found to be 0 as expected. The transverse dis tortion energy density is found to include a longitudinal electromagnetic energy fl ux term, from the Poynting vector, that is massless as it is due to distortion, not dilatation, of the spacetime con- tinuum. However, because this energy flux is along the direct ion of propagation (i.e. longitudinal, it gives rise to the particle aspect of the el ectromagnetic field, the photon.

  14. Electron density values of various human tissues: in vitro Compton scatter measurements and calculated ranges

    International Nuclear Information System (INIS)

    Shrimpton, P.C.

    1981-01-01

    Accurate direct measurements of electron density have been performed on specimens from 10 different tissue types of the human body, representing the major organs, using a Compton scatter technique. As a supplement to these experimental values, calculations have been carried out to determine the electron densities expected for these tissue types. The densities observed are in good agreement with the broad ranges deduced from the basic data previously published. The results of both the in vitro sample measurements and the approximate calculations indicate that the electron density of most normal healthy soft tissue can be expected to fall within the fairly restricted range of +- 5% around 3.4 X 10 23 electrons per cm 3 . The obvious exception to this generalisation is the result for lung tissue, which falls considerably below this range owing to the high air content inherent in its construction. In view of such an overall limited variation with little difference between tissues, it would appear that electron density alone is likely to be a rather poor clinical parameter for tissue analysis, with high accuracy and precision being essential in any in vivo Compton measurements for imaging or diagnosis on specific organs. (author)

  15. Calculations with off-shell matrix elements, TMD parton densities and TMD parton showers

    Energy Technology Data Exchange (ETDEWEB)

    Bury, Marcin; Hameren, Andreas van; Kutak, Krzysztof; Sapeta, Sebastian [Polish Academy of Sciences, Institute of Nuclear Physics, Cracow (Poland); Jung, Hannes [Polish Academy of Sciences, Institute of Nuclear Physics, Cracow (Poland); DESY, Hamburg (Germany); Serino, Mirko [Polish Academy of Sciences, Institute of Nuclear Physics, Cracow (Poland); Ben Gurion University of the Negev, Department of Physics, Beersheba (Israel)

    2018-02-15

    A new calculation using off-shell matrix elements with TMD parton densities supplemented with a newly developed initial state TMD parton shower is described. The calculation is based on the KaTie package for an automated calculation of the partonic process in high-energy factorization, making use of TMD parton densities implemented in TMDlib. The partonic events are stored in an LHE file, similar to the conventional LHE files, but now containing the transverse momenta of the initial partons. The LHE files are read in by the Cascade package for the full TMD parton shower, final state shower and hadronization from Pythia where events in HEPMC format are produced. We have determined a full set of TMD parton densities and developed an initial state TMD parton shower, including all flavors following the TMD distribution. As an example of application we have calculated the azimuthal de-correlation of high p{sub t} dijets as measured at the LHC and found very good agreement with the measurement when including initial state TMD parton showers together with conventional final state parton showers and hadronization. (orig.)

  16. Density functional theory for field emission from carbon nano-structures

    Energy Technology Data Exchange (ETDEWEB)

    Li, Zhibing, E-mail: stslzb@mail.sysu.edu.cn

    2015-12-15

    Electron field emission is understood as a quantum mechanical many-body problem in which an electronic quasi-particle of the emitter is converted into an electron in vacuum. Fundamental concepts of field emission, such as the field enhancement factor, work-function, edge barrier and emission current density, will be investigated, using carbon nanotubes and graphene as examples. A multi-scale algorithm basing on density functional theory is introduced. We will argue that such a first principle approach is necessary and appropriate for field emission of nano-structures, not only for a more accurate quantitative description, but, more importantly, for deeper insight into field emission. - Highlights: • Applications of DFT to electron field emission of nano-structures are reviewed. • Fundamental concepts of field emission are re-visited with emphasis on the many-body effects. • New insights to field emission of nano-structures are obtained by multi-scale DFT calculations. • It is shown that the exchange–correlation effect on the emission barrier is significant. • Spontaneous symmetry breaking in field emission of CNT has been predicted.

  17. An evaluation of calculation procedures affecting the constituent factors of equivalent circulating density for drilling hydraulics

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, William J

    1997-12-31

    This Dr. ing. thesis covers a study of drilling hydraulics offshore. The purpose of drilling hydraulics is to provide information about downhole pressure, suitable surface pump rates, the quality of hole cleaning and optimum tripping speeds during drilling operations. Main fields covered are drilling hydraulics, fluid characterisation, pressure losses, and equivalent circulating density. 197 refs., 23 figs., 22 tabs.

  18. An evaluation of calculation procedures affecting the constituent factors of equivalent circulating density for drilling hydraulics

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, William J.

    1996-12-31

    This Dr. ing. thesis covers a study of drilling hydraulics offshore. The purpose of drilling hydraulics is to provide information about downhole pressure, suitable surface pump rates, the quality of hole cleaning and optimum tripping speeds during drilling operations. Main fields covered are drilling hydraulics, fluid characterisation, pressure losses, and equivalent circulating density. 197 refs., 23 figs., 22 tabs.

  19. Solving large nonlinear generalized eigenvalue problems from Density Functional Theory calculations in parallel

    DEFF Research Database (Denmark)

    Bendtsen, Claus; Nielsen, Ole Holm; Hansen, Lars Bruno

    2001-01-01

    The quantum mechanical ground state of electrons is described by Density Functional Theory, which leads to large minimization problems. An efficient minimization method uses a self-consistent field (SCF) solution of large eigenvalue problems. The iterative Davidson algorithm is often used, and we...

  20. Sensitivity of relativistic impulse approximation proton-nucleus elastic scattering calculations on relativistic mean-field parameterizations

    International Nuclear Information System (INIS)

    Hojsik, M.; Gmuca, S.

    1998-01-01

    Relativistic microscopic calculations are presented for proton elastic scattering from 40 Ca at 500 MeV. The underlying target densities are calculated within the framework of the relativistic mean-field theory with several parameter sets commonly in use. The self consistency of the scalar and vector densities (and thus to relativistic mean-field parameters) is investigated. Recently, the relativistic impulse approximation (RIA) has been widely and repeatedly used for the calculations of proton-nucleus scattering at intermediate energies. These calculations have exhibited significant improvements over the nonrelativistic approaches. The relativistic impulse approximation calculations. in particular, provide a dramatically better description of the spin observables, namely the analyzing power, A y , and the spin-rotation function, Q, at least for energies higher than 400 MeV. In the relativistic impulse approximation, the Dirac optical potential is obtained by folding of the local Lorentz-invariant amplitudes with the corresponding nuclear densities. For the spin zero targets the scalar and vector terms give the dominant contributions. Thus the scalar and vector nuclear densities (both, proton and neutron ones) play the dominant role in the relativistic impulse approximation. While the proton vector densities can be obtained by unfolding from the empirically known charge densities, all other densities used rely to a great extent on theoretical models. The various recipes are used to construct the neutron vector densities and the scalar densities for both, neutrons and protons. In this paper we will study the sensitivity of the relativistic impulse approximation results on the various sets of relativistic mean-field parameters currently in use

  1. Calculation of effective impedance of polycrystals in weak magnetic fields

    International Nuclear Information System (INIS)

    Kaganova, I.M.

    2006-01-01

    We present results for the effective surface impedance tensor (EIT) of polycrystals of metals in a weak uniform magnetic field H. The frequency region corresponds to the region in which the local impedance boundary conditions are applicable. We suppose that the resistivity tensor ρ ik (H) of the single crystal grains out of which the polycrystal is composed, is known up to the terms of O(H 2 ). For polycrystals of metals of arbitrary symmetry, the elements of the EIT can be calculated to the same order in H, even if the tensor ρ ik (H) is strongly anisotropic. As examples, we write down the EIT of polycrystals of (i) cubic metals (ii) metals with ellipsoidal Fermi surfaces, and (iii) metals of tetragonal symmetry whose tensor ρ ik (0) is strongly anisotropic. Although polycrystals are metals that are isotropic on average, in the presence of a uniform magnetic field the structure of the EIT is not the same as the structure of the impedance tensor of an isotropic metal with a spherical Fermi surface. The results cannot be improved either by taking into account higher powers of H, or with respect to the anisotropy of the single crystal grains

  2. Project-90 Near-field calculations using CALIBRE

    International Nuclear Information System (INIS)

    Worgan, K.; Robinson, P.

    1992-02-01

    A comprehensive set of near-field calculations for the Swedish Nuclear Power Inspectorates Project-90 safety assessment has been performed using the CALIBRE model. In the majority of cases considered the redox front migrates through the bentonite buffer and into the rock, where it becomes effectively immobilised. The fracture remains in a reducing state, which means that for solubility-limited nuclides, the concentration at the bentonite/fracture interface can never be greater than the reducing solubility limit. The calculations also show that significant retardation occurs for nuclides which are even moderately sorbed. The effect is less pronounced in the wider fracture and high flow cases, as the opportunity for diffusion from the fracture to the rock matrix is reduced. In contrast, the release from the near-field of poorly-sorbed nuclides which are not solubility limited is governed by the release rate from the fuel, the diffusive mass transfer resistance of the buffer, rock matrix and fracture, the initial inventories and the nuclide half-lives. In the reference case, the maximum dose potential of nuclides emerging from the near-field occur for I-129 and was 3.2 x 10 -7 Sv per canister-year, assuming the flux to be discharged directly into the wall receptor biosphere. The parameters which have the most impact on the reference base results are high flow, wide aperture and poor chemistry (i.e. high solubility limits and low sorption distribution coefficients). The effects of combining extreme values of parameters does not give results which are in proportion to their effect when applied in isolation. In the worst case variant (early canister failure high flow, wide aperture and poor chemistry) the maximum dose potential is 1.0 x 10 -4 Sv per canister-year, compared with 8.9 x 10 -6 Sv in the high flow case, 4.5 x 10 -7 in the wide aperture case, 2.3 x 10 -6 in the poor chemistry case and 3.9 x 10 -6 in the early failure, wide aperture and high flow case. (au)

  3. Hamiltonian lattice field theory: Computer calculations using variational methods

    International Nuclear Information System (INIS)

    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

  4. Hamiltonian lattice field theory: Computer calculations using variational methods

    International Nuclear Information System (INIS)

    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

  5. The effects of body posture, anatomy, age and pregnancy on the calculation of induced current densities at 50 Hz

    International Nuclear Information System (INIS)

    Dimbylow, P.; Findlay, R.

    2010-01-01

    This paper presents calculations of the induced current density in the body at 50 Hz from applied electric and magnetic fields. An extensive ensemble of 25 voxel models has been used to investigate the effects of body posture, anatomy, age and pregnancy. This set includes six adult models, eight child models and seven pregnant female models at various stages of gestation. The four postures investigated in the HPA adult model, NORMAN, were the standard position with the arms at the side, with the arms vertically above the head, the arms horizontally to the side and sitting. (authors)

  6. Density functional theory calculations establish the experimental evidence of the DX center atomic structure in CdTe.

    Science.gov (United States)

    Lany, Stephan; Wolf, Herbert; Wichert, Thomas

    2004-06-04

    The In DX center and the DX-like configuration of the Cd host atom in CdTe are investigated using density functional theory. The simultaneous calculation of the atomic structure and the electric field gradient (EFG) allows one to correlate the theoretically predicted structure of the DX center with an experimental observable, namely, the EFG obtained from radioactive 111In/111Cd probe atoms in In doped CdTe. In this way, the experimental identification of the DX center structure is established.

  7. Evaluation of AMPX-KENO benchmark calculations for high-density spent fuel storage racks

    International Nuclear Information System (INIS)

    Turner, S.E.; Gurley, M.K.

    1981-01-01

    The AMPX-KENO computer code package is commonly used to evaluate criticality in high-density spent fuel storage rack designs. Consequently, it is important to know the reliability that can be placed on such calculations and whether or not the results are conservative. This paper evaluates a series of AMPX-KENO calculations which have been made on selected critical experiments. The results are compared with similar analyses reported in the literature by the Oak Ridge National Laboratory and BandW. 8 refs

  8. Murakami density limit in tokamaks and reversed-field pinches

    International Nuclear Information System (INIS)

    Perkins, F.W.; Hulse, R.A.

    1984-03-01

    A theoretical upper limit for the density in an ohmically heated tokamak discharge follows from the requirement that the ohmic heating power deposited in the central current-carrying channel exceed the impurity radiative cooling in this critical region. A compact summary of our results gives this limit n/sub M/ for the central density as n/sub M/ = [Z/sub e//(Z/sub e/-1]/sup 1/2/n/sub eo/ (B/sub T//1T)(1m/R) where n/sub eo/ depends strongly on the impurity species and is remarkably independent of the central electron temperature T/sub e/(0). For T/sub e/(0) approx. 1 keV, we have n/sub eo/ = 1.5 x 10 14 cm -3 for beryllium, n/sub eo/ = 5 x 10 13 cm -3 for oxygen, n/sub eo/ = 1.0 x 10 13 cm -3 for iron, and n/sub eo/ = 0.5 x 10 13 cm -3 for tungsten. The results agree quantitatively with Murakami's original observations. A similar density limit, known as the I/N limit, exists for reversed-field pinch devices and this limit has also been evaluated for a variety of impurity species

  9. First principles calculations using density matrix divide-and-conquer within the SIESTA methodology

    International Nuclear Information System (INIS)

    Cankurtaran, B O; Gale, J D; Ford, M J

    2008-01-01

    The density matrix divide-and-conquer technique for the solution of Kohn-Sham density functional theory has been implemented within the framework of the SIESTA methodology. Implementation details are provided where the focus is on the scaling of the computation time and memory use, in both serial and parallel versions. We demonstrate the linear-scaling capabilities of the technique by providing ground state calculations of moderately large insulating, semiconducting and (near-) metallic systems. This linear-scaling technique has made it feasible to calculate the ground state properties of quantum systems consisting of tens of thousands of atoms with relatively modest computing resources. A comparison with the existing order-N functional minimization (Kim-Mauri-Galli) method is made between the insulating and semiconducting systems

  10. Conjugate-gradient optimization method for orbital-free density functional calculations.

    Science.gov (United States)

    Jiang, Hong; Yang, Weitao

    2004-08-01

    Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient numerical methodology. In this paper, we developed a conjugate-gradient method for the numerical solution of spin-dependent extended Thomas-Fermi equation by incorporating techniques previously used in Kohn-Sham calculations. The key ingredient of the method is an approximate line-search scheme and a collective treatment of two spin densities in the case of spin-dependent extended Thomas-Fermi problem. Test calculations for a quartic two-dimensional quantum dot system and a three-dimensional sodium cluster Na216 with a local pseudopotential demonstrate that the method is accurate and efficient. (c) 2004 American Institute of Physics.

  11. Improved Accuracy of Density Functional Theory Calculations for CO2 Reduction and Metal-Air Batteries

    DEFF Research Database (Denmark)

    Christensen, Rune; Hansen, Heine Anton; Vegge, Tejs

    2015-01-01

    Density functional theory (DFT) calculations have greatly contributed to the atomic level understanding of electrochemical reactions. However, in some cases, the accuracy can be prohibitively low for a detailed understanding of, e.g. reaction mechanisms. Two cases are examined here, i.e. the elec......Density functional theory (DFT) calculations have greatly contributed to the atomic level understanding of electrochemical reactions. However, in some cases, the accuracy can be prohibitively low for a detailed understanding of, e.g. reaction mechanisms. Two cases are examined here, i.......47 eV and 0.17 eV using metals as reference. The presented approach for error identification is expected to be applicable to a very broad range of systems. References: [1] A. A. Peterson, F. Abild-Pedersen, F. Studt, J. Rossmeisl, and J. K. Nørskov, Energy Environ. Sci., 3,1311 (2010) [2] F. Studt, F...

  12. Electrical design of a high current density air-core reversed-field pinch ''ZTP''

    International Nuclear Information System (INIS)

    Reass, W.A.; Cribble, R.F.; Melton, J.G.

    1983-01-01

    This paper describes the electrical design of a small, high current density (10 MA/m 2 ) toroidal reversed-field Z-Pinch (RFP) presently being constructed at Los Alamos. Special purpose magnetic field programs were used to calculate self and mutual inductances for the poloidal field windings. The network analysis program MINI-SCEPTRE was then used to predict plasma current, including the interaction between toroidal and poloidal field circuits, as described by the Bessel function model for RFP's. Using these programs, coil geometry was obtained for minimal field errors and the pulse power systems were optimized to minimize equilibrium control power. Results of computer modeling and implementation of the electrical circuits are presented

  13. Electrical design of a high current density air-core reversed-field pinch ZTP

    International Nuclear Information System (INIS)

    Reass, W.A.; Melton, J.G.; Gribble, R.F.

    1983-01-01

    This paper describes the electrical design of a small, high current density (10 MA/m 2 ) toroidal reversed-field Z-Pinch (RFP) presently being constructed at Los Alamos. Special purpose magnetic field programs were used to calculate self and mutual inductances for the poloidal field windings. The network analysis program MINI-SCEPTRE was then used to predict plasma current, including the interaction between toroidal and poloidal field circuits, as described by the Bessel function model for RFP's. Using these programs, coil geometry was obtained for minimal field errors and the pulse power systems were optimized to minimize equilibrium control power. Results of computer modeling and implementation of the electrical circuits are presented

  14. Aspects of renormalization in finite-density field theory

    Energy Technology Data Exchange (ETDEWEB)

    Fitzpatrick, A. Liam; Torroba, Gonzalo; Wang, Huajia

    2015-05-26

    We study the renormalization of the Fermi surface coupled to a massless boson near three spatial dimensions. For this, we set up a Wilsonian RG with independent decimation procedures for bosons and fermions, where the four-fermion interaction “Landau parameters” run already at tree level. Our explicit one-loop analysis resolves previously found obstacles in the renormalization of finite-density field theory, including logarithmic divergences in nonlocal interactions and the appearance of multilogarithms. The key aspects of the RG are the above tree-level running, and a UV-IR mixing between virtual bosons and fermions at the quantum level, which is responsible for the renormalization of the Fermi velocity. We apply this approach to the renormalization of 2 k F singularities, and to Fermi surface instabilities in a companion paper, showing how multilogarithms are properly renormalized. We end with some comments on the renormalization of finite-density field theory with the inclusion of Landau damping of the boson.

  15. Signed zeros of Gaussian vector fields - density, correlation functions and curvature

    CERN Document Server

    Foltin, G

    2003-01-01

    We calculate correlation functions of the (signed) density of zeros of Gaussian distributed vector fields. We are able to express correlation functions of arbitrary order through the curvature tensor of a certain abstract Riemann Cartan or Riemannian manifold. As an application, we discuss one- and two-point functions. The zeros of a two-dimensional Gaussian vector field model the distribution of topological defects in the high-temperature phase of two-dimensional systems with orientational degrees of freedom, such as superfluid films, thin superconductors and liquid crystals.

  16. Mechanisms for catalytic carbon nanofiber growth studied by ab initio density functional theory calculations

    DEFF Research Database (Denmark)

    Abild-Pedersen, Frank; Nørskov, Jens Kehlet; Rostrup-Nielsen, Jens

    2006-01-01

    Mechanisms and energetics of graphene growth catalyzed by nickel nanoclusters were studied using ab initio density functional theory calculations. It is demonstrated that nickel step-edge sites act as the preferential growth centers for graphene layers on the nickel surface. Carbon is transported......, and it is argued how these processes may lead to different nanofiber structures. The proposed growth model is found to be in good agreement with previous findings....

  17. Hartree-Fock (HF) method and density functional theory calculations of Methanol to Gasoline (MTG) reaction

    International Nuclear Information System (INIS)

    Seddigi, Z.S.

    2004-01-01

    We found interesting results regarding some thermodynamical parameters (Delta H, Delta G and Delta S of the MTG Reaction and FTIR Spectra of methanol and dimethylether, using the Hartree-Fock method and Density Functional Theory (DFT) calculations at different computational levels. It is the aim of this paper to highlight these results. The GAUSSIAN 98 program was used to carry out the LCAO-MO-SCF calculations at the following levels: RHF/3-21g, RHF/6-31g and DFT/B3LYP/d95**. Calculations at the restricted Hartree-Fock levels (FHR/3-22 g and RHF/6-31g) were performed since they are expensive as other levels (DFT/B3LYP/d95**. In case of the HF method, working with larger basis set (6-31g) has improved the values slightly, which is as expected. We have noticed that performing calculations at higher levels (DFT/B3LY/D95**) than the Hartree-Fock method does not dramatically improve the situation. Indeed RHF is a reasonable approximation for many single gas phase molecular calculations. HF calculations at relatively small basis sets are adequate. The theoretical vibrational spectra of both methanol and dimethylether were compared with experimental results. (author)

  18. Correlation between Cholesterol, Triglycerides, Calculated, and Measured Lipoproteins: Whether Calculated Small Density Lipoprotein Fraction Predicts Cardiovascular Risks

    Directory of Open Access Journals (Sweden)

    Sikandar Hayat Khan

    2017-01-01

    Full Text Available Background. Recent literature in lipidology has identified LDL-fractions to be more atherogenic. In this regard, small density LDL-cholesterol (sdLDLc has been considered to possess more atherogenicity than other LDL-fractions like large buoyant LDL-cholesterol (lbLDLc. Recently, Srisawasdi et al. have developed a method for calculating sdLDLc and lbLDLc based upon a regression equation. Using that in developing world may provide us with a valuable tool for ASCVD risk prediction. Objective. (1 To correlate directly measured and calculated lipid indices with insulin resistance, UACR, glycated hemoglobin, anthropometric indices, and blood pressure. (2 To evaluate these lipid parameters in subjects with or without metabolic syndrome, nephropathy, and hypertension and among various groups based upon glycated hemoglobin results. Design. Cross-sectional study. Place and Duration of Study. From Jan 2016 to 15 April 2017. Subjects and Methods. Finally enrolled subjects (male: 110, female: 122 were evaluated for differences in various lipid parameters, including measured LDL-cholesterol (mLDLc, HDLc and calculated LDL-cholesterol (cLDLc, non-HDLc, sdLDLC, lbLDLC, and their ratio among subjects with or without metabolic syndrome, nephropathy, glycation index, anthropometric indices, and hypertension. Results. Significant but weak correlation was mainly observed between anthropometric indices, insulin resistance, blood pressure, and nephropathy for non-HDLc, sdLDLc, and sdLDLc/lbLDLc. Generally lipid indices were higher among subjects with metabolic syndrome [{sdLDLc: 0.92 + 0.33 versus 0.70 + 0.29 (p 7.0%. Subjects having nephropathy (UACR > 2.4 mg/g had higher concentration of non-HDLc levels in comparison to sdLDLc [{non-HDLc: 3.68 + 0.59 versus 3.36 + 0.43} (p=0.007, {sdLDLc: 0.83 + 0.27 versus 0.75 + 0.35 (p=NS}]. Conclusion. Lipid markers including cLDLc and mLDLc are less associated with traditional ASCVD markers than non-HDLc, sdLDLc, and sd

  19. A code for calculating force and temperature of a bitter plate type toroidal field coil system

    International Nuclear Information System (INIS)

    Christensen, U.

    1989-01-01

    To assist the design effort of the TF coils for CIT, a set of programs was developed to calculate the transient spatial distribution of the current density, the temperature and the forces in the TF coil conductor region. The TF coils are of the Bitter (disk) type design and therefore have negligible variation of current density in the toroidal direction. During the TF pulse, voltages are induced which cause the field and current to diffuse in the minor radial direction. This penetration, combined with the increase of resistance due to the temperature rise determines the distribution of the current. After the current distribution has been determined, the in-plane (TF-TF) and the out-of-plane (TF-PF) forces in the conductor are computed. The predicted currents and temperatures have been independently corroborated using the SPARK code which has been modified for this type of problem. 6 figs

  20. Obtaining source current density related to irregularly structured electromagnetic target field inside human body using hybrid inverse/FDTD method.

    Science.gov (United States)

    Han, Jijun; Yang, Deqiang; Sun, Houjun; Xin, Sherman Xuegang

    2017-01-01

    Inverse method is inherently suitable for calculating the distribution of source current density related with an irregularly structured electromagnetic target field. However, the present form of inverse method cannot calculate complex field-tissue interactions. A novel hybrid inverse/finite-difference time domain (FDTD) method that can calculate the complex field-tissue interactions for the inverse design of source current density related with an irregularly structured electromagnetic target field is proposed. A Huygens' equivalent surface is established as a bridge to combine the inverse and FDTD method. Distribution of the radiofrequency (RF) magnetic field on the Huygens' equivalent surface is obtained using the FDTD method by considering the complex field-tissue interactions within the human body model. The obtained magnetic field distributed on the Huygens' equivalent surface is regarded as the next target. The current density on the designated source surface is derived using the inverse method. The homogeneity of target magnetic field and specific energy absorption rate are calculated to verify the proposed method.

  1. Sensitivity and uncertainty analysis for functionals of the time-dependent nuclide density field

    International Nuclear Information System (INIS)

    Williams, M.L.; Weisbin, C.R.

    1978-04-01

    An approach to extend the present ORNL sensitivity program to include functionals of the time-dependent nuclide density field is developed. An adjoint equation for the nuclide field was derived previously by using generalized perturbation theory; the present derivation makes use of a variational principle and results in the same equation. The physical significance of this equation is discussed and compared to that of the time-dependent neutron adjoint equation. Computational requirements for determining sensitivity profiles and uncertainties for functionals of the time-dependent nuclide density vector are developed within the framework of the existing FORSS system; in this way the current capability is significantly extended. The development, testing, and use of an adjoint version of the ORIGEN isotope generation and depletion code are documented. Finally, a sample calculation is given which estimates the uncertainty in the plutonium inventory at shutdown of a PWR due to assumed uncertainties in uranium and plutonium cross sections. 8 figures, 4 tables

  2. Field-aligned current density versus electric potential characteristics for magnetospheric flux tubes

    International Nuclear Information System (INIS)

    Lemaire, J.; Scherer, M.

    1983-01-01

    The field-aligned current density (Jsub(tot)) is a non-linear function of the applied potential difference (phi) between the ionosphere and the magnetosphere. This nonlinear function has been calculated for plasma boundary conditions typical in a dayside cusp magnetic flux tube. The J-characteristic of such a flux tube changes when the temperatures of the warm magnetospheric electrons and of the cold ionospheric electrons are modified; it changes also when the relative density of the warm plasma is modified; the presence of trapped secondary electrons changes also the J-characteristic. The partial currents contributed by the warm and cold electrons, and by warm and cold ions are illustrated. The dynamic characteristic of an electric circuit depends on the static characteristic of each component of the sytem: i.e. the resistive ionosphere, the return current region, and the region of particle precipitation whose field-aligned current/voltage characteristics have been studied in this article

  3. Relativistic mean-field approximation with density-dependent screening meson masses in nuclear matter

    International Nuclear Information System (INIS)

    Sun, Baoxi; Lu, Xiaofu; Shen, Pengnian; Zhao, Enguang

    2003-01-01

    The Debye screening masses of the σ, ω and neutral ρ mesons and the photon are calculated in the relativistic mean-field approximation. As the density of the nucleon increases, all the screening masses of mesons increase. A different result with Brown–Rho scaling is shown, which implies a reduction in the mass of all the mesons in the nuclear matter, except the pion. Replacing the masses of the mesons with their corresponding screening masses in the Walecka-1 model, five saturation properties of the nuclear matter are fixed reasonably, and then a density-dependent relativistic mean-field model is proposed without introducing the nonlinear self-coupling terms of mesons. (author)

  4. Experimental profile evolution of a high-density field-reversed configuration

    International Nuclear Information System (INIS)

    Ruden, E. L.; Zhang, Shouyin; Intrator, T. P.; Wurden, G. A.

    2006-01-01

    A field-reversed configuration (FRC) gains angular momentum over time, eventually resulting in an n=2 rotational instability (invariant under rotation by π) terminating confinement. To study this, a laser interferometer probes the time history of line integrated plasma density along eight chords of the high-density (∼10 17 cm -3 ) field-reversed configuration experiment with a liner. Abel and tomographic inversions provide density profiles during the FRC's azimuthally symmetric phase, and over a period when the rotational mode has saturated and rotates with a roughly fixed profile, respectively. During the latter part of the symmetric phase, the FRC approximates a magnetohydrodynamic (MHD) equilibrium, allowing the axial magnetic-field profile to be calculated from pressure balance. Basic FRC properties such as temperature and poloidal flux are then inferred. The subsequent two-dimensional n=2 density profiles provide angular momentum information needed to set bounds on prior values of the stability relevant parameter α (rotational to ion diamagnetic drift frequency ratio), in addition to a view of plasma kinematics useful for benchmarking plasma models of higher order than MHD

  5. Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations

    Science.gov (United States)

    Hou, Ling; Li, Wei-Dong; Wang, Fangwei; Eriksson, Olle; Wang, Bao-Tian

    2017-12-01

    We present a systematic investigation of the structural, magnetic, electronic, mechanical, and thermodynamic properties of CmO2 with the local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U approaches. The strong Coulomb repulsion and the spin-orbit coupling (SOC) effects on the lattice structures, electronic density of states, and band gaps are carefully studied, and compared with other A O2 (A =U , Np, Pu, and Am). The ferromagnetic configuration with half-metallic character is predicted to be energetically stable while a charge-transfer semiconductor is predicted for the antiferromagnetic configuration. The elastic constants and phonon spectra show that the fluorite structure is mechanically and dynamically stable. Based on the first-principles phonon density of states, the lattice vibrational energy is calculated using the quasiharmonic approximation. Then, the Gibbs free energy, thermal expansion coefficient, specific heat, and entropy are obtained and compared with experimental data. The mode Grüneisen parameters are presented to analyze the anharmonic properties. The Slack relation is applied to obtain the lattice thermal conductivity in temperature range of 300-1600 K. The phonon group velocities are also calculated to investigate the heat transfer. For all these properties, if available, we compare the results of CmO2 with other A O2 .

  6. Calculation of the form of an equilibrium poloidal magnetic field contained in a polytropic star

    International Nuclear Information System (INIS)

    Brundrit, G.B.; Miketinac, M.J.

    1976-01-01

    This program is designed to integrate the exact equations which determine the distribution of the density of a self-gravitating, axisymmetric polytrope of infinite conductivity containing a poloidal magnetic field. In addition, other properties of an equilibrium configuration such as mass, volume and radius are calculated. The program can also provide at very small extra cost the rates of change of the density with respect to changes of the polytropic index n and the parameter lambda which characterizes the poloidal magnetic field. Mathematically, the problem can be formulated as a boundary value problem for three coupled equations, two of which are second order, non-linear, two-dimensional partial differential equations. The solution is obtained numerically by an adaptation of the Stoeckl's finite difference-finite expansion method. In fact, the present program is a major modification of the program TOROID. The numerical scheme developed in the program is valid for all polytropes whose polytropic index n is greater than or equal to one. The other parameter of the theory, lambda, is unrestricted, i.e. the program permits the study of stars whose matnetic energy is a 'sizeable' percentage of their gravitational energy. Also, the program, with minor modifications, could be used for calculating equilibrium configurations of (a) (uniformly or non-uniformly) rotating polytropes pervaded by poloidal magnetic fields or (b) (rotation) polytropes containing poloidal magnetic fields. However, the greatest use of the present program is expected to arise in attempts to construct equilibrium configurations of polytropes containing mixed poloidal toroidal magnetic fields. (Auth.)

  7. Magnetic fields produced by rotating symmetrical bodies with homogeneous surface charge density

    International Nuclear Information System (INIS)

    Espejel-Morales, R; Murguía-Romero, G; Calles, A; Cabrera-Bravo, E; Morán-López, J L

    2016-01-01

    We present a numerical calculation for the stationary magnetic field produced by different rotating bodies with homogeneous and constant surface charge density. The calculation is done by superposing the magnetic field produced by a set of loops of current which mimic the magnetic field produced by belts of current defined by slices of fixed width. We consider the cases of a sphere, ellipsoids, open and closed cylinders and a combination of these in a dumbbell -like shell. We also plot their magnetic field lines using a technique that make use of the Runge–Kutta fourth-order method. Up to our knowledge, the case of closed cylinders was not calculated before. In contrast to previous results, we find that the magnetic field inside finite hollow bodies is homogeneous only in the case of a sphere. This is consequence of the fact that, for the sphere, the surface of any slice taken perpendicularly to the rotation axis, depends only on its thickness, like in the case of an infinite cylinder. (paper)

  8. Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

    Science.gov (United States)

    Motamarri, Phani; Gavini, Vikram

    2018-04-01

    We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x . These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique [P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127 (2014), 10.1103/PhysRevB.90.115127].

  9. High-throughput density functional calculations to optimize properties and interfacial chemistry of piezoelectric materials

    Science.gov (United States)

    Barr, Jordan A.; Lin, Fang-Yin; Ashton, Michael; Hennig, Richard G.; Sinnott, Susan B.

    2018-02-01

    High-throughput density functional theory calculations are conducted to search through 1572 A B O3 compounds to find a potential replacement material for lead zirconate titanate (PZT) that exhibits the same excellent piezoelectric properties as PZT and lacks both its use of the toxic element lead (Pb) and the formation of secondary alloy phases with platinum (Pt) electrodes. The first screening criterion employed a search through the Materials Project database to find A -B combinations that do not form ternary compounds with Pt. The second screening criterion aimed to eliminate potential candidates through first-principles calculations of their electronic structure, in which compounds with a band gap of 0.25 eV or higher were retained. Third, thermodynamic stability calculations were used to compare the candidates in a Pt environment to compounds already calculated to be stable within the Materials Project. Formation energies below or equal to 100 meV/atom were considered to be thermodynamically stable. The fourth screening criterion employed lattice misfit to identify those candidate perovskites that have low misfit with the Pt electrode and high misfit of potential secondary phases that can be formed when Pt alloys with the different A and B components. To aid in the final analysis, dynamic stability calculations were used to determine those perovskites that have dynamic instabilities that favor the ferroelectric distortion. Analysis of the data finds three perovskites warranting further investigation: CsNb O3 , RbNb O3 , and CsTa O3 .

  10. Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark.

    Science.gov (United States)

    Srebro, Monika; Govind, Niranjan; de Jong, Wibe A; Autschbach, Jochen

    2011-10-13

    Time-dependent density functional theory (TDDFT) computations are performed for 42 organic molecules and three transition metal complexes, with experimental molar optical rotations ranging from 2 to 2 × 10(4) deg cm(2) dmol(-1). The performances of the global hybrid functionals B3LYP, PBE0, and BHLYP, and of the range-separated functionals CAM-B3LYP and LC-PBE0 (the latter being fully long-range corrected), are investigated. The performance of different basis sets is studied. When compared to liquid-phase experimental data, the range-separated functionals do, on average, not perform better than B3LYP and PBE0. Median relative deviations between calculations and experiment range from 25 to 29%. A basis set recently proposed for optical rotation calculations (LPol-ds) on average does not give improved results compared to aug-cc-pVDZ in TDDFT calculations with B3LYP. Individual cases are discussed in some detail, among them norbornenone for which the LC-PBE0 functional produced an optical rotation that is close to available data from coupled-cluster calculations, but significantly smaller in magnitude than the liquid-phase experimental value. Range-separated functionals and BHLYP perform well for helicenes and helicene derivatives. Metal complexes pose a challenge to first-principles calculations of optical rotation.

  11. Density functional theory and evolution algorithm calculations of elastic properties of AlON

    Energy Technology Data Exchange (ETDEWEB)

    Batyrev, I. G.; Taylor, D. E.; Gazonas, G. A.; McCauley, J. W. [U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States)

    2014-01-14

    Different models for aluminum oxynitride (AlON) were calculated using density functional theory and optimized using an evolutionary algorithm. Evolutionary algorithm and density functional theory (DFT) calculations starting from several models of AlON with different Al or O vacancy locations and different positions for the N atoms relative to the vacancy were carried out. The results show that the constant anion model [McCauley et al., J. Eur. Ceram. Soc. 29(2), 223 (2009)] with a random distribution of N atoms not adjacent to the Al vacancy has the lowest energy configuration. The lowest energy structure is in a reasonable agreement with experimental X-ray diffraction spectra. The optimized structure of a 55 atom unit cell was used to construct 220 and 440 atom models for simulation cells using DFT with a Gaussian basis set. Cubic elastic constant predictions were found to approach the experimentally determined AlON single crystal elastic constants as the model size increased from 55 to 440 atoms. The pressure dependence of the elastic constants found from simulated stress-strain relations were in overall agreement with experimental measurements of polycrystalline and single crystal AlON. Calculated IR intensity and Raman spectra are compared with available experimental data.

  12. Rayleigh Scattering Density Measurements, Cluster Theory, and Nucleation Calculations at Mach 10

    Science.gov (United States)

    Balla, R. Jeffrey; Everhart, Joel L.

    2012-01-01

    In an exploratory investigation, quantitative unclustered laser Rayleigh scattering measurements of density were performed in the air in the NASA Langley Research Center's 31 in. Mach 10 wind tunnel. A review of 20 previous years of data in supersonic and Mach 6 hypersonic flows is presented where clustered signals typically overwhelmed molecular signals. A review of nucleation theory and accompanying nucleation calculations are also provided to interpret the current observed lack of clustering. Data were acquired at a fixed stagnation temperature near 990Kat five stagnation pressures spanning 2.41 to 10.0 MPa (350 to 1454 psi) using a pulsed argon fluoride excimer laser and double-intensified charge-coupled device camera. Data averaged over 371 images and 210 pixels along a 36.7mmline measured freestream densities that agree with computed isentropic-expansion densities to less than 2% and less than 6% at the highest and lowest densities, respectively. Cluster-free Mach 10 results are compared with previous clustered Mach 6 and condensation-free Mach 14 results. Evidence is presented indicating vibrationally excited oxygen and nitrogen molecules are absorbed as the clusters form, release their excess energy, and inhibit or possibly reverse the clustering process. Implications for delaying clustering and condensation onset in hypersonic and hypervelocity facilities are discussed.

  13. On the mixing model for calculating the temperature fields in nuclear reactor fuel assemblies

    International Nuclear Information System (INIS)

    Mikhin, V.I.; Zhukov, A.V.

    1985-01-01

    One of the alternatives of the mixing model applied for calculating temperature fields in nuclear reactor fuel assemblies,including the fuel assemblies with nonequilibrium energy-release in fuel element cross section, is consistently described. The equations for both constant and variable values of coolant density and heat capacity are obtained. The mixing model is based on a set of mass, heat and longitudinal momentum balance equations. This set is closed by the ratios connecting the unknown values for gaps between fuel elements with the averaged values for neighbouring channels. The ratios to close momentum and heat balance equations, explaining, in particular, the nonequivalent heat and mass, momentum and mass transfer coefficients, are suggested. The balance equations with variable coolant density and heat capacity are reduced to the form coinciding with those of the similar equations with constant values of these parameters. Application of one of the main ratios of the mixing model relating the coolant transverse overflow in the gaps between fuel elements to the averaged coolant rates (flow rates) in the neighbouring channels is mainly limited by the coolant stabilized flow in the fuel assemblies with regular symmetrical arrangement of elements. Mass transfer coefficients for these elements are experimentally determined. The ratio in the paper is also applicable for calculation of fuel assembly temperature fields with a small relative shift of elements

  14. Interactions between Nanoparticles and Polymer Brushes: Molecular Dynamics Simulations and Self-consistent Field Theory Calculations

    Science.gov (United States)

    Cheng, Shengfeng; Wen, Chengyuan; Egorov, Sergei

    2015-03-01

    Molecular dynamics simulations and self-consistent field theory calculations are employed to study the interactions between a nanoparticle and a polymer brush at various densities of chains grafted to a plane. Simulations with both implicit and explicit solvent are performed. In either case the nanoparticle is loaded to the brush at a constant velocity. Then a series of simulations are performed to compute the force exerted on the nanoparticle that is fixed at various distances from the grafting plane. The potential of mean force is calculated and compared to the prediction based on a self-consistent field theory. Our simulations show that the explicit solvent leads to effects that are not captured in simulations with implicit solvent, indicating the importance of including explicit solvent in molecular simulations of such systems. Our results also demonstrate an interesting correlation between the force on the nanoparticle and the density profile of the brush. We gratefully acknowledge the support of NVIDIA Corporation with the donation of the Tesla K40 GPU used for this research.

  15. Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges.

    Science.gov (United States)

    Lara, A; Riquelme, M; Vöhringer-Martinez, E

    2018-05-11

    Partition coefficients serve in various areas as pharmacology and environmental sciences to predict the hydrophobicity of different substances. Recently, they have also been used to address the accuracy of force fields for various organic compounds and specifically the methylated DNA bases. In this study, atomic charges were derived by different partitioning methods (Hirshfeld and Minimal Basis Iterative Stockholder) directly from the electron density obtained by electronic structure calculations in a vacuum, with an implicit solvation model or with explicit solvation taking the dynamics of the solute and the solvent into account. To test the ability of these charges to describe electrostatic interactions in force fields for condensed phases, the original atomic charges of the AMBER99 force field were replaced with the new atomic charges and combined with different solvent models to obtain the hydration and chloroform solvation free energies by molecular dynamics simulations. Chloroform-water partition coefficients derived from the obtained free energies were compared to experimental and previously reported values obtained with the GAFF or the AMBER-99 force field. The results show that good agreement with experimental data is obtained when the polarization of the electron density by the solvent has been taken into account, and when the energy needed to polarize the electron density of the solute has been considered in the transfer free energy. These results were further confirmed by hydration free energies of polar and aromatic amino acid side chain analogs. Comparison of the two partitioning methods, Hirshfeld-I and Minimal Basis Iterative Stockholder (MBIS), revealed some deficiencies in the Hirshfeld-I method related to the unstable isolated anionic nitrogen pro-atom used in the method. Hydration free energies and partitioning coefficients obtained with atomic charges from the MBIS partitioning method accounting for polarization by the implicit solvation model

  16. A density spike on astrophysical scales from an N-field waterfall transition

    Science.gov (United States)

    Halpern, Illan F.; Hertzberg, Mark P.; Joss, Matthew A.; Sfakianakis, Evangelos I.

    2015-09-01

    Hybrid inflation models are especially interesting as they lead to a spike in the density power spectrum on small scales, compared to the CMB, while also satisfying current bounds on tensor modes. Here we study hybrid inflation with N waterfall fields sharing a global SO (N) symmetry. The inclusion of many waterfall fields has the obvious advantage of avoiding topologically stable defects for N > 3. We find that it also has another advantage: it is easier to engineer models that can simultaneously (i) be compatible with constraints on the primordial spectral index, which tends to otherwise disfavor hybrid models, and (ii) produce a spike on astrophysically large length scales. The latter may have significant consequences, possibly seeding the formation of astrophysically large black holes. We calculate correlation functions of the time-delay, a measure of density perturbations, produced by the waterfall fields, as a convergent power series in both 1 / N and the field's correlation function Δ (x). We show that for large N, the two-point function is ∝Δ2 (| x |) / N and the three-point function is ∝ Δ (| x - y |) Δ (| x |) Δ (| y |) /N2. In accordance with the central limit theorem, the density perturbations on the scale of the spike are Gaussian for large N and non-Gaussian for small N.

  17. High density, high magnetic field concepts for compact fusion reactors

    International Nuclear Information System (INIS)

    Perkins, L.J.

    1996-01-01

    One rather discouraging feature of our conventional approaches to fusion energy is that they do not appear to lend themselves to a small reactor for developmental purposes. This is in contrast with the normal evolution of a new technology which typically proceeds to a full scale commercial plant via a set of graduated steps. Accordingly' several concepts concerned with dense plasma fusion systems are being studied theoretically and experimentally. A common aspect is that they employ: (a) high to very high plasma densities (∼10 16 cm -3 to ∼10 26 cm -3 ) and (b) magnetic fields. If they could be shown to be viable at high fusion Q, they could conceivably lead to compact and inexpensive commercial reactors. At least, their compactness suggests that both proof of principle experiments and development costs will be relatively inexpensive compared with the present conventional approaches. In this paper, the following concepts are considered: (1) The staged Z-pinch, (2) Liner implosion of closed-field-line configurations, (3) Magnetic ''fast'' ignition of inertial fusion targets, (4) The continuous flow Z-pinch

  18. Effect of different level density prescriptions on the calculated neutron nuclear reaction cross sections

    International Nuclear Information System (INIS)

    Garg, S.B.

    1991-01-01

    A detailed investigation is carried out to determine the effect of different level density prescriptions on the computed neutron nuclear data of Ni-58 in the energy range 5-25 MeV. Calculations are performed in the framework of the multistep Hauser-Feshbach statistical theory including the Kalbach exciton model and Brink-Axel giant dipole resonance model for radiative capture. Level density prescriptions considered in this investigation are based on the original Gilbert-Cameron, improved Gilbert-Cameron, backshifted Fermi-gas and the Ignatyuk, et al. approaches. The effect of these prescriptions is discussed, with special reference to (n,p), (n,2n), (n,alpha) and total particle-production cross sections. (author). 17 refs, 8 figs

  19. Application of γ field theory based calculation method to the monitoring of mine nuclear radiation environment

    International Nuclear Information System (INIS)

    Du Yanjun; Liu Qingcheng; Liu Hongzhang; Qin Guoxiu

    2009-01-01

    In order to find the feasibility of calculating mine radiation dose based on γ field theory, this paper calculates the γ radiation dose of a mine by means of γ field theory based calculation method. The results show that the calculated radiation dose is of small error and can be used to monitor mine environment of nuclear radiation. (authors)

  20. Quantum density fluctuations in liquid neon from linearized path-integral calculations

    International Nuclear Information System (INIS)

    Poulsen, Jens Aage; Scheers, Johan; Nyman, Gunnar; Rossky, Peter J.

    2007-01-01

    The Feynman-Kleinert linearized path-integral [J. A. Poulsen et al., J. Chem. Phys. 119, 12179 (2003)] representation of quantum correlation functions is applied to compute the spectrum of density fluctuations for liquid neon at T=27.6 K, p=1.4 bar, and Q vector 1.55 Aa -1 . The calculated spectrum as well as the kinetic energy of the liquid are in excellent agreement with the experiment of Cunsolo et al. [Phys. Rev. B 67, 024507 (2003)

  1. Time-dependent density functional calculation of the energy loss of antiprotons colliding with metallic nanoshells

    International Nuclear Information System (INIS)

    Quijada, M.; Borisov, A.G.; Muino, R.D.

    2008-01-01

    Time-dependent density functional theory is used to study the interaction between antiprotons and metallic nanoshells. The ground state electronic properties of the nanoshell are obtained in the jellium approximation. The energy lost by the antiproton during the collision is calculated and compared to that suffered by antiprotons traveling in metal clusters. The resulting energy loss per unit path length of material in thin nanoshells is larger than the corresponding quantity for clusters. It is shown that the collision process can be interpreted as the antiproton crossing of two nearly bi-dimensional independent metallic systems. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  2. Lattice dynamics calculations based on density-functional perturbation theory in real space

    Science.gov (United States)

    Shang, Honghui; Carbogno, Christian; Rinke, Patrick; Scheffler, Matthias

    2017-06-01

    A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered orbitals as basis functions is demonstrated exemplarily for the all-electron Fritz Haber Institute ab initio molecular simulations (FHI-aims) package. The convergence of the calculations with respect to numerical parameters is carefully investigated and a systematic comparison with finite-difference approaches is performed both for finite (molecules) and extended (periodic) systems. Finally, the scaling tests and scalability tests on massively parallel computer systems demonstrate the computational efficiency.

  3. Application of an analytical method for the field calculation in superconducting magnets

    International Nuclear Information System (INIS)

    Martinelli, G.; Morini, A.

    1983-01-01

    Superconducting magnets are taking on ever-growing importance due to their increasing prospects of utilization in electrical machines, nuclear fusion, MHD conversion and high-energy physics. These magnets are generally composed of cylindrical or saddle coils, while a ferromagnetic shield is generally situated outside them. This paper uses an analytical method for calculating the magnetic field at every point in a superconducting magnet composed of cylindrical or saddle coils. The method takes into account the real lengths and finite thickness of the coils as well as their radial and axial ferromagnetic shields, if present. The values and distribution of the flux density for some superconducting magnets of high dimensions and high magnetic field, composed of cylindrical or saddle coils, are also given. The results obtained with analytical method are compared with those obtained using numerical methods

  4. Modifications of the Fourier approach for magnetic field calculations to include axial shields in superconducting magnets

    International Nuclear Information System (INIS)

    Caldwell, J.

    1984-01-01

    Martinelli and Morini have used an analytical method for calculating values and distribution of the magnetic field in superconducting magnets. Using Fourier series the magnetic field is determined by carrying out a series expansion of the current density distribution of the system of coils. This Fourier method can be modified to include axial iron to a far greater accuracy (for finite permeability) by incorporating the image series approach of Caldwell and Zisserman. Also an exact solution can be obtained for the case of infinite permeability. A comparison of the results derived from the expansion of Martinelli and Morini with the exact solution of Caldwell and Zisserman shows excellent agreement for the iron-free case but the accuracy deteriorates as the permeability μ/sub z/ increases. The exact solution should be used for infinite permeability and also gives satisfactory results for permeability μ/sub z/ >100. A symmetric geometry is used throughout the communication for simplicity of presentation

  5. Study of the accuracy of radiation field calculations in media

    International Nuclear Information System (INIS)

    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

  6. Infrared spectroscopy and density functional calculations on titanium-dinitrogen complexes

    Science.gov (United States)

    Yoo, Hae-Wook; Choi, Changhyeok; Cho, Soo Gyeong; Jung, Yousung; Choi, Myong Yong

    2018-04-01

    Titanium-nitrogen complexes were generated by laser ablated titanium (Ti) atoms and N2 gas molecules in this study. These complexes were isolated on the pre-deposited solid Ar matrix on the pre-cooled KBr window (T ∼ 5.4 K), allowing infrared spectra to be measured. Laser ablation experiments with 15N2 isotope provided distinct isotopic shifts in the infrared spectra that strongly implicated the formation of titanium-nitrogen complexes, Ti(NN)x. Density functional theory (DFT) calculations were employed to investigate the molecular structures, electronic ground state, relative energies, and IR frequencies of the anticipated Ti(NN)x complexes. Based on laser ablation experiments and DFT calculations, we were able to assign multiple Ti(NN)x (x = 1-6) species. Particularly, Ti(NN)5 and Ti(NN)6, which have high nitrogen content, may serve as good precursors in preparing polynitrogens.

  7. The Positronium Radiative Combination Spectrum: Calculation in the Limit of Thermal Positrons and Low Densities

    Science.gov (United States)

    Wallyn, P.; Mahoney, W. A.; Durouchoux, Ph.; Chapuis, C.

    1996-01-01

    We calculate the intensities of the positronium de-excitation lines for two processes: (1) the radiative combination of free thermal electrons and positrons for transitions with principal quantum number n less than 20, and (2) charge exchange between free positrons and hydrogen and helium atoms, restricting our evaluation to the Lyman-alpha line. We consider a low-density medium modeled by the case A assumption of Baker & Menzel and use the "nL method" of Pengelly to calculate the absolute intensities. We also evaluate the positronium fine and hyperfine intensities and show that these transitions are in all cases much weaker than positronium de-excitation lines in the same wavelength range. We also extrapolate our positronium de-excitation intensities to the submillimeter, millimeter, and centimeter wavelengths. Our results favor the search of infrared transitions of positronium lines for point sources when the visual extinction A, is greater than approx. 5.

  8. Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines

    International Nuclear Information System (INIS)

    Jia, Weile; Fu, Jiyun; Cao, Zongyan; Wang, Long; Chi, Xuebin; Gao, Weiguo; Wang, Lin-Wang

    2013-01-01

    Plane wave pseudopotential (PWP) density functional theory (DFT) calculation is the most widely used method for material simulations, but its absolute speed stagnated due to the inability to use large scale CPU based computers. By a drastic redesign of the algorithm, and moving all the major computation parts into GPU, we have reached a speed of 12 s per molecular dynamics (MD) step for a 512 atom system using 256 GPU cards. This is about 20 times faster than the CPU version of the code regardless of the number of CPU cores used. Our tests and analysis on different GPU platforms and configurations shed lights on the optimal GPU deployments for PWP-DFT calculations. An 1800 step MD simulation is used to study the liquid phase properties of GaInP

  9. A massively-parallel electronic-structure calculations based on real-space density functional theory

    International Nuclear Information System (INIS)

    Iwata, Jun-Ichi; Takahashi, Daisuke; Oshiyama, Atsushi; Boku, Taisuke; Shiraishi, Kenji; Okada, Susumu; Yabana, Kazuhiro

    2010-01-01

    Based on the real-space finite-difference method, we have developed a first-principles density functional program that efficiently performs large-scale calculations on massively-parallel computers. In addition to efficient parallel implementation, we also implemented several computational improvements, substantially reducing the computational costs of O(N 3 ) operations such as the Gram-Schmidt procedure and subspace diagonalization. Using the program on a massively-parallel computer cluster with a theoretical peak performance of several TFLOPS, we perform electronic-structure calculations for a system consisting of over 10,000 Si atoms, and obtain a self-consistent electronic-structure in a few hundred hours. We analyze in detail the costs of the program in terms of computation and of inter-node communications to clarify the efficiency, the applicability, and the possibility for further improvements.

  10. Sr_2SmNbO_6 perovskite: Synthesis, characterization and density functional theory calculations

    International Nuclear Information System (INIS)

    Dutta, Alo; Mukhopadhyay, P.K.; Sinha, T.P.; Shannigrahi, Santiranjan; Himanshu, A.K.; Sen, Pintu; Bandyopadhyay, S.K.

    2016-01-01

    The density functional theory (DFT) under the generalized gradient approximation (GGA) has been used to investigate the electronic structure of double perovskite oxide Sr_2SmNbO_6 synthesized by the solid-state reaction technique. The Rietveld refinement of the X-ray diffraction pattern of the sample shows the monoclinic P2_1/n phase at room temperature. The X-ray photoemission spectrum (XPS) of the material is collected in the energy window of 0–1200 eV. The chemical shift of the constituent elements calculated from the core level XPS spectra is used to analyze the covalency between the O anion and Sm/Nb cations. The valence band (VB) XPS spectrum is compared with the calculated VB spectrum using partial density of states in a standard way. The Raman spectrum is employed to investigate the phonon modes of the material in the monoclinic phase. Lorentzian lines are used to fit the experimental Raman spectrum, which present 24 phonon modes corresponding to the stretching and banding of NbO_6/SmO_6 octahedra and translational motion of Sr along the Sr−O bond. The discrepancy between the measured and calculated band gap values has been removed by applying modified Becke-Johnson (mBJ) potential in the DFT calculations. The experimental optical band gap obtained from the UV–visible reflectance spectrum is found to be 3.42 eV, which is well matched with the DFT calculated value of 3.2 eV, and suggests the semiconducting nature of the material. The real (ε′) and imaginary (ε″) parts of the optical dielectric constant as a function of energy along the x-, y- and z-polarization directions using mBJ potential are calculated. The collective vibrational modes of the atoms, the Born effective charge of the ions and their effect on the static dielectric constant of the material are studied using DFT. The calculated value of static dielectric constant for SSN is found to be 41.3. - Highlights: • Electronic structure and dynamical properties of Sr_2SmNbO_6 (SSN

  11. Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

    Energy Technology Data Exchange (ETDEWEB)

    Roemelt, Michael, E-mail: michael.roemelt@theochem.rub.de [Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany and Max-Planck Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany)

    2015-07-28

    Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.

  12. IMPACT OF A REALISTIC DENSITY STRATIFICATION ON A SIMPLE SOLAR DYNAMO CALCULATION

    Energy Technology Data Exchange (ETDEWEB)

    Cardoso, Elisa; Lopes, Ilidio, E-mail: ilidio.lopes@ist.utl.pt [Centro Multidisciplinar de Astrofisica, Instituto Superior Tecnico, Av. Rovisco Pais, 1049-001 Lisboa (Portugal)

    2012-09-20

    In our Sun, the magnetic cycle is driven by the dynamo action occurring inside the convection zone, beneath the surface. Rotation couples with plasma turbulent motions to produce organized magnetic fields that erupt at the surface and undergo relatively regular cycles of polarity reversal. Among others, the axisymmetric dynamo models have been proved to be a quite useful tool to understand the dynamical processes responsible for the evolution of the solar magnetic cycle and the formation of the sunspots. Here, we discuss the role played by the radial density stratification on the critical layers of the Sun on the solar dynamo. The current view is that a polytropic description of the density stratification from beneath the tachocline region up to the Sun's surface is sufficient for the current precision of axisymmetric dynamo models. In this work, by using an up-to-date density profile obtained from a standard solar model, which is itself consistent with helioseismic data, we show that the detailed peculiarities of the density in critical regions of the Sun's interior, such as the tachocline, the base of the convection zone, the layers of partial ionization of hydrogen and helium, and the super-adiabatic layer, play a non-negligible role on the evolution of the solar magnetic cycle. Furthermore, we found that the chemical composition of the solar model plays a minor role in the formation and evolution of the solar magnetic cycle.

  13. IMPACT OF A REALISTIC DENSITY STRATIFICATION ON A SIMPLE SOLAR DYNAMO CALCULATION

    International Nuclear Information System (INIS)

    Cardoso, Elisa; Lopes, Ilídio

    2012-01-01

    In our Sun, the magnetic cycle is driven by the dynamo action occurring inside the convection zone, beneath the surface. Rotation couples with plasma turbulent motions to produce organized magnetic fields that erupt at the surface and undergo relatively regular cycles of polarity reversal. Among others, the axisymmetric dynamo models have been proved to be a quite useful tool to understand the dynamical processes responsible for the evolution of the solar magnetic cycle and the formation of the sunspots. Here, we discuss the role played by the radial density stratification on the critical layers of the Sun on the solar dynamo. The current view is that a polytropic description of the density stratification from beneath the tachocline region up to the Sun's surface is sufficient for the current precision of axisymmetric dynamo models. In this work, by using an up-to-date density profile obtained from a standard solar model, which is itself consistent with helioseismic data, we show that the detailed peculiarities of the density in critical regions of the Sun's interior, such as the tachocline, the base of the convection zone, the layers of partial ionization of hydrogen and helium, and the super-adiabatic layer, play a non-negligible role on the evolution of the solar magnetic cycle. Furthermore, we found that the chemical composition of the solar model plays a minor role in the formation and evolution of the solar magnetic cycle.

  14. Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems.

    Science.gov (United States)

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

    2013-12-27

    A four-component relativistic method for the calculation of NMR shielding constants of paramagnetic doublet systems has been developed and implemented in the ReSpect program package. The method uses a Kramer unrestricted noncollinear formulation of density functional theory (DFT), providing the best DFT framework for property calculations of open-shell species. The evaluation of paramagnetic nuclear magnetic resonance (pNMR) tensors reduces to the calculation of electronic g tensors, hyperfine coupling tensors, and NMR shielding tensors. For all properties, modern four-component formulations were adopted. The use of both restricted kinetically and magnetically balanced basis sets along with gauge-including atomic orbitals ensures rapid basis-set convergence. These approaches are exact in the framework of the Dirac-Coulomb Hamiltonian, thus providing useful reference data for more approximate methods. Benchmark calculations on Ru(III) complexes demonstrate good performance of the method in reproducing experimental data and also its applicability to chemically relevant medium-sized systems. Decomposition of the temperature-dependent part of the pNMR tensor into the traditional contact and pseudocontact terms is proposed.

  15. Fragment approach to constrained density functional theory calculations using Daubechies wavelets

    International Nuclear Information System (INIS)

    Ratcliff, Laura E.; Genovese, Luigi; Mohr, Stephan; Deutsch, Thierry

    2015-01-01

    In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix of the system can be projected. In this paper, we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e., without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments

  16. Radiative corrections in supersymmetry and application to relic density calculation beyond leading order

    International Nuclear Information System (INIS)

    Chalons, G.

    2010-07-01

    This thesis focuses on the evaluation of supersymmetric radiative corrections for processes involved in the calculation of the relic density of dark matter, in the MSSM (Minimal Supersymmetric Standard Model) and the standard cosmological scenario, as well as the impact of the choice renormalisation scheme in the neutralino/chargino sector based on the measure of three physical masses. This study has been carried out with the help of an automatic program dedicated the the computation of physical observables at one-loop in the MSSM, called SloopS. For the relic density calculation we investigated scenarios where the most studied dark matter candidate, the neutralino, annihilates into gauge boson pair. We covered cases where its mass was of the order of hundreds of GeV to 2 TeV. The full set of electroweak and strong corrections has been taken into account, involved in sub-leading channels with quarks. In the case of very heavy neutralinos, two important effects were outlined: the Sommerfeld enhancement due to massive gauge bosons and maybe even more important some corrections of Sudakov type. (authors)

  17. Accurate density-functional calculations on large systems: Fullerenes and magnetic clusters

    International Nuclear Information System (INIS)

    Dunlap, B.I.

    1996-01-01

    Efforts to accurately compute all-electron density-functional energies for large molecules and clusters using Gaussian basis sets will be reviewed. The foundation of this effort, variational fitting, will be described and followed by three applications of the method. The first application concerns fullerenes. When first discovered, C 60 is quite unstable relative to the higher fullerenes. In addition, to raising questions about the relative abundance of the various fullerenes, this work conflicted with the then state-of-the art density-funcitonal calculations on crystalline graphite. Now high accuracy molecular and band structure calculations are in fairly good agreement. Second, we have used these methods to design transition metal clusters having the highest magnetic moment by maximizing the symmetry-required degeneracy of the one-electron orbitals. Most recently, we have developed accurate, variational generalized-gradient approximation (GGA) forces for use in geometry optimization of clusters and in molecular-dynamics simulations of friction. The GGA optimized geometries of a number of large clusters will be given

  18. Fragment approach to constrained density functional theory calculations using Daubechies wavelets

    Energy Technology Data Exchange (ETDEWEB)

    Ratcliff, Laura E., E-mail: lratcliff@anl.gov [Argonne Leadership Computing Facility, Argonne National Laboratory, Lemont, Illinois 60439 (United States); Université de Grenoble Alpes, CEA, INAC-SP2M, L-Sim, F-38000 Grenoble (France); Genovese, Luigi; Mohr, Stephan; Deutsch, Thierry [Université de Grenoble Alpes, CEA, INAC-SP2M, L-Sim, F-38000 Grenoble (France)

    2015-06-21

    In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix of the system can be projected. In this paper, we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e., without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments.

  19. Calculation of induced current densities and specific absorption rates (SAR) for pregnant women exposed to hand-held metal detectors

    International Nuclear Information System (INIS)

    Kainz, Wolfgang; Chan, Dulciana D; Casamento, Jon P; Bassen, Howard I

    2003-01-01

    The finite difference time domain (FDTD) method in combination with a well established frequency scaling method was used to calculate the internal fields and current densities induced in a simple model of a pregnant woman and her foetus, when exposed to hand-held metal detectors. The pregnant woman and foetus were modelled using a simple semi-heterogeneous model in 10 mm resolution, consisting of three different types of tissue. The model is based on the scanned shape of a pregnant woman in the 34th gestational week. Nine different representative models of hand-held metal detectors operating in the frequency range from 8 kHz to 2 MHz were evaluated. The metal detectors were placed directly on the abdomen of the computational model with a spacing of 1 cm. Both the induced current density and the specific absorption rate (SAR) are well below the recommended limits for exposure of the general public published in the ICNIRP Guidelines and the IEEE C95.1 Standard. The highest current density is 8.3 mA m -2 and the highest SAR is 26.5 μW kg -1 . Compared to the limits for the induced current density recommended in the ICNIRP Guidelines, a minimum safety factor of 3 exists. Compared to the IEEE C95.1 Standard, a safety factor of 60,000 for the specific absorption rate was found. Based on the very low specific absorption rate and an induced current density below the recommended exposure limits, significant temperature rise or nerve stimulation in the pregnant woman or in the foetus can be excluded

  20. Density functional studies: First principles and semiempirical calculations of clusters and surfaces

    International Nuclear Information System (INIS)

    Sinnott, S.B.

    1993-01-01

    In the research presented here, various theoretical electronic structure techniques are utilized to analyze widely different systems from silicon clusters to transition metal solids and surfaces. For the silicon clusters, first principles density functional methods are used to investigate Si N for N = 2-8. The goal is to understand the different types of bonding that can occur in such small clusters where the coordination of the atoms differs substantially from that of the stable bulk tetrahedral bonding. Such uncoordinated structures can provide a good test of more approximate theories that can be used eventually to model silicon surfaces, of obvious technological importance. For the transition metal systems, non-self-consistent electronic structure methods are used to provide an understanding of the driving force for surface relaxations. An in-depth analysis of the results is presented and the physical basis of surface relaxation within the theory is discussed. In addition, the limitations inherent in calculations of metal surface relaxation are addressed. Finally, in an effort to increase understanding of approximate methods, a novel non-self-consistent density functional electronic structure method is developed that is ∼1000 times faster computationally than more sophisticated methods. This new method is tested for a variety of systems including diatomics, mixed clusters, surfaces and bulk lattices. The strengths and weaknesses of the new theory are discussed in detail, leading to greater understanding of non-self-consistent density functional theories as a whole

  1. Different elution modes and field programming in gravitational field-flow fractionation: Field programming using density and viscosity gradients

    Czech Academy of Sciences Publication Activity Database

    Plocková, Jana; Chmelík, Josef

    2006-01-01

    Roč. 1118, č. 2 (2006), s. 253-260 ISSN 0021-9673 R&D Projects: GA MZe QD1005 Institutional research plan: CEZ:AV0Z40310501 Keywords : gravitational field flow fractionation * focusing elution mode * carrier liquid density Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 3.554, year: 2006

  2. Home Field Advantage Calculation for Physical Education and Sport Students

    Science.gov (United States)

    Inan, Tugbay

    2018-01-01

    It is a well-established fact that playing at home field is an advantageous condition for professional sport teams. For this reason, the home field advantage in team sports is an important issue to be explored. It is also one of the different topics that physical education and sports students can use when they want to perform performance analysis…

  3. Model calculation of the scanned field enhancement factor of CNTs

    International Nuclear Information System (INIS)

    Ahmad, Amir; Tripathi, V K

    2006-01-01

    The field enhancement factor of a carbon nanotube (CNT) placed in a cluster of CNTs is smaller than an isolated CNT because the electric field on one tube is screened by neighbouring tubes. This screening depends on the length of the CNTs and the spacing between them. We have derived an expression to compute the field enhancement factor of CNTs under any positional distribution of CNTs using a model of a floating sphere between parallel anode and cathode plates. Using this expression we can compute the field enhancement factor of a CNT in a cluster (non-uniformly distributed CNTs). This expression is used to compute the field enhancement factor of a CNT in an array (uniformly distributed CNTs). Comparison has been shown with experimental results and existing models

  4. Monte Carlo Calculation of the Radiation Field at Aircraft Altitudes

    Energy Technology Data Exchange (ETDEWEB)

    Roesler, Stefan

    2001-08-24

    Energy spectra of secondary cosmic rays are calculated for aircraft altitudes and a discrete set of solar modulation parameters and rigidity cutoff values covering all possible conditions. The calculations are based on the Monte Carlo code FLUKA and on the most recent information on the interstellar cosmic ray flux including a detailed model of solar modulation. Results are compared to a large variety of experimental data obtained on ground and aboard of aircrafts and balloons, such as neutron, proton, and muon spectra and yields of charged particles. Furthermore, particle fluence is converted into ambient dose equivalent and effective dose and the dependence of these quantities on height above sea level, solar modulation, and geographic location is studied. Finally, calculated dose equivalent is compared to results of comprehensive measurements performed aboard of aircrafts.

  5. Large Field Visualization with Demand-Driven Calculation

    Science.gov (United States)

    Moran, Patrick J.; Henze, Chris

    1999-01-01

    We present a system designed for the interactive definition and visualization of fields derived from large data sets: the Demand-Driven Visualizer (DDV). The system allows the user to write arbitrary expressions to define new fields, and then apply a variety of visualization techniques to the result. Expressions can include differential operators and numerous other built-in functions, ail of which are evaluated at specific field locations completely on demand. The payoff of following a demand-driven design philosophy throughout becomes particularly evident when working with large time-series data, where the costs of eager evaluation alternatives can be prohibitive.

  6. Calculations with the quasirelativistic local-spin-density-functional theory for high-Z atoms

    International Nuclear Information System (INIS)

    Guo, Y.; Whitehead, M.A.

    1988-01-01

    The generalized-exchange local-spin-density-functional theory (LSD-GX) with relativistic corrections of the mass velocity and Darwin terms has been used to calculate statistical total energies for the neutral atoms, the positive ions, and the negative ions for high-Z elements. The effect of the correlation and relaxation correction on the statistical total energy is discussed. Comparing the calculated results for the ionization potentials and electron affinities for the atoms (atomic number Z from 37 to 56 and 72 to 80) with experiment, shows that for the atoms rubidium to barium both the LSD-GX and the quasirelativistic LSD-GX, with self-interaction correction, Gopinathan, Whitehead, and Bogdanovic's Fermi-hole parameters [Phys. Rev. A 14, 1 (1976)], and Vosko, Wilk, and Nusair's correlation correction [Can. J. Phys. 58, 1200 (1980)], are very good methods for calculating ionization potentials and electron affinities. For the atoms hafnium to mercury the relativistic effect has to be considered

  7. Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements.

    Science.gov (United States)

    Weck, Philippe F; Kim, Eunja; Wang, Yifeng; Kruichak, Jessica N; Mills, Melissa M; Matteo, Edward N; Pellenq, Roland J-M

    2017-08-01

    Molecular structures of kerogen control hydrocarbon production in unconventional reservoirs. Significant progress has been made in developing model representations of various kerogen structures. These models have been widely used for the prediction of gas adsorption and migration in shale matrix. However, using density functional perturbation theory (DFPT) calculations and vibrational spectroscopic measurements, we here show that a large gap may still remain between the existing model representations and actual kerogen structures, therefore calling for new model development. Using DFPT, we calculated Fourier transform infrared (FTIR) spectra for six most widely used kerogen structure models. The computed spectra were then systematically compared to the FTIR absorption spectra collected for kerogen samples isolated from Mancos, Woodford and Marcellus formations representing a wide range of kerogen origin and maturation conditions. Limited agreement between the model predictions and the measurements highlights that the existing kerogen models may still miss some key features in structural representation. A combination of DFPT calculations with spectroscopic measurements may provide a useful diagnostic tool for assessing the adequacy of a proposed structural model as well as for future model development. This approach may eventually help develop comprehensive infrared (IR)-fingerprints for tracing kerogen evolution.

  8. Calculations of the electronic density of states and conductivity consistent with the generalized optical theorem

    International Nuclear Information System (INIS)

    Oosten, A.B. van; Geertsma, W.

    1985-01-01

    In order to study density of states (DOS) effects on the resistivity of liquid metals and alloys we derive a set of integral equations for these quantities so that this set satisfies the generalized optical theorem. The DOS is calculated up to second order in the scattering potential using renormalized propagators. The theory is applicable to weak scattering systems, for example, alkali and alkaline earth metals and, for example, to Li-Pb alloys for compositions where the mean free path is much larger that the average interatomic distance. From our numerical results we conclude that the Ziman equation for the resistivity should be multiplied by g 2 =N 2 (Esub(F))/N 2 sub(O)(Esub(F)) where N(Esub(F)) is the DOS at the Fermi level as calculated in our model and Nsub(O)(Esub(F)) is the free electron DOS. This solves the long standing problem of whether or not one should correct the Ziman equation by an effective mass correction. Our model is only valid for alloys consisting of atoms with a small difference in electronegativity. This is clearly shown in the results for the liquid Li-Pb system. Some of the existing resistivity theories for weak and intermediate scattering are examined in the light of our calculations. (author)

  9. Accurate magnetic field calculations for contactless energy transfer coils

    OpenAIRE

    Sonntag, C.L.W.; Spree, M.; Lomonova, E.A.; Duarte, J.L.; Vandenput, A.J.A.

    2007-01-01

    In this paper, a method for estimating the magnetic field intensity from hexagon spiral windings commonly found in contactless energy transfer applications is presented. The hexagonal structures are modeled in a magneto-static environment using Biot-Savart current stick vectors. The accuracy of the models are evaluated by mapping the current sticks and the hexagon spiral winding tracks to a local twodimensional plane, and comparing their two-dimensional magnetic field intensities. The accurac...

  10. Accounting for chemical kinetics in field scale transport calculations

    International Nuclear Information System (INIS)

    Bryan, N.D.

    2005-01-01

    The modelling of column experiments has shown that the humic acid mediated transport of metal ions is dominated by the non-exchangeable fraction. Metal ions enter this fraction via the exchangeable fraction, and may transfer back again. However, in both directions these chemical reactions are slow. Whether or not a kinetic description of these processes is required during transport calculations, or an assumption of local equilibrium will suffice, will depend upon the ratio of the reaction half-time to the residence time of species within the groundwater column. If the flow rate is sufficiently slow or the reaction sufficiently fast then the assumption of local equilibrium is acceptable. Alternatively, if the reaction is sufficiently slow (or the flow rate fast), then the reaction may be 'decoupled', i.e. removed from the calculation. These distinctions are important, because calculations involving chemical kinetics are computationally very expensive, and should be avoided wherever possible. In addition, column experiments have shown that the sorption of humic substances and metal-humate complexes may be significant, and that these reactions may also be slow. In this work, a set of rules is presented that dictate when the local equilibrium and decoupled assumptions may be used. In addition, it is shown that in all cases to a first approximation, the behaviour of a kinetically controlled species, and in particular its final distribution against distance at the end of a calculation, depends only upon the ratio of the reaction first order rate to the residence time, and hence, even in the region where the simplifications may not be used, the behaviour is predictable. In this way, it is possible to obtain an estimate of the migration of these species, without the need for a complex transport calculation. (orig.)

  11. Density functional calculation of the electronic and magnetic properties of α-CoV2O6

    Science.gov (United States)

    Saul, Andres; Radtke, Guillaume

    2012-02-01

    In this work, the magnetic properties of the low dimensional α-CoV2O6 system have been investigated using density-functional calculations. This system is constituted of CoO6 octahedra connected by the edges and forming one dimensional linear chains. The experimental magnetization curves recorded at very low temperature show a surprising magnetization plateau at one-third of the saturation magnetization and a strong anisotropy. The estimated Co magnetic moment is large reaching a value of 4.5 μB suggesting a large orbital contribution. Our calculations show that three different magnetic configurations for the Co are possible, the lowest energy one being a high spin configuration in agreement with the S=3/2 character of the Co+2 ion observed in this compound. Spin-orbit interactions have been included in order to calculate the magnetic anisotropy and the orbital contribution to the magnetic moment. The results are discussed in terms of crystal field splitting of the 3d orbital and a tight-binding Hamiltonian. Using a broken-symmetry formalism we have evaluated the effective exchange interactions of the Heisenberg Hamiltonian. They allow us to propose the magnetic structures corresponding to the ground state and to the observed magnetization plateaus.

  12. Nature of adsorption on TiC(111) investigated with density-functional calculations

    Science.gov (United States)

    Ruberto, Carlo; Lundqvist, Bengt I.

    2007-06-01

    Extensive density-functional calculations are performed for chemisorption of atoms in the three first periods (H, B, C, N, O, F, Al, Si, P, S, and Cl) on the polar TiC(111) surface. Calculations are also performed for O on TiC(001), for full O(1×1) monolayer on TiC(111), as well as for bulk TiC and for the clean TiC(111) and (001) surfaces. Detailed results concerning atomic structures, energetics, and electronic structures are presented. For the bulk and the clean surfaces, previous results are confirmed. In addition, detailed results are given on the presence of C-C bonds in the bulk and at the surface, as well as on the presence of a Ti-based surface resonance (TiSR) at the Fermi level and of C-based surface resonances (CSR’s) in the lower part of the surface upper valence band. For the adsorption, adsorption energies Eads and relaxed geometries are presented, showing great variations characterized by pyramid-shaped Eads trends within each period. An extraordinarily strong chemisorption is found for the O atom, 8.8eV /adatom. On the basis of the calculated electronic structures, a concerted-coupling model for the chemisorption is proposed, in which two different types of adatom-substrate interactions work together to provide the obtained strong chemisorption: (i) adatom-TiSR and (ii) adatom-CSR’s. This model is used to successfully describe the essential features of the calculated Eads trends. The fundamental nature of this model, based on the Newns-Anderson model, should make it apt for general application to transition-metal carbides and nitrides and for predictive purposes in technological applications, such as cutting-tool multilayer coatings and MAX phases.

  13. SU-E-T-470: Importance of HU-Mass Density Calibration Technique in Proton Pencil Beam Dose Calculation

    Energy Technology Data Exchange (ETDEWEB)

    Penfold, S; Miller, A [University of Adelaide, Adelaide, SA (Australia)

    2015-06-15

    Purpose: Stoichiometric calibration of Hounsfield Units (HUs) for conversion to proton relative stopping powers (RStPs) is vital for accurate dose calculation in proton therapy. However proton dose distributions are not only dependent on RStP, but also on relative scattering power (RScP) of patient tissues. RScP is approximated from material density but a stoichiometric calibration of HU-density tables is commonly neglected. The purpose of this work was to quantify the difference in calculated dose of a commercial TPS when using HU-density tables based on tissue substitute materials and stoichiometric calibrated ICRU tissues. Methods: Two HU-density calibration tables were generated based on scans of the CIRS electron density phantom. The first table was based directly on measured HU and manufacturer quoted density of tissue substitute materials. The second was based on the same CT scan of the CIRS phantom followed by a stoichiometric calibration of ICRU44 tissue materials. The research version of Pinnacle{sup 3} proton therapy was used to compute dose in a patient CT data set utilizing both HU-density tables. Results: The two HU-density tables showed significant differences for bone tissues; the difference increasing with increasing HU. Differences in density calibration table translated to a difference in calculated RScP of −2.5% for ICRU skeletal muscle and 9.2% for ICRU femur. Dose-volume histogram analysis of a parallel opposed proton therapy prostate plan showed that the difference in calculated dose was negligible when using the two different HU-density calibration tables. Conclusion: The impact of HU-density calibration technique on proton therapy dose calculation was assessed. While differences were found in the calculated RScP of bony tissues, the difference in dose distribution for realistic treatment scenarios was found to be insignificant.

  14. Calculating the Maximum Density of the Surface Packing of Ions in Ionic Liquids

    Science.gov (United States)

    Kislenko, S. A.; Moroz, Yu. O.; Karu, K.; Ivaništšev, V. B.; Fedorov, M. V.

    2018-05-01

    The maximum density of monolayer packing on a graphene surface is calculated by means of molecular dynamics (MD) for ions of characteristic size and symmetry: 1-butyl-3-methylimidazolium [BMIM]+, tetrabutylammonium [TBA]+, tetrafluoroborate [BF4]-, dicyanamide [DCA]-, and bis(trifluoromethane) sulfonimide [TFSI]-. The characteristic orientations of ions in a closely packed monolayer are found. It is shown that the formation of a closely packed monolayer is possible for [DCA]- and [BF4]- anions only at surface charges that exceed the limit of the electrochemical stability of the corresponding ionic liquids. For the [TBA]+ cation, a monolayer structure can be observed at the charge of nearly 30 μC/cm2 attainable in electrochemical experiment.

  15. Some features of excited states density matrix calculation and their pairing relations in conjugated systems

    International Nuclear Information System (INIS)

    Giambiagi, M.S. de; Giambiagi, M.

    1982-01-01

    Direct PPP-type calculations of self-consistent (SC) density matrices for excited states are described and the corresponding 'thawn' molecular orbitals (MO) are discussed. Special attention is addressed to particular solutions arising in conjugated systems of a certain symmetry, and to their chemical implications. The U(2) and U(3) algebras are applied respectively to the 4-electron and 6-electron cases: a natural separation of excited states in different cases follows. A simple approach to the convergence problem for excited states is given. The complementarity relations, an alternative formulation of the pairing theorem valid for heteromolecules and non-alternant systems, allow some fruitful experimental applications. Together with the extended pairing relations shown here, they may help to rationalize general trends. (Author) [pt

  16. Optimal catalyst curves: Connecting density functional theory calculations with industrial reactor design and catalyst selection

    DEFF Research Database (Denmark)

    Jacobsen, C.J.H.; Dahl, Søren; Boisen, A.

    2002-01-01

    For ammonia synthesis catalysts a volcano-type relationship has been found experimentally. We demonstrate that by combining density functional theory calculations with a microkinetic model the position of the maximum of the volcano curve is sensitive to the reaction conditions. The catalytic...... ammonia synthesis activity, to a first approximation, is a function only of the binding energy of nitrogen to the catalyst. Therefore, it is possible to evaluate which nitrogen binding energy is optimal under given reaction conditions. This leads to the concept of optimal catalyst curves, which illustrate...... the nitrogen binding energies of the optimal catalysts at different temperatures, pressures, and synthesis gas compositions. Using this concept together with the ability to prepare catalysts with desired binding energies it is possible to optimize the ammonia process. In this way a link between first...

  17. Identifying Tm-C82 isomers with density functional theory calculations

    International Nuclear Information System (INIS)

    Zheng Limin; He Hongqing; Yang Minghui; Zeng Qun; Yang Mingli

    2010-01-01

    Density functional theory calculations have been performed to study the geometrical and electronic properties of endohedral metallofullerene Tm-C 82 isomers. Three energetically favorable isomers (with C s , C 2 and C 2v symmetry, respectively) are identified which are consistent with the nuclear magnetic resonance (NMR) observations. The simulated ultraviolet photoelectron spectra (UPS) based on the three structures agree well with the measurements. Particularly, the parent cage of the experimentally observed Tm-C 82 isomer with C s symmetry is newly assigned, which matches the experiments better than early assignments. In addition, strong interaction between an endohedral Tm atom and the C 82 cage is discussed and is thought to be responsible for the dramatic change in the relative stability of C 82 isomers when Tm is encapsulated.

  18. Density of states calculations and multiple-scattering theory for photons

    International Nuclear Information System (INIS)

    Moroz, A.

    1994-05-01

    The density of states for a finite or an infinite cluster of scatterers in the case of both, electrons and photons, can be represented in a general form as the sum over all Krein-Friedel contributions of individual scatterers and a contribution due to the presence of multiple scatterers. The latter is given by the sum over all periodic orbits between different scatterers. General three dimensional multiple-scattering theory for electromagnetic waves in the presence of scatterers of arbitrary shape is presented. Vector structure constants are calculated and general rules for obtaining them from known scalar structure constants are given. The KKR equations for photons are explicitly written down. (author). 22 refs., 2 figs

  19. Oscillations of the static meson fields at finite baryon density

    International Nuclear Information System (INIS)

    Florkowski, W.; Friman, B.; Technische Hochschule Darmstadt

    1996-04-01

    The spatial dependence of static meson correlation functions at finite baryon density is studied in the Nambu-Jona-Lasinio model. In contrast to the finite temperature case, we find that the correlation functions at finite density are not screened but exhibit long-range oscillations. The observed phenomenon is analogous to the Friedel oscillations in a degenerate electron gas. (orig.)

  20. Determination of the structures of small gold clusters on stepped magnesia by density functional calculations.

    Science.gov (United States)

    Damianos, Konstantina; Ferrando, Riccardo

    2012-02-21

    The structural modifications of small supported gold clusters caused by realistic surface defects (steps) in the MgO(001) support are investigated by computational methods. The most stable gold cluster structures on a stepped MgO(001) surface are searched for in the size range up to 24 Au atoms, and locally optimized by density-functional calculations. Several structural motifs are found within energy differences of 1 eV: inclined leaflets, arched leaflets, pyramidal hollow cages and compact structures. We show that the interaction with the step clearly modifies the structures with respect to adsorption on the flat defect-free surface. We find that leaflet structures clearly dominate for smaller sizes. These leaflets are either inclined and quasi-horizontal, or arched, at variance with the case of the flat surface in which vertical leaflets prevail. With increasing cluster size pyramidal hollow cages begin to compete against leaflet structures. Cage structures become more and more favourable as size increases. The only exception is size 20, at which the tetrahedron is found as the most stable isomer. This tetrahedron is however quite distorted. The comparison of two different exchange-correlation functionals (Perdew-Burke-Ernzerhof and local density approximation) show the same qualitative trends. This journal is © The Royal Society of Chemistry 2012

  1. Density Functional Theory Calculations of the Quantum Capacitance of Graphene Oxide as a Supercapacitor Electrode.

    Science.gov (United States)

    Song, Ce; Wang, Jinyan; Meng, Zhaoliang; Hu, Fangyuan; Jian, Xigao

    2018-03-31

    Graphene oxide has become an attractive electrode-material candidate for supercapacitors thanks to its higher specific capacitance compared to graphene. The quantum capacitance makes relative contributions to the specific capacitance, which is considered as the major limitation of graphene electrodes, while the quantum capacitance of graphene oxide is rarely concerned. This study explores the quantum capacitance of graphene oxide, which bears epoxy and hydroxyl groups on its basal plane, by employing density functional theory (DFT) calculations. The results demonstrate that the total density of states near the Fermi level is significantly enhanced by introducing oxygen-containing groups, which is beneficial for the improvement of the quantum capacitance. Moreover, the quantum capacitances of the graphene oxide with different concentrations of these two oxygen-containing groups are compared, revealing that more epoxy and hydroxyl groups result in a higher quantum capacitance. Notably, the hydroxyl concentration has a considerable effect on the capacitive behavior. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Calculation of radiation attenuation coefficients, effective atomic numbers and electron densities for some building materials

    International Nuclear Information System (INIS)

    Damla, N.; Baltas, H.; Celik, A.; Kiris, E.; Cevik, U.

    2008-01-01

    Some building materials, regularly used in Turkey, such as sand, cement, gas concrete (lightweight, aerated concrete), tile and brick, have been investigated in terms of mass attenuation coefficient, effective atomic, numbers (Z eff ), effective electron densities (N e ) and photon interaction cross section (σ a ) at 14 different energies from 81- to 1332-keV gamma-ray energies. The gamma rays were detected by using gamma-ray spectroscopy, a High Purity Germanium (HPGe) detector. The elemental compositions of samples were analysed using an energy dispersive X-ray fluorescence spectrometer. Mass attenuation coefficients of these samples have been compared with tabulations based upon the results of WinXcom. The theoretical mass attenuation coefficients were estimated using the mixture rule and the experimental values of investigated parameters were compared with the calculated values. The agreement of measured values of mass attenuation coefficient, effective atomic numbers, effective electron densities and photon interaction cross section with the theory has been found to be quite satisfactory. (authors)

  3. Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene

    Science.gov (United States)

    Kadioglu, Yelda; Santana, Juan A.; Özaydin, H. Duygu; Ersan, Fatih; Aktürk, O. Üzengi; Aktürk, Ethem; Reboredo, Fernando A.

    2018-06-01

    We have studied the structural stability of monolayer and bilayer arsenene (As) in the buckled (b) and washboard (w) phases with diffusion quantum Monte Carlo (DMC) and density functional theory (DFT) calculations. DMC yields cohesive energies of 2.826(2) eV/atom for monolayer b-As and 2.792(3) eV/atom for w-As. In the case of bilayer As, DMC and DFT predict that AA-stacking is the more stable form of b-As, while AB is the most stable form of w-As. The DMC layer-layer binding energies for b-As-AA and w-As-AB are 30(1) and 53(1) meV/atom, respectively. The interlayer separations were estimated with DMC at 3.521(1) Å for b-As-AA and 3.145(1) Å for w-As-AB. A comparison of DMC and DFT results shows that the van der Waals density functional method yields energetic properties of arsenene close to DMC, while the DFT + D3 method closely reproduced the geometric properties from DMC. The electronic properties of monolayer and bilayer arsenene were explored with various DFT methods. The bandgap values vary significantly with the DFT method, but the results are generally qualitatively consistent. We expect the present work to be useful for future experiments attempting to prepare multilayer arsenene and for further development of DFT methods for weakly bonded systems.

  4. Magnetic fields in a residential neighbourhood by network analysis and field calculation

    International Nuclear Information System (INIS)

    Mader, D.L.

    1992-01-01

    A magnetic field research facility has been used for validation of a method to compute 60-Hz magnetic fields in a residential neighbourhood. Network analysis is used to solve for currents in a mathematical model of the electric power distribution system including grounding conductors and metallic water supply pipes. Then, magnetic fields are calculated using the currents and the locations of all conductors. The critical role of joint resistance was highlighted by this study as follows. With initial estimates of resistances in the model, a fitting algorithm was able to obtain excellent agreement between the model and measurements, and provide confidence in its predictive capability. Simulations are then done to illustrate the effects of a poor joint, multiple unbalanced loads, heavy balanced loads, a heavy feeder line going through the neighbourhood, injection of current into the local neutral from an adjacent neighbourhood, use of plastic water pipes instead of metal, wet soil, increasing the distance from the power line, changing from twisted wires to an open secondary bus, and primary current loops caused by poor joints in the interconnected system neutral. 8 refs., 24 figs., 8 tabs

  5. Accurate magnetic field calculations for contactless energy transfer coils

    NARCIS (Netherlands)

    Sonntag, C.L.W.; Spree, M.; Lomonova, E.A.; Duarte, J.L.; Vandenput, A.J.A.

    2007-01-01

    In this paper, a method for estimating the magnetic field intensity from hexagon spiral windings commonly found in contactless energy transfer applications is presented. The hexagonal structures are modeled in a magneto-static environment using Biot-Savart current stick vectors. The accuracy of the

  6. Effective and efficient method of calculating Bessel beam fields

    CSIR Research Space (South Africa)

    Litvin, IA

    2005-01-01

    Full Text Available Bessel beams have gathered much interest of late due to their properties of near diffraction free propagation and self reconstruction after obstacles. Such laser beams have already found applications in fields such as optical tweezers and as pump...

  7. Nuclide release calculation in the near-field of a reference HLW repository

    International Nuclear Information System (INIS)

    Lee, Youn Myoung; Hwang, Yong Soo; Kang, Chul Hyung

    2004-01-01

    The HLW-relevant R and D program for disposal of high-level radioactive waste has been carried out at Korea Atomic Energy Research Institute (KAERI) since early 1997 in order to develop a conceptual Korea Reference Repository System for direct disposal of nuclear spent fuel by the end of 2007. A preliminary reference geologic repository concept considering such established criteria and requirements as waste and generic site characteristics in Korea was roughly envisaged in 2003 focusing on the near-field components of the repository system. According to above basic repository concept, which is similar to that of Swedish KBS-3 repository, the spent fuel is first encapsulated in corrosion resistant canisters, even though the material has not yet been determined, and then emplaced into the deposition holes surrounded by high density bentonite clay in tunnels constructed at a depth of about 500 m in a stable plutonic rock body. Not only to demonstrate how much a reference repository is safe in the generic point of view with several possible scenarios and cases associated with a preliminary repository concept by conducting calculations for nuclide release and transport in the near-field components of the repository, even though enough information has not been available that much yet, but also to show a methodology by which a generic safety assessment could be performed for further development of Korea reference repository concept, nuclide release calculation study strongly seems to be necessary

  8. Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics.

    Science.gov (United States)

    Hafner, Jürgen

    2010-09-29

    During the last 20 years computer simulations based on a quantum-mechanical description of the interactions between electrons and atomic nuclei have developed an increasingly important impact on materials science, not only in promoting a deeper understanding of the fundamental physical phenomena, but also enabling the computer-assisted design of materials for future technologies. The backbone of atomic-scale computational materials science is density-functional theory (DFT) which allows us to cast the intractable complexity of electron-electron interactions into the form of an effective single-particle equation determined by the exchange-correlation functional. Progress in DFT-based calculations of the properties of materials and of simulations of processes in materials depends on: (1) the development of improved exchange-correlation functionals and advanced post-DFT methods and their implementation in highly efficient computer codes, (2) the development of methods allowing us to bridge the gaps in the temperature, pressure, time and length scales between the ab initio calculations and real-world experiments and (3) the extension of the functionality of these codes, permitting us to treat additional properties and new processes. In this paper we discuss the current status of techniques for performing quantum-based simulations on materials and present some illustrative examples of applications to complex quasiperiodic alloys, cluster-support interactions in microporous acid catalysts and magnetic nanostructures.

  9. Electronic-structure calculations of praseodymium metal by means of modified density-functional theory

    International Nuclear Information System (INIS)

    Svane, A.; Trygg, J.; Johansson, B.; Eriksson, O.

    1997-01-01

    Electronic-structure calculations of elemental praseodymium are presented. Several approximations are used to describe the Pr f electrons. It is found that the low-pressure, trivalent phase is well described using either the self-interaction corrected (SIC) local-spin-density (LSD) approximation or the generalized-gradient approximation (GGA) with spin and orbital polarization (OP). In the SIC-LSD approach the Pr f electrons are treated explicitly as localized with a localization energy given by the self-interaction of the f orbital. In the GGA+OP scheme the f-electron localization is described by the onset of spin and orbital polarization, the energetics of which is described by spin-moment formation energy and a term proportional to the total orbital moment, L z 2 . The high-pressure phase is well described with the f electrons treated as band electrons, in either the LSD or the GGA approximations, of which the latter describes more accurately the experimental equation of state. The calculated pressure of the transition from localized to delocalized behavior is 280 kbar in the SIC-LSD approximation and 156 kbar in the GGA+OP approach, both comparing favorably with the experimentally observed transition pressure of 210 kbar. copyright 1997 The American Physical Society

  10. Redox reaction characteristics of riboflavin: a fluorescence spectroelectrochemical analysis and density functional theory calculation.

    Science.gov (United States)

    Chen, Wei; Chen, Jie-Jie; Lu, Rui; Qian, Chen; Li, Wen-Wei; Yu, Han-Qing

    2014-08-01

    Riboflavin (RF), the primary redox active component of flavin, is involved in many redox processes in biogeochemical systems. Despite of its wide distribution and important roles in environmental remediation, its redox behaviors and reaction mechanisms in hydrophobic sites remain unclear yet. In this study, spectroelectrochemical analysis and density functional theory (DFT) calculation were integrated to explore the redox behaviors of RF in dimethyl sulfoxide (DMSO), which was used to create a hydrophobic environment. Specifically, cyclic voltafluorometry (CVF) and derivative cyclic voltafluorometry (DCVF) were employed to track the RF concentration changing profiles. It was found that the reduction contained a series of proton-coupled electron transfers dependent of potential driving force. In addition to the electron transfer-chemical reaction-electron transfer process, a disproportionation (DISP1) process was also identified to be involved in the reduction. The redox potential and free energy of each step obtained from the DFT calculations further confirmed the mechanisms proposed based on the experimental results. The combination of experimental and theoretical approaches yields a deep insight into the characteristics of RF in environmental remediation and better understanding about the proton-coupled electron transfer mechanisms. Copyright © 2014 Elsevier B.V. All rights reserved.

  11. Fermion condensate and vacuum current density induced by homogeneous and inhomogeneous magnetic fields in (2+1) dimensions

    International Nuclear Information System (INIS)

    Raya, Alfredo; Reyes, Edward

    2010-01-01

    We calculate the condensate and the vacuum current density induced by external static magnetic fields in (2+1) dimensions. At the perturbative level, we consider an exponentially decaying magnetic field along one Cartesian coordinate. Nonperturbatively, we obtain the fermion propagator in the presence of a uniform magnetic field by solving the Schwinger-Dyson equation in the rainbow-ladder approximation. In the large flux limit, we observe that both these quantities, either perturbative (inhomogeneous) and nonperturbative (homogeneous), are proportional to the external field, in agreement with early expectations.

  12. Numerical calculation of transient field effects in quenching superconducting magnets

    CERN Document Server

    Schwerg, Nikolai; Russenschuck, Stephan

    2009-01-01

    The maximum obtainable magnetic induction of accelerator magnets, relying on normal conducting cables and iron poles, is limited to around 2 T because of ohmic losses and iron saturation. Using superconducting cables, and employing permeable materials merely to reduce the fringe field, this limit can be exceeded and fields of more than 10 T can be obtained. A quench denotes the sudden transition from the superconducting to the normal conducting state. The drastic increase in electrical resistivity causes ohmic heating. The dissipated heat yields a temperature rise in the coil and causes the quench to propagate. The resulting high voltages and excessive temperatures can result in an irreversible damage of the magnet - to the extend of a cable melt-down. The quench behavior of a magnet depends on numerous factors, e.g. the magnet design, the applied magnet protection measures, the external electrical network, electrical and thermal material properties, and induced eddy current losses. The analysis and optimizat...

  13. The exergy fields in transport processes: Their calculation and use

    Energy Technology Data Exchange (ETDEWEB)

    Lior, N.; Sarmiento-Darkin, W.; Al-Sharqawi, H.S. [University of Penn, Philadelphia, PA (United States). Dept. of Mechanical Engineering & Applied Mechanics

    2006-04-15

    This paper is a brief review of the method for analyzing the space and time dependent exergy and irreversibility fields in processes. It presents the basic equations, the method for their use, major literature sources, and three examples from the authors' work: flow desiccation, combustion of oil droplets, and combustion of pulverized coal. Conclusions from this Second Law analysis are used to attempt process improvement suggestions.

  14. Algorithms for Computing the Magnetic Field, Vector Potential, and Field Derivatives for a Thin Solenoid with Uniform Current Density

    Energy Technology Data Exchange (ETDEWEB)

    Walstrom, Peter Lowell [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-08-07

    A numerical algorithm for computing the field components Br and Bz and their r and z derivatives with open boundaries in cylindrical coordinates for radially thin solenoids with uniform current density is described in this note. An algorithm for computing the vector potential Aθ is also described. For the convenience of the reader, derivations of the final expressions from their defining integrals are given in detail, since their derivations are not all easily found in textbooks. Numerical calculations are based on evaluation of complete elliptic integrals using the Bulirsch algorithm cel. The (apparently) new feature of the algorithms described in this note applies to cases where the field point is outside of the bore of the solenoid and the field-point radius approaches the solenoid radius. Since the elliptic integrals of the third kind normally used in computing Bz and Aθ become infinite in this region of parameter space, fields for points with the axial coordinate z outside of the ends of the solenoid and near the solenoid radius are treated by use of elliptic integrals of the third kind of modified argument, derived by use of an addition theorem. Also, the algorithms also avoid the numerical difficulties the textbook solutions have for points near the axis arising from explicit factors of 1/r or 1/r2 in the some of the expressions.

  15. Velocity field calculation for non-orthogonal numerical grids

    Energy Technology Data Exchange (ETDEWEB)

    Flach, G. P. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2015-03-01

    Computational grids containing cell faces that do not align with an orthogonal (e.g. Cartesian, cylindrical) coordinate system are routinely encountered in porous-medium numerical simulations. Such grids are referred to in this study as non-orthogonal grids because some cell faces are not orthogonal to a coordinate system plane (e.g. xy, yz or xz plane in Cartesian coordinates). Non-orthogonal grids are routinely encountered at the Savannah River Site in porous-medium flow simulations for Performance Assessments and groundwater flow modeling. Examples include grid lines that conform to the sloping roof of a waste tank or disposal unit in a 2D Performance Assessment simulation, and grid surfaces that conform to undulating stratigraphic surfaces in a 3D groundwater flow model. Particle tracking is routinely performed after a porous-medium numerical flow simulation to better understand the dynamics of the flow field and/or as an approximate indication of the trajectory and timing of advective solute transport. Particle tracks are computed by integrating the velocity field from cell to cell starting from designated seed (starting) positions. An accurate velocity field is required to attain accurate particle tracks. However, many numerical simulation codes report only the volumetric flowrate (e.g. PORFLOW) and/or flux (flowrate divided by area) crossing cell faces. For an orthogonal grid, the normal flux at a cell face is a component of the Darcy velocity vector in the coordinate system, and the pore velocity for particle tracking is attained by dividing by water content. For a non-orthogonal grid, the flux normal to a cell face that lies outside a coordinate plane is not a true component of velocity with respect to the coordinate system. Nonetheless, normal fluxes are often taken as Darcy velocity components, either naively or with accepted approximation. To enable accurate particle tracking or otherwise present an accurate depiction of the velocity field for a non

  16. RECONSTRUCTING THE INITIAL DENSITY FIELD OF THE LOCAL UNIVERSE: METHODS AND TESTS WITH MOCK CATALOGS

    International Nuclear Information System (INIS)

    Wang Huiyuan; Mo, H. J.; Yang Xiaohu; Van den Bosch, Frank C.

    2013-01-01

    Our research objective in this paper is to reconstruct an initial linear density field, which follows the multivariate Gaussian distribution with variances given by the linear power spectrum of the current cold dark matter model and evolves through gravitational instabilities to the present-day density field in the local universe. For this purpose, we develop a Hamiltonian Markov Chain Monte Carlo method to obtain the linear density field from a posterior probability function that consists of two components: a prior of a Gaussian density field with a given linear spectrum and a likelihood term that is given by the current density field. The present-day density field can be reconstructed from galaxy groups using the method developed in Wang et al. Using a realistic mock Sloan Digital Sky Survey DR7, obtained by populating dark matter halos in the Millennium simulation (MS) with galaxies, we show that our method can effectively and accurately recover both the amplitudes and phases of the initial, linear density field. To examine the accuracy of our method, we use N-body simulations to evolve these reconstructed initial conditions to the present day. The resimulated density field thus obtained accurately matches the original density field of the MS in the density range 0.3∼ –1 , much smaller than the translinear scale, which corresponds to a wavenumber of ∼0.15 h Mpc –1

  17. A novel upwind stabilized discontinuous finite element angular framework for deterministic dose calculations in magnetic fields.

    Science.gov (United States)

    Yang, R; Zelyak, O; Fallone, B G; St-Aubin, J

    2018-01-30

    Angular discretization impacts nearly every aspect of a deterministic solution to the linear Boltzmann transport equation, especially in the presence of magnetic fields, as modeled by a streaming operator in angle. In this work a novel stabilization treatment of the magnetic field term is developed for an angular finite element discretization on the unit sphere, specifically involving piecewise partitioning of path integrals along curved element edges into uninterrupted segments of incoming and outgoing flux, with outgoing components updated iteratively. Correct order-of-accuracy for this angular framework is verified using the method of manufactured solutions for linear, quadratic, and cubic basis functions in angle. Higher order basis functions were found to reduce the error especially in strong magnetic fields and low density media. We combine an angular finite element mesh respecting octant boundaries on the unit sphere to spatial Cartesian voxel elements to guarantee an unambiguous transport sweep ordering in space. Accuracy for a dosimetrically challenging scenario involving bone and air in the presence of a 1.5 T parallel magnetic field is validated against the Monte Carlo package GEANT4. Accuracy and relative computational efficiency were investigated for various angular discretization parameters. 32 angular elements with quadratic basis functions yielded a reasonable compromise, with gamma passing rates of 99.96% (96.22%) for a 2%/2 mm (1%/1 mm) criterion. A rotational transformation of the spatial calculation geometry is performed to orient an arbitrary magnetic field vector to be along the z-axis, a requirement for a constant azimuthal angular sweep ordering. Working on the unit sphere, we apply the same rotational transformation to the angular domain to align its octants with the rotated Cartesian mesh. Simulating an oblique 1.5 T magnetic field against GEANT4 yielded gamma passing rates of 99.42% (95.45%) for a 2%/2 mm (1%/1 mm) criterion.

  18. A novel upwind stabilized discontinuous finite element angular framework for deterministic dose calculations in magnetic fields

    Science.gov (United States)

    Yang, R.; Zelyak, O.; Fallone, B. G.; St-Aubin, J.

    2018-02-01

    Angular discretization impacts nearly every aspect of a deterministic solution to the linear Boltzmann transport equation, especially in the presence of magnetic fields, as modeled by a streaming operator in angle. In this work a novel stabilization treatment of the magnetic field term is developed for an angular finite element discretization on the unit sphere, specifically involving piecewise partitioning of path integrals along curved element edges into uninterrupted segments of incoming and outgoing flux, with outgoing components updated iteratively. Correct order-of-accuracy for this angular framework is verified using the method of manufactured solutions for linear, quadratic, and cubic basis functions in angle. Higher order basis functions were found to reduce the error especially in strong magnetic fields and low density media. We combine an angular finite element mesh respecting octant boundaries on the unit sphere to spatial Cartesian voxel elements to guarantee an unambiguous transport sweep ordering in space. Accuracy for a dosimetrically challenging scenario involving bone and air in the presence of a 1.5 T parallel magnetic field is validated against the Monte Carlo package GEANT4. Accuracy and relative computational efficiency were investigated for various angular discretization parameters. 32 angular elements with quadratic basis functions yielded a reasonable compromise, with gamma passing rates of 99.96% (96.22%) for a 2%/2 mm (1%/1 mm) criterion. A rotational transformation of the spatial calculation geometry is performed to orient an arbitrary magnetic field vector to be along the z-axis, a requirement for a constant azimuthal angular sweep ordering. Working on the unit sphere, we apply the same rotational transformation to the angular domain to align its octants with the rotated Cartesian mesh. Simulating an oblique 1.5 T magnetic field against GEANT4 yielded gamma passing rates of 99.42% (95.45%) for a 2%/2 mm (1%/1 mm) criterion.

  19. Oscillations of the static meson fields at finite baryon density

    International Nuclear Information System (INIS)

    Florkowski, W.; Friman, B.; Technische Hochschule Darmstadt

    1996-04-01

    The spatial dependence of static meson correlation functions at finite baryon density is studied in the Nambu-Jona-Lasinio model. In contrast to the finite temperature case, we find that the correlation functions at finite density are not screened but exhibit long-range oscillations. The observed phenomenon is analogous to the Friedel oscillations in a degenerate electron gas. (author). 19 refs, 6 figs

  20. Magnetic field optimisation and orbit calculation for VEC superconducting cyclotron

    International Nuclear Information System (INIS)

    Debnath, J.; Dey, M.K.; Mallik, C.; Bhandari, R.K.

    2003-01-01

    At VECC, Kolkata preparations are underway to measure the magnetic field of the cyclotron. Also once the superconducting cyclotron is assembled prediction of beam related parameters will be a very important exercise to carry out. Considering this the beam behaviour in the cyclotron will be crucial to achieve these goals. The present paper deals with the efforts in this direction and using a test beam of He 1+ 20 MeV/n the trim coil currents, the tune variation and the (r,Pr) behaviour of the central trajectory

  1. Surface incompressibility from semiclassical relativistic mean field calculations

    International Nuclear Information System (INIS)

    Patra, S.K.; Centelles, M.; Vinas, X.; Estal, M. del

    2002-01-01

    By using the scaling method and the Thomas-Fermi and extended Thomas-Fermi approaches to relativistic mean field theory the surface contribution to the leptodermous expansion of the finite nuclei incompressibility K A has been self-consistently computed. The validity of the simplest expansion, which contains volume, volume-symmetry, surface, and Coulomb terms, is examined by comparing it with self-consistent results of K A for some currently used nonlinear σ-ω parameter sets. A numerical estimate of higher-order contributions to the leptodermous expansion, namely, the curvature and surface-symmetry terms, is made

  2. On the use of quartic force fields in variational calculations

    Science.gov (United States)

    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.

  3. Calculation of pressure fields from arbitrarily shaped, apodized, and excited ultrasound transducers

    DEFF Research Database (Denmark)

    Jensen, Jørgen Arendt; Svendsen, Niels Bruun

    1992-01-01

    A method for simulation of pulsed pressure fields from arbitrarily shaped, apodized and excited ultrasound transducers is suggested. It relies on the Tupholme-Stepanishen method for calculating pulsed pressure fields, and can also handle the continuous wave and pulse-echo case. The field...... is calculated by dividing the surface into small rectangles and then Summing their response. A fast calculation is obtained by using the far-field approximation. Examples of the accuracy of the approach and actual calculation times are given...

  4. Improved continuum lowering calculations in screened hydrogenic model with l-splitting for high energy density systems

    Science.gov (United States)

    Ali, Amjad; Shabbir Naz, G.; Saleem Shahzad, M.; Kouser, R.; Aman-ur-Rehman; Nasim, M. H.

    2018-03-01

    The energy states of the bound electrons in high energy density systems (HEDS) are significantly affected due to the electric field of the neighboring ions. Due to this effect bound electrons require less energy to get themselves free and move into the continuum. This phenomenon of reduction in potential is termed as ionization potential depression (IPD) or the continuum lowering (CL). The foremost parameter to depict this change is the average charge state, therefore accurate modeling for CL is imperative in modeling atomic data for computation of radiative and thermodynamic properties of HEDS. In this paper, we present an improved model of CL in the screened hydrogenic model with l-splitting (SHML) proposed by G. Faussurier and C. Blancard, P. Renaudin [High Energy Density Physics 4 (2008) 114] and its effect on average charge state. We propose the level charge dependent calculation of CL potential energy and inclusion of exchange and correlation energy in SHML. By doing this, we made our model more relevant to HEDS and free from CL empirical parameter to the plasma environment. We have implemented both original and modified model of SHML in our code named OPASH and benchmark our results with experiments and other state-of-the-art simulation codes. We compared our results of average charge state for Carbon, Beryllium, Aluminum, Iron and Germanium against published literature and found a very reasonable agreement between them.

  5. Sink efficiency calculation of dislocations in irradiated materials by phase-field modelling

    International Nuclear Information System (INIS)

    Rouchette, Adrien

    2015-01-01

    The aim of this work is to develop a modelling technique for diffusion of crystallographic migrating defects in irradiated metals and absorption by sinks to better predict the microstructural evolution in those materials.The phase field technique is well suited for this problem, since it naturally takes into account the elastic effects of dislocations on point defect diffusion in the most complex cases. The phase field model presented in this work has been adapted to simulate the generation of defects by irradiation and their absorption by the dislocation cores by means of a new order parameter associated to the sink morphology. The method has first been validated in different reference cases by comparing the sink strengths obtained numerically with analytical solutions available in the literature. Then, the method has been applied to dislocations with different orientations in zirconium, taking into account the anisotropic properties of the crystal and point defects, obtained by state-of-the-art atomic calculations.The results show that the shape anisotropy of the point defects promotes the vacancy absorption by basal loops, which is consistent with the experimentally observed zirconium growth under irradiation. Finally, the rigorous investigation of the dislocation loop case proves that phase field simulations give more accurate results than analytical solutions in realistic loop density ranges. (author)

  6. Non-high-density lipoprotein cholesterol calculation and goal awareness among physicians-in-training.

    Science.gov (United States)

    Negi, Smita I; Steinberg, Lynne; Polsani, Venkateshwar R; Gowani, Saqib A; Nambi, Vijay; Kumar, Varinder; Marinescu, Victor; Jones, Peter H; Petersen, Laura A; Ballantyne, Christie M; Virani, Salim S

    2012-01-01

    Non-high density lipoprotein cholesterol (non-HDL-C) goal attainment per Adult Treatment Panel III (ATP III) guidelines remains low. To understand gaps in knowledge and practices of physicians-in-training (internal medicine, family medicine, cardiology, endocrinology) towards non-HDL-C. A survey based on a conceptual model to assess the trainee's knowledge, attitudes, and practice regarding non-HDL-C was developed and administered to physicians-in-training (n = 655) at 26 training programs in the United States. Responses of those in internal medicine and family medicine (residents-in-training; n = 418) were compared with those in cardiology and endocrinology (fellows-in-training; n = 124). Response rate was 83.7%. Fifty-three percent of residents and 31% of fellows-in-training had not read the ATP III guidelines (P training could not calculate non-HDL-C from a standard lipid panel (P = .7). Sixty-seven percent of the residents and 52% of fellows were not aware of treatment goals for non-HDL-C (P = .004 for comparison between residents and fellows). Both residents and fellows reported infrequent calculation of non-HDL-C levels in patients with elevated triglycerides (≥200 mg/dL; 32.5% vs 35.4%, respectively, P = .6). Lack of familiarity with ATP III guidelines, lack of knowledge regarding importance of non-HDL-C, lack of institutional mandate to calculate non-HDL-C, and lack of emphasis on non-HDL-C by teaching staff were reported as barriers to non-HDL-C use in routine clinical practice. At least one-third of physicians-in-training could not calculate non-HDL-C from a standard lipid panel, and a large number were not aware of ATP III treatment goals pertaining to non-HDL-C. This area represents one for improvement if non-HDL-C is to be retained as a treatment target in the forthcoming ATP-IV guidelines. Published by Elsevier Inc.

  7. Large model-space calculation of the nuclear level density parameter

    International Nuclear Information System (INIS)

    Agrawal, B.K.; Samaddar, S.K.; De, J.N.; Shlomo, S.

    1998-01-01

    Recently, several attempts have been made to obtain nuclear level density (ρ) and level density parameter (α) within the microscopic approaches based on path integral representation of the partition function. The results for the inverse level density parameter K es and the level density as a function of excitation energy are presented

  8. Parallel computation of automatic differentiation applied to magnetic field calculations

    International Nuclear Information System (INIS)

    Hinkins, R.L.; Lawrence Berkeley Lab., CA

    1994-09-01

    The author presents a parallelization of an accelerator physics application to simulate magnetic field in three dimensions. The problem involves the evaluation of high order derivatives with respect to two variables of a multivariate function. Automatic differentiation software had been used with some success, but the computation time was prohibitive. The implementation runs on several platforms, including a network of workstations using PVM, a MasPar using MPFortran, and a CM-5 using CMFortran. A careful examination of the code led to several optimizations that improved its serial performance by a factor of 8.7. The parallelization produced further improvements, especially on the MasPar with a speedup factor of 620. As a result a problem that took six days on a SPARC 10/41 now runs in minutes on the MasPar, making it feasible for physicists at Lawrence Berkeley Laboratory to simulate larger magnets

  9. Theoretical calculation of reorganization energy for electron self-exchange reaction by constrained density functional theory and constrained equilibrium thermodynamics.

    Science.gov (United States)

    Ren, Hai-Sheng; Ming, Mei-Jun; Ma, Jian-Yi; Li, Xiang-Yuan

    2013-08-22

    Within the framework of constrained density functional theory (CDFT), the diabatic or charge localized states of electron transfer (ET) have been constructed. Based on the diabatic states, inner reorganization energy λin has been directly calculated. For solvent reorganization energy λs, a novel and reasonable nonequilibrium solvation model is established by introducing a constrained equilibrium manipulation, and a new expression of λs has been formulated. It is found that λs is actually the cost of maintaining the residual polarization, which equilibrates with the extra electric field. On the basis of diabatic states constructed by CDFT, a numerical algorithm using the new formulations with the dielectric polarizable continuum model (D-PCM) has been implemented. As typical test cases, self-exchange ET reactions between tetracyanoethylene (TCNE) and tetrathiafulvalene (TTF) and their corresponding ionic radicals in acetonitrile are investigated. The calculated reorganization energies λ are 7293 cm(-1) for TCNE/TCNE(-) and 5939 cm(-1) for TTF/TTF(+) reactions, agreeing well with available experimental results of 7250 cm(-1) and 5810 cm(-1), respectively.

  10. Density functional theory calculations on alkali and the alkaline Ca atoms adsorbed on graphene monolayers

    International Nuclear Information System (INIS)

    Dimakis, Nicholas; Valdez, Danielle; Flor, Fernando Antonio; Salgado, Andres; Adjibi, Kolade; Vargas, Sarah; Saenz, Justin

    2017-01-01

    Highlights: • Li, K, Na, and Ca graphene interaction is primarily ionic, whereas small covalent interactions also co-exist in these cases. • Van der Waals interactions are revealed by comparing adatom-graphene geometries between 1.4% and 3% adatom coverages and using Grimme corrections. • The Li, K, Na graphene interactions are accurately described by both PBE0 and PBE functionals. For Ca/graphene, the PBE0 functional should not be used. • For Li, K, and Na adsorbed on graphene, adatom-graphene interaction weakens as the adatom coverages increases. • The Ca-graphene interaction strength, which is stronger at high coverages, is opposite to increases in the Ca–4s orbital population. - Abstract: The adsorption of the alkali Li, K, and Na and the alkaline Ca on graphene is studied using periodic density functional theory (DFT) under various adatom coverages. The charge transfers between the adatom and the graphene sheet and the almost unchanged densities-of-states spectra in the energy region near and below the Fermi level support an ionic bond pattern between the adatom and the graphene atoms. However, the presence of small orbital overlap between the metal and the nearest graphene atom is indicative of small covalent bonding. Van der Waals interactions are examined through a semiempirical correction in the DFT functional and by comparing adatom-graphene calculations between 3% and 1.4% adatom coverages. Optimized adatom-graphene geometries identify the preferred adatom sites, whereas the adatom-graphene strength is correlated with the adsorption energy and the adatom distance from the graphene plane. Calculated electronic properties and structural parameters are obtained using hybrid functionals and a generalized gradient approximation functional paired with basis sets of various sizes. We found that due to long range electrostatic forces between the alkali/alkaline adatoms and the graphene monolayer, the adatom-graphene structural and electronic

  11. Density functional theory calculations on alkali and the alkaline Ca atoms adsorbed on graphene monolayers

    Energy Technology Data Exchange (ETDEWEB)

    Dimakis, Nicholas, E-mail: nicholas.dimakis@utrgv.edu [Department of Physics, University of Texas Rio Grande Valley, Edinburg, TX (United States); Valdez, Danielle; Flor, Fernando Antonio; Salgado, Andres; Adjibi, Kolade [Department of Physics, University of Texas Rio Grande Valley, Edinburg, TX (United States); Vargas, Sarah; Saenz, Justin [Robert Vela High School, Edinburg, TX (United States)

    2017-08-15

    Highlights: • Li, K, Na, and Ca graphene interaction is primarily ionic, whereas small covalent interactions also co-exist in these cases. • Van der Waals interactions are revealed by comparing adatom-graphene geometries between 1.4% and 3% adatom coverages and using Grimme corrections. • The Li, K, Na graphene interactions are accurately described by both PBE0 and PBE functionals. For Ca/graphene, the PBE0 functional should not be used. • For Li, K, and Na adsorbed on graphene, adatom-graphene interaction weakens as the adatom coverages increases. • The Ca-graphene interaction strength, which is stronger at high coverages, is opposite to increases in the Ca–4s orbital population. - Abstract: The adsorption of the alkali Li, K, and Na and the alkaline Ca on graphene is studied using periodic density functional theory (DFT) under various adatom coverages. The charge transfers between the adatom and the graphene sheet and the almost unchanged densities-of-states spectra in the energy region near and below the Fermi level support an ionic bond pattern between the adatom and the graphene atoms. However, the presence of small orbital overlap between the metal and the nearest graphene atom is indicative of small covalent bonding. Van der Waals interactions are examined through a semiempirical correction in the DFT functional and by comparing adatom-graphene calculations between 3% and 1.4% adatom coverages. Optimized adatom-graphene geometries identify the preferred adatom sites, whereas the adatom-graphene strength is correlated with the adsorption energy and the adatom distance from the graphene plane. Calculated electronic properties and structural parameters are obtained using hybrid functionals and a generalized gradient approximation functional paired with basis sets of various sizes. We found that due to long range electrostatic forces between the alkali/alkaline adatoms and the graphene monolayer, the adatom-graphene structural and electronic

  12. Poster - 21: Verification of Monitor Unit Calculations for Breast Field-In-Field Three-Dimensional Conformal Radiotherapy Plans

    International Nuclear Information System (INIS)

    Kosztyla, Robert; Pierce, Greg; Ploquin, Nicolas; Roumeliotis, Michael; Schinkel, Colleen

    2016-01-01

    Purpose: To determine the source of systematic monitor unit (MU) calculation discrepancies between RadCalc and Eclipse treatment planning software for three-dimensional conformal radiotherapy field-in-field breast treatments. Methods: Data were reviewed for 28 patients treated with a field-in-field breast technique with MU calculations from RadCalc that were larger than MU calculations from Eclipse for at least one field. The distance of the calculation point from the jaws was measured in each field’s beam’s-eye-view and compared with the percentage difference in MU (%ΔMU) between RadCalc and Eclipse. 10×10, 17×13 and 20×20 cm 2 beam profiles were measured using the Profiler 2 diode array for 6-MV photon beams and compared with profiles calculated with Eclipse and RadCalc using a gamma analysis (3%, 3 mm). Results: The mean %ΔMU was 1.3%±0.3%. There was a statistically-significant correlation between %ΔMU and the distance of the calculation point from the Y jaw (r=−0.43, p<0.001). RadCalc profiles differed from measured profiles, especially near the jaws. The gamma pass rate for 6-MV fields of 17×13 cm 2 field size was 95%±1% for Eclipse-generated profiles and 53%±20% for RadCalc-generated profiles (p=0.01). Conclusions: Calculations using RadCalc for field-in-field breast plans resulted in MUs that were larger than expected from previous clinical experience with wedged plans with calculation points far from the jaws due to the position of the calculation point near the jaws in the beam’s-eye-view of each field.

  13. Poster - 21: Verification of Monitor Unit Calculations for Breast Field-In-Field Three-Dimensional Conformal Radiotherapy Plans

    Energy Technology Data Exchange (ETDEWEB)

    Kosztyla, Robert; Pierce, Greg; Ploquin, Nicolas; Roumeliotis, Michael; Schinkel, Colleen [Tom Baker Cancer Centre, Calgary, AB, Tom Baker Cancer Centre, Tom Baker Cancer Centre, Tom Baker Cancer Centre, Calgary, AB, Tom Baker Cancer Centre, Calgary, AB (Canada)

    2016-08-15

    Purpose: To determine the source of systematic monitor unit (MU) calculation discrepancies between RadCalc and Eclipse treatment planning software for three-dimensional conformal radiotherapy field-in-field breast treatments. Methods: Data were reviewed for 28 patients treated with a field-in-field breast technique with MU calculations from RadCalc that were larger than MU calculations from Eclipse for at least one field. The distance of the calculation point from the jaws was measured in each field’s beam’s-eye-view and compared with the percentage difference in MU (%ΔMU) between RadCalc and Eclipse. 10×10, 17×13 and 20×20 cm{sup 2} beam profiles were measured using the Profiler 2 diode array for 6-MV photon beams and compared with profiles calculated with Eclipse and RadCalc using a gamma analysis (3%, 3 mm). Results: The mean %ΔMU was 1.3%±0.3%. There was a statistically-significant correlation between %ΔMU and the distance of the calculation point from the Y jaw (r=−0.43, p<0.001). RadCalc profiles differed from measured profiles, especially near the jaws. The gamma pass rate for 6-MV fields of 17×13 cm{sup 2} field size was 95%±1% for Eclipse-generated profiles and 53%±20% for RadCalc-generated profiles (p=0.01). Conclusions: Calculations using RadCalc for field-in-field breast plans resulted in MUs that were larger than expected from previous clinical experience with wedged plans with calculation points far from the jaws due to the position of the calculation point near the jaws in the beam’s-eye-view of each field.

  14. Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Zuniga-Gutierrez, Bernardo, E-mail: bzuniga.51@gmail.com [Departamento de Ciencias Computacionales, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, C.P. 44430 Guadalajara, Jalisco (Mexico); Camacho-Gonzalez, Monica [Universidad Tecnológica de Tecámac, División A2, Procesos Industriales, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Bendana-Castillo, Alfonso [Universidad Tecnológica de Tecámac, División A3, Tecnologías de la Información y Comunicaciones, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Simon-Bastida, Patricia [Universidad Tecnlógica de Tulancingo, División Electromecánica, Camino a Ahuehuetitla No. 301, Col. Las Presas, C.P. 43642 Tulancingo, Hidalgo (Mexico); Calaminici, Patrizia; Köster, Andreas M. [Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, México D.F. 07000 (Mexico)

    2015-09-14

    The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H{sup 12}C–{sup 12}CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

  15. Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

    International Nuclear Information System (INIS)

    Zuniga-Gutierrez, Bernardo; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso; Simon-Bastida, Patricia; Calaminici, Patrizia; Köster, Andreas M.

    2015-01-01

    The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H 12 C– 12 CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated

  16. Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory.

    Science.gov (United States)

    Zuniga-Gutierrez, Bernardo; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso; Simon-Bastida, Patricia; Calaminici, Patrizia; Köster, Andreas M

    2015-09-14

    The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H(12)C-(12)CH-DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

  17. Constraining the interior density profile of a Jovian planet from precision gravity field data

    Science.gov (United States)

    Movshovitz, Naor; Fortney, Jonathan J.; Helled, Ravit; Hubbard, William B.; Thorngren, Daniel; Mankovich, Chris; Wahl, Sean; Militzer, Burkhard; Durante, Daniele

    2017-10-01

    The external gravity field of a planetary body is determined by the distribution of mass in its interior. Therefore, a measurement of the external field, properly interpreted, tells us about the interior density profile, ρ(r), which in turn can be used to constrain the composition in the interior and thereby learn about the formation mechanism of the planet. Planetary gravity fields are usually described by the coefficients in an expansion of the gravitational potential. Recently, high precision measurements of these coefficients for Jupiter and Saturn have been made by the radio science instruments on the Juno and Cassini spacecraft, respectively.The resulting coefficients come with an associated uncertainty. And while the task of matching a given density profile with a given set of gravity coefficients is relatively straightforward, the question of how best to account for the uncertainty is not. In essentially all prior work on matching models to gravity field data, inferences about planetary structure have rested on imperfect knowledge of the H/He equation of state and on the assumption of an adiabatic interior. Here we wish to vastly expand the phase space of such calculations. We present a framework for describing all the possible interior density structures of a Jovian planet, constrained only by a given set of gravity coefficients and their associated uncertainties. Our approach is statistical. We produce a random sample of ρ(a) curves drawn from the underlying (and unknown) probability distribution of all curves, where ρ is the density on an interior level surface with equatorial radius a. Since the resulting set of density curves is a random sample, that is, curves appear with frequency proportional to the likelihood of their being consistent with the measured gravity, we can compute probability distributions for any quantity that is a function of ρ, such as central pressure, oblateness, core mass and radius, etc. Our approach is also bayesian, in that

  18. Numerical calculation of transient field effects in quenching superconducting magnets

    International Nuclear Information System (INIS)

    Schwerg, Juljan Nikolai

    2010-01-01

    The maximum obtainable magnetic induction of accelerator magnets, relying on normal conducting cables and iron poles, is limited to around 2 T because of ohmic losses and iron saturation. Using superconducting cables, and employing permeable materials merely to reduce the fringe field, this limit can be exceeded and fields of more than 10 T can be obtained. A quench denotes the sudden transition from the superconducting to the normal conducting state. The drastic increase in electrical resistivity causes ohmic heating. The dissipated heat yields a temperature rise in the coil and causes the quench to propagate. The resulting high voltages and excessive temperatures can result in an irreversible damage of the magnet - to the extend of a cable melt-down. The quench behavior of a magnet depends on numerous factors, e.g. the magnet design, the applied magnet protection measures, the external electrical network, electrical and thermal material properties, and induced eddy current losses. The analysis and optimization of the quench behavior is an integral part of the construction of any superconducting magnet. The dissertation is divided in three complementary parts, i.e. the thesis, the detailed treatment and the appendix. In the thesis the quench process in superconducting accelerator magnets is studied. At first, we give an overview over features of accelerator magnets and physical phenomena occurring during a quench. For all relevant effects numerical models are introduced and adapted. The different models are weakly coupled in the quench algorithm and solved by means of an adaptive time-stepping method. This allows to resolve the variation of material properties as well as time constants. The quench model is validated by means of measurement data from magnets of the Large Hadron Collider. In a second step, we show results of protection studies for future accelerator magnets. The thesis ends with a summary of the results and a critical outlook on aspects which could

  19. Numerical calculation of transient field effects in quenching superconducting magnets

    Energy Technology Data Exchange (ETDEWEB)

    Schwerg, Juljan Nikolai

    2010-07-01

    The maximum obtainable magnetic induction of accelerator magnets, relying on normal conducting cables and iron poles, is limited to around 2 T because of ohmic losses and iron saturation. Using superconducting cables, and employing permeable materials merely to reduce the fringe field, this limit can be exceeded and fields of more than 10 T can be obtained. A quench denotes the sudden transition from the superconducting to the normal conducting state. The drastic increase in electrical resistivity causes ohmic heating. The dissipated heat yields a temperature rise in the coil and causes the quench to propagate. The resulting high voltages and excessive temperatures can result in an irreversible damage of the magnet - to the extend of a cable melt-down. The quench behavior of a magnet depends on numerous factors, e.g. the magnet design, the applied magnet protection measures, the external electrical network, electrical and thermal material properties, and induced eddy current losses. The analysis and optimization of the quench behavior is an integral part of the construction of any superconducting magnet. The dissertation is divided in three complementary parts, i.e. the thesis, the detailed treatment and the appendix. In the thesis the quench process in superconducting accelerator magnets is studied. At first, we give an overview over features of accelerator magnets and physical phenomena occurring during a quench. For all relevant effects numerical models are introduced and adapted. The different models are weakly coupled in the quench algorithm and solved by means of an adaptive time-stepping method. This allows to resolve the variation of material properties as well as time constants. The quench model is validated by means of measurement data from magnets of the Large Hadron Collider. In a second step, we show results of protection studies for future accelerator magnets. The thesis ends with a summary of the results and a critical outlook on aspects which could

  20. Calculation of near-field concentrations of hydrogen sulphide

    International Nuclear Information System (INIS)

    Baynes, C.J.

    1985-03-01

    This report provides simulations of the near-field dispersion in the atmosphere of postulated releases of hydrogen sulphide gas (H2S) at a heavy water plant. The size and extent of the flammable or detonable gas clouds which might result are estimated. This work was undertaken to support experimental studies of the detonability of H2S releases. Thirty-six different cases were simulated involving the catastrophic failure of a liquid H2S storage tank or tank car of H2S. The major variables were the size of the release, the initial mixing ratio of gas with ambient air, and the wind speed. Since the gas/air mixture is initially heavier than air, an existing heavy gas mathematical model (DENZ) was used for these simulations. The model was modified to provide the outputs needed to support the experimental studies. The outputs were the mass of H2S in the cloud, the mass and volume of the cloud, its radius at ground level and its temperature, all as functions of distance and time from release. The edge of the cloud was defined by a given concentration of H2S in air. The simulations were repeated for ten different values of this parameter, ranging between 3% and 40% H2S by volume. Simulations were also performed using a simple 'top-hat' mixing model to predict the length of the flammable or detonable jet formed at the break in a pipe carrying H2S vapour under pressure. The analysis was conducted for four postulated pipe break diameters and repeated for the same ten concentration levels used in the storage tank studies. The report presents a summary of the results. The complete outputs from the 36 storage tank failure simulations are available on floppy disks in a format suitable for detailed examination using any IBM-PC compatible microcomputer system

  1. Dose Measurement and Calculation of Asymmetric X-Ray Fields from Therapeutic Linac

    International Nuclear Information System (INIS)

    El-Attar, A. L.; Abdel-Wanees, M. E.; Hashem, M. A.

    2011-01-01

    Linear accelerators with x-ray collimators that move independently are becoming increasingly common for treatment with asymmetric fields. In this paper we present a simplified approach to the calculation of dose for asymmetric fields. A method is described for calculating the beam profiles, depth doses and output factors for asymmetric fields of radiation produced by linear accelerators (siemens mevatron M2) with independent jaws. Values are calculated from data measured for symmetric fields. Symmetric field data are modified using opened off-axis factors (OAFs) and primary off-centre ratios (POCRs) which are obtained from in air measurements of the largest possible opened field. Beam hardening occurring within the flattening filter is taken into account using of attenuation coefficients for opened field and used to generate the opened POCR at different depths. A full investigation to compare measured and calculated profiles demonstrates favorable agreement.

  2. Minkowski Tensors in Two Dimensions: Probing the Morphology and Isotropy of the Matter and Galaxy Density Fields

    Science.gov (United States)

    Appleby, Stephen; Chingangbam, Pravabati; Park, Changbom; Hong, Sungwook E.; Kim, Juhan; Ganesan, Vidhya

    2018-05-01

    We apply the Minkowski tensor statistics to two-dimensional slices of the three-dimensional matter density field. The Minkowski tensors are a set of functions that are sensitive to directionally dependent signals in the data and, furthermore, can be used to quantify the mean shape of density fields. We begin by reviewing the definition of Minkowski tensors and introducing a method of calculating them from a discretely sampled field. Focusing on the statistic {W}21,1—a 2 × 2 matrix—we calculate its value for both the entire excursion set and individual connected regions and holes within the set. To study the morphology of structures within the excursion set, we calculate the eigenvalues λ 1, λ 2 for the matrix {W}21,1 of each distinct connected region and hole and measure their mean shape using the ratio β \\equiv . We compare both {W}21,1 and β for a Gaussian field and a smoothed density field generated from the latest Horizon Run 4 cosmological simulation to study the effect of gravitational collapse on these functions. The global statistic {W}21,1 is essentially independent of gravitational collapse, as the process maintains statistical isotropy. However, β is modified significantly, with overdensities becoming relatively more circular compared to underdensities at low redshifts. When applying the statistics to a redshift-space distorted density field, the matrix {W}21,1 is no longer proportional to the identity matrix, and measurements of its diagonal elements can be used to probe the large-scale velocity field.

  3. The appropriateness of density-functional theory for the calculation of molecular electronics properties.

    Science.gov (United States)

    Reimers, Jeffrey R; Cai, Zheng-Li; Bilić, Ante; Hush, Noel S

    2003-12-01

    As molecular electronics advances, efficient and reliable computation procedures are required for the simulation of the atomic structures of actual devices, as well as for the prediction of their electronic properties. Density-functional theory (DFT) has had widespread success throughout chemistry and solid-state physics, and it offers the possibility of fulfilling these roles. In its modern form it is an empirically parameterized approach that cannot be extended toward exact solutions in a prescribed way, ab initio. Thus, it is essential that the weaknesses of the method be identified and likely shortcomings anticipated in advance. We consider four known systematic failures of modern DFT: dispersion, charge transfer, extended pi conjugation, and bond cleavage. Their ramifications for molecular electronics applications are outlined and we suggest that great care is required when using modern DFT to partition charge flow across electrode-molecule junctions, screen applied electric fields, position molecular orbitals with respect to electrode Fermi energies, and in evaluating the distance dependence of through-molecule conductivity. The causes of these difficulties are traced to errors inherent in the types of density functionals in common use, associated with their inability to treat very long-range electron correlation effects. Heuristic enhancements of modern DFT designed to eliminate individual problems are outlined, as are three new schemes that each represent significant departures from modern DFT implementations designed to provide a priori improvements in at least one and possible all problem areas. Finally, fully semiempirical schemes based on both Hartree-Fock and Kohn-Sham theory are described that, in the short term, offer the means to avoid the inherent problems of modern DFT and, in the long term, offer competitive accuracy at dramatically reduced computational costs.

  4. Density Functional Theory Calculations of Activation Energies for Carrier Capture by Defects in Semiconductors

    Science.gov (United States)

    Modine, N. A.; Wright, A. F.; Lee, S. R.

    The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Density functional theory (DFT) has been widely and successfully used to predict defect levels, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry developed the theory of carrier-capture by multiphonon emission in the 1970s and showed that carrier-capture cross-sections differ between defects primarily due to differences in their carrier capture activation energies. We present an approach to using DFT to calculate carrier capture activation energies that does not depend on an assumed configuration coordinate and that fully accounts for anharmonic effects, which can substantially modify carrier activation energies. We demonstrate our approach for intrinisic defects in GaAs and GaN and discuss how our results depend on the choice of exchange-correlation functional and the treatment of spin polarization. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

  5. From Two- to Three-Dimensional Structures of a Supertetrahedral Boran Using Density Functional Calculations.

    Science.gov (United States)

    Getmanskii, Iliya V; Minyaev, Ruslan M; Steglenko, Dmitrii V; Koval, Vitaliy V; Zaitsev, Stanislav A; Minkin, Vladimir I

    2017-08-14

    With help of the DFT calculations and imposing of periodic boundary conditions the geometrical and electronic structures were investigated of two- and three-dimensional boron systems designed on the basis of graphane and diamond lattices in which carbons were replaced with boron tetrahedrons. The consequent studies of two- and three-layer systems resulted in the construction of a three-dimensional supertetrahedral borane crystal structure. The two-dimensional supertetrahedral borane structures with less than seven layers are dynamically unstable. At the same time the three-dimensional superborane systems were found to be dynamically stable. Lack of the forbidden electronic zone for the studied boron systems testifies that these structures can behave as good conductors. The low density of the supertetrahedral borane crystal structures (0.9 g cm -3 ) is close to that of water, which offers the perspective for their application as aerospace and cosmic materials. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  6. Effects of Cu intercalation on the graphene/Ni(111) surface: density-functional calculations

    International Nuclear Information System (INIS)

    Kwon, Se Gab; Kang, Myung Ho

    2012-01-01

    The Cu-intercalated graphene/Ni(111) surface has been studied by using density-functional theory calculations. We find that (1) the intercalation-induced decoupling between graphene and the Ni(111) substrate begins sharply at a Cu coverage of about 0.75 ML, (2) at the optimal Cu coverage of 1 ML, graphene recovers an almost ideal Dirac-cone band structure with no band gap, and (3) the Dirac point is located at 0.17 eV below the Fermi level, indicating a small charge transfer from the substrate. Cu thus plays essentially the same role as Au in realizing quasi-free-standing graphene by intercalation. Our charge character analysis shows that the Dirac-cone bands near the Fermi level reveal a weakening of their π character when crossing the Ni d bands, suggesting that the resulting low Dirac-cone intensity could possibly be the origin of the recent photoemission report of a relatively large band gap of 0.18 eV.

  7. Calculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional

    NARCIS (Netherlands)

    Filatov, M; Cremer, D

    2005-01-01

    It is demonstrated that the LYP correlation functional is not suited to be used for the calculation of electron spin resonance hyperfine structure (HFS) constants, nuclear magnetic resonance spin-spin coupling constants, magnetic, shieldings and other properties that require a balanced account of

  8. Calculation of the radiation force on a cylinder in a standing wave acoustic field

    Energy Technology Data Exchange (ETDEWEB)

    Haydock, David [Unilever R and D Colworth, Sharnbrook, Bedford MK44 1LQ (United Kingdom); Department of Physics, Theoretical Physics, University of Oxford, 1 Keble Road, Oxford OX1 3NP (United Kingdom)

    2005-04-15

    We present a new calculation of the radiation force on a cylinder in a standing wave acoustic field. We use the formula to calculate the force on a cylinder which is free to move in the field and one which is fixed in space.

  9. Calculation of the radiation force on a cylinder in a standing wave acoustic field

    International Nuclear Information System (INIS)

    Haydock, David

    2005-01-01

    We present a new calculation of the radiation force on a cylinder in a standing wave acoustic field. We use the formula to calculate the force on a cylinder which is free to move in the field and one which is fixed in space

  10. Molecular and vibrational structure of diphenylether and its 4,4' -dibromo derivative. Infrared linear dichroism spectroscopy and density functional theory calculations

    DEFF Research Database (Denmark)

    Eriksen, Troels K; Karlsen, Eva; Spanget-Larsen, Jens

    2015-01-01

    The title compounds were investigated by means of Linear Dichroism (LD) IR spectroscopy on samples partially aligned in uniaxially stretched low-density polyethylene and by density functional theory calculations. Satisfactory overall agreement between observed and calculated vibrational wavenumbers...

  11. Generalized monitor unit calculation for the Varian enhanced dynamic wedge field

    International Nuclear Information System (INIS)

    Liu Chihray; Kim, Siyong; Kahler, Darren L.; Palta, Jatinder R.

    2003-01-01

    The generalized monitor unit (MU) calculation equation for the Varian enhanced dynamic wedge (EDW) is derived. The assumption of this MU calculation method is that the wedge factor of the EDW at the center of the field is a function of field size, the position of the center of the field in the wedge direction, and the final position of the moving jaw. The wedge factors at the center of the field in both symmetric and asymmetric fields are examined. The difference between calculated and measured wedge factors is within 1.0%. The method developed here is easy to implement. The only datum required in addition to the standard set of conventional physical wedge implementation data is the off-axis output factor for the open field in the reference condition. The off-center point calculation is also examined. For the off-center point calculation, the dose profile in the wedge direction for the largest EDW field is used to obtain the relative off-center ratio in any smaller wedge field. The accuracy of the off-center point calculation decreases when the point of calculation is too close to the field edge

  12. A comparison between highly resolved S-component observations and model calculations using force-free magnetic field extrapolations

    International Nuclear Information System (INIS)

    Seehafer, N.; Hildebrandt, J.; Krueger, A.; Akhmedov, Sh.; Gel'frejkh, G.B.

    1983-01-01

    Extensive model calculations of solar radio emission features were presented for the complex of solar active regions Hale No 16862, 16863, and 16864 on May 27, 1980 using force-free extrapolated magnetic fields with constant α and a treatment of radiative transfer of S-component emission. The photospheric magnetic field data were taken from magnetographic measurements whereas the required height distribution of temperature and electron density have been adopted from semi-empirical sunspot models based on recent X-, EUV-, optical, and radio observations. In contrast to the simpler magnetic field structure used in other studies, the complex source structure of the S-component emission is clearly represented by other characteristics. The results of the calculations are compared with the observations of the WRST (6 cm) and RATAN-600 (3.2 cm). (author)

  13. [Effect of 50 Hz 1.8 mT sinusoidal electromagnetic fields on bone mineral density in growing rats].

    Science.gov (United States)

    Gao, Yu-Hai; Zhou, Yan-Feng; Li, Shao-Feng; Li, Wen-Yuan; Xi, Hui-Rong; Yang, Fang-Fang; Chen, Ke-Ming

    2017-12-25

    To study effects of 50 Hz 1.8 mT sinusoidal electromagnetic fields (SEMFs) on bone mineral density (BMD) in SD rats. Thirty SD rats weighted(110±10) and aged 1 month were randomly divided into control group and electromagnetic field group, 15 in each group. Normal control group of 50 Hz 0 mT density and sinusoidal electromagnetic field group of 50 Hz 1.8 mT were performed respectively with 1.5 h/d and weighted weight once a week, and observed food-intake. Rats were anesthesia by intraperitoneal injection and dual energy X-ray absorptiometry were used to detect bone density of whole body, and detected bone density of femur and vertebral body. Osteocalcin and tartrate-resistant acid phosphatase 5b were detected by ELSA; weighted liver, kidney and uterus to calculate purtenance index, then detected pathologic results by HE. Compared with control group, there was no significant change in weight every week, food-intake every day; no obvious change of bone density of whole body at 2 and 4 weeks, however bone density of whole body, bone density of excised femur and vertebra were increased at 6 weeks. Expression of OC was increased, and TRACP 5b expression was decreased. No change of HE has been observed in liver, kidney and uterus and organic index. 50 Hz 1.8 mT sinusoidal electromagnetic fields could improve bone formation to decrease relevant factors of bone absorbs, to improve peak bone density of young rats, in further provide a basis for clinical research electromagnetic fields preventing osteoporosis foundation.

  14. Calculation of the effects of pumping, divertor configuration and fueling on density limit in a tokamak model problem

    International Nuclear Information System (INIS)

    Stacey, W. M.

    2001-01-01

    Several series of model problem calculations have been performed to investigate the predicted effect of pumping, divertor configuration and fueling on the maximum achievable density in diverted tokamaks. Density limitations due to thermal instabilities (confinement degradation and multifaceted axisymmetric radiation from the edge) and to divertor choking are considered. For gas fueling the maximum achievable density is relatively insensitive to pumping (on or off), to the divertor configuration (open or closed), or to the location of the gas injection, although the gas fueling rate required to achieve this maximum achievable density is quite sensitive to these choices. Thermal instabilities are predicted to limit the density at lower values than divertor choking. Higher-density limits are predicted for pellet injection than for gas fueling

  15. Calculation of the magnetic flux density distribution in type-II superconductors with finite thickness and well-defined geometry

    International Nuclear Information System (INIS)

    Forkl, A.; Kronmueller, H.

    1995-01-01

    The distribution of the critical current density j c (r) in hard type-II superconductors depends strongly on their sample geometry. Rules are given for the construction of j c (r). Samples with homogeneous thickness are divided into cakelike regions with a unique current direction. The spatial magnetic flux density distribution and the magnetic polarization of such a cakelike unit cell with homogeneous current density are calculated analytically. The magnetic polarization and magnetic flux density distribution of a superconductor in the mixed state is then given by an adequate superposition of the unit cell solutions. The theoretical results show good agreement with magneto-optically determined magnetic flux density distributions of a quadratic thin superconducting YBa 2 Cu 3 O 7-x film. The current density distribution is discussed for several sample geometries

  16. An analytical calculation of the axial density profile for 1-d slab expansion

    International Nuclear Information System (INIS)

    Ho, D

    1999-01-01

    Obtaining an analytical expression for the axial density profile can provide us with a quick and convenient way to evaluate the density evolution for targets with different densities and dimensions. In this note, we show that such an analytical expression can be obtained based on the self-similar solutions and the method of characteristics for 1-D slab expansion

  17. Using FDG-PET activity as a surrogate for tumor cell density and its effect on equivalent uniform dose calculation

    International Nuclear Information System (INIS)

    Zhou Sumin; Wong, Terence Z.; Marks, Lawrence B.

    2004-01-01

    The concept of equivalent uniform dose (EUD) has been suggested as a means to quantitatively consider heterogeneous dose distributions within targets. Tumor cell density/function is typically assumed to be uniform. We herein propose to use 18 F-labeled 2-deoxyglucose (FDG) positron emission tomography (PET) tumor imaging activity as a surrogate marker for tumor cell density to allow the EUD concept to include intratumor heterogeneities and to study its effect on EUD calculation. Thirty-one patients with lung cancer who had computerized tomography (CT)-based 3D planning and PET imaging were studied. Treatment beams were designed based on the information from both the CT and PET scans. Doses were calculated in 3D based on CT images to reflect tissue heterogeneity. The EUD was calculated in two different ways: first, assuming a uniform tumor cell density within the tumor target; second, using FDG-PET activity (counts/cm 3 ) as a surrogate for tumor cell density at different parts of tumor to calculate the functional-imaging-weighted EUD (therefore will be labeled fEUD for convenience). The EUD calculation can be easily incorporated into the treatment planning process. For 28/31 patients, their fEUD and EUD differed by less than 6%. Twenty-one of these twenty-eight patients had tumor volumes 3 . In the three patients with larger tumor volume, the fEUD and EUD differed by 8%-14%. Incorporating information from PET imaging to represent tumor cell density in the EUD calculation is straightforward. This approach provides the opportunity to include heterogeneity in tumor function/metabolism into the EUD calculation. The difference between fEUD and EUD, i.e., whether including or not including the possible tumor cell density heterogeneity within tumor can be significant with large tumor volumes. Further research is needed to assess the usefulness of the fEUD concept in radiation treatment

  18. Density-functional, density-functional tight-binding, and wave-function calculations on biomolecular systems

    Czech Academy of Sciences Publication Activity Database

    Kubař, Tomáš; Jurečka, Petr; Černý, Jiří; Řezáč, Jan; Otyepka, M.; Valdes, Haydee; Hobza, Pavel

    2007-01-01

    Roč. 111, č. 26 (2007), s. 5642-5647 ISSN 1089-5639 R&D Projects: GA MŠk LC512; GA AV ČR IAA400550510; GA ČR(CZ) GD203/05/H001; GA ČR GA203/05/0009 Institutional research plan: CEZ:AV0Z40550506 Keywords : density functional theory * empirical dispersion-energy term * non-covalent interactions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.918, year: 2007

  19. Reconstructing the Initial Density Field of the Local Universe: Methods and Tests with Mock Catalogs

    Science.gov (United States)

    Wang, Huiyuan; Mo, H. J.; Yang, Xiaohu; van den Bosch, Frank C.

    2013-07-01

    Our research objective in this paper is to reconstruct an initial linear density field, which follows the multivariate Gaussian distribution with variances given by the linear power spectrum of the current cold dark matter model and evolves through gravitational instabilities to the present-day density field in the local universe. For this purpose, we develop a Hamiltonian Markov Chain Monte Carlo method to obtain the linear density field from a posterior probability function that consists of two components: a prior of a Gaussian density field with a given linear spectrum and a likelihood term that is given by the current density field. The present-day density field can be reconstructed from galaxy groups using the method developed in Wang et al. Using a realistic mock Sloan Digital Sky Survey DR7, obtained by populating dark matter halos in the Millennium simulation (MS) with galaxies, we show that our method can effectively and accurately recover both the amplitudes and phases of the initial, linear density field. To examine the accuracy of our method, we use N-body simulations to evolve these reconstructed initial conditions to the present day. The resimulated density field thus obtained accurately matches the original density field of the MS in the density range 0.3 \\lesssim \\rho /\\bar{\\rho } \\lesssim 20 without any significant bias. In particular, the Fourier phases of the resimulated density fields are tightly correlated with those of the original simulation down to a scale corresponding to a wavenumber of ~1 h Mpc-1, much smaller than the translinear scale, which corresponds to a wavenumber of ~0.15 h Mpc-1.

  20. Constraining Saturn's interior density profile from precision gravity field measurement obtained during Grand Finale

    Science.gov (United States)

    Movshovitz, N.; Fortney, J. J.; Helled, R.; Hubbard, W. B.; Mankovich, C.; Thorngren, D.; Wahl, S. M.; Militzer, B.; Durante, D.

    2017-12-01

    The external gravity field of a planetary body is determined by the distribution of mass in its interior. Therefore, a measurement of the external field, properlyinterpreted, tells us about the interior density profile, ρ(r), which in turn can be used to constrain the composition in the interior and thereby learn about theformation mechanism of the planet. Recently, very high precision measurements of the gravity coefficients for Saturn have been made by the radio science instrument on the Cassini spacecraft during its Grand Finale orbits. The resulting coefficients come with an associated uncertainty. The task of matching a given density profile to a given set of gravity coefficients is relatively straightforward, but the question of how to best account for the uncertainty is not. In essentially all prior work on matching models to gravity field data inferences about planetary structure have rested on assumptions regarding the imperfectly known H/He equation of state and the assumption of an adiabatic interior. Here we wish to vastly expand the phase space of such calculations. We present a framework for describing all the possible interior density structures of a Jovian planet constrained by a given set of gravity coefficients and their associated uncertainties. Our approach is statistical. We produce a random sample of ρ(a) curves drawn from the underlying (and unknown) probability distribution of all curves, where ρ is the density on an interior level surface with equatorial radius a. Since the resulting set of density curves is a random sample, that is, curves appear with frequency proportional to the likelihood of their being consistent with the measured gravity, we can compute probability distributions for any quantity that is a function of ρ, such as central pressure, oblateness, core mass and radius, etc. Our approach is also Bayesian, in that it can utilize any prior assumptions about the planet's interior, as necessary, without being overly

  1. An algorithm for the calculation of three-dimensional ICRF fields in tokamak geometry

    International Nuclear Information System (INIS)

    Smithe, D.N.; Kammash, T.

    1987-01-01

    A computational scheme is developed which permits tractable calculation of three-dimensional full-wave solutions to the Vlasov-Maxwell equations under typical ion cyclotron range of frequencies (ICRF) experimental conditions. The method is unique in that power deposition to the plasma is determined via the anti-Hermitian part of a truncated warm plasma dielectric operator, rather than as the result of an assumed phenomenological collision frequency. The resulting computer code allows arbitrary variation of density, temperature, magnetic field and minority concentration in the poloidal plane by performing a convolution of poloidal modes to produce a coupled system of differential equations in the radial variable. By assuming no inhomogeneity along the toroidal axis, an inverse transform over k parallel is performed, yielding the global three-dimensional fast wave field solutions. The application of the code to TFTR-like plasmas shows a mild resonance structure in antenna loading related to the changing number of wavelengths between the antenna and the resonance layer. (author)

  2. A hybrid analytical model for open-circuit field calculation of multilayer interior permanent magnet machines

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Zhen [School of Electrical Engineering and Automation, Tianjin University, Tianjin 300072 (China); Xia, Changliang [School of Electrical Engineering and Automation, Tianjin University, Tianjin 300072 (China); Tianjin Engineering Center of Electric Machine System Design and Control, Tianjin 300387 (China); Yan, Yan, E-mail: yanyan@tju.edu.cn [School of Electrical Engineering and Automation, Tianjin University, Tianjin 300072 (China); Geng, Qiang [Tianjin Engineering Center of Electric Machine System Design and Control, Tianjin 300387 (China); Shi, Tingna [School of Electrical Engineering and Automation, Tianjin University, Tianjin 300072 (China)

    2017-08-01

    Highlights: • A hybrid analytical model is developed for field calculation of multilayer IPM machines. • The rotor magnetic field is calculated by the magnetic equivalent circuit method. • The field in the stator and air-gap is calculated by subdomain technique. • The magnetic scalar potential on rotor surface is modeled as trapezoidal distribution. - Abstract: Due to the complicated rotor structure and nonlinear saturation of rotor bridges, it is difficult to build a fast and accurate analytical field calculation model for multilayer interior permanent magnet (IPM) machines. In this paper, a hybrid analytical model suitable for the open-circuit field calculation of multilayer IPM machines is proposed by coupling the magnetic equivalent circuit (MEC) method and the subdomain technique. In the proposed analytical model, the rotor magnetic field is calculated by the MEC method based on the Kirchhoff’s law, while the field in the stator slot, slot opening and air-gap is calculated by subdomain technique based on the Maxwell’s equation. To solve the whole field distribution of the multilayer IPM machines, the coupled boundary conditions on the rotor surface are deduced for the coupling of the rotor MEC and the analytical field distribution of the stator slot, slot opening and air-gap. The hybrid analytical model can be used to calculate the open-circuit air-gap field distribution, back electromotive force (EMF) and cogging torque of multilayer IPM machines. Compared with finite element analysis (FEA), it has the advantages of faster modeling, less computation source occupying and shorter time consuming, and meanwhile achieves the approximate accuracy. The analytical model is helpful and applicable for the open-circuit field calculation of multilayer IPM machines with any size and pole/slot number combination.

  3. Magnetic moment calculation for p+d→ 3 He+γ process in Big=bang nucleosynthesis with effective field theory

    International Nuclear Information System (INIS)

    Bayegan, S.; Sadeghi, H.

    2004-01-01

    In big-bang nucleosynthesis, processes relevant ti increasing of nucleon density are more important. One of the theories that its solutions more accurately explain the experimental works is Effective Field Theory in this paper. Magnetic moment (χM1) for radiative capture of protons by deuterons p + d → 3 He+γ process is calculated using Effective Field Theory. The calculation includes coulomb interaction up to next-to -next-leading order (N 2 LO)

  4. Magnetic field dependence of the critical current density in YBa2Cu3Ox ceramics

    International Nuclear Information System (INIS)

    Zhukov, A.A.; Moshchalkov, V.V.; Komarkov, D.A.; Shabatin, V.P.; Gordeev, S.N.; Shelomov, D.V.

    1989-01-01

    Three magnetic field ranges corresponding to different critical current density j c behavior have been found out. They correlate with grain magnetization changes. The inverse critical current density is shown to depend linearly on the sample cross-section due to the magnetic field induced by the flowing current

  5. Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides

    Science.gov (United States)

    Hinuma, Yoyo; Hayashi, Hiroyuki; Kumagai, Yu; Tanaka, Isao; Oba, Fumiyasu

    2017-09-01

    High-throughput first-principles calculations based on density functional theory (DFT) are a powerful tool in data-oriented materials research. The choice of approximation to the exchange-correlation functional is crucial as it strongly affects the accuracy of DFT calculations. This study compares performance of seven approximations, six of which are based on Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) with and without Hubbard U and van der Waals corrections (PBE, PBE+U, PBED3, PBED3+U, PBEsol, and PBEsol+U), and the strongly constrained and appropriately normed (SCAN) meta-GGA on the energetics and crystal structure of elementary substances and binary oxides. For the latter, only those with closed-shell electronic structures are considered, examples of which include C u2O , A g2O , MgO, ZnO, CdO, SnO, PbO, A l2O3 , G a2O3 , I n2O3 , L a2O3 , B i2O3 , Si O2 , Sn O2 , Pb O2 , Ti O2 , Zr O2 , Hf O2 , V2O5 , N b2O5 , T a2O5 , Mo O3 , and W O3 . Prototype crystal structures are selected from the Inorganic Crystal Structure Database (ICSD) and cation substitution is used to make a set of existing and hypothetical oxides. Two indices are proposed to quantify the extent of lattice and internal coordinate relaxation during a calculation. The former is based on the second invariant and determinant of the transformation matrix of basis vectors from before relaxation to after relaxation, and the latter is derived from shifts of internal coordinates of atoms in the unit cell. PBED3, PBEsol, and SCAN reproduce experimental lattice parameters of elementary substances and oxides well with few outliers. Notably, PBEsol and SCAN predict the lattice parameters of low dimensional structures comparably well with PBED3, even though these two functionals do not explicitly treat van der Waals interactions. SCAN gives formation enthalpies and Gibbs free energies closest to experimental data, with mean errors (MEs) of 0.01 and -0.04 eV, respectively, and root

  6. A methodology for calculating photovoltaic field output and effect of solar tracking strategy

    International Nuclear Information System (INIS)

    Hu, Yeguang; Yao, Yingxue

    2016-01-01

    Highlights: • A new methodology for calculating PV field output is proposed. • The reduction of diffuse radiation and albedo due to shading is considered. • The shadow behavior is accurately analyzed at a cell level. • Several simplified measures are taken to reduce the calculation work. • The field outputs with different solar tracking strategies are compared. - Abstract: This paper proposes an effective methodology for calculating the photovoltaic field output. A combination of two methods is first presented for optical performance calculation: point projection method for direction radiation, and Monte Carlo ray-tracing method for both diffuse radiation and albedo radiation. Based on the optical calculation, an accurate output of the photovoltaic field can be obtained through a cell-level simulation of PV system. Several simplified measures are taken to reduce the large amount of calculation work. The proposed methodology has been validated for accurate and fast calculation of field output. With the help of the developed code, this paper deals with the performance comparison between four typical tracking strategies. Through the comparative analysis, the field output is proved to be related to the tracking strategy. For a regular photovoltaic field, the equatorial and elevation-rolling tracking show the superior performance in annual field output to the azimuth-elevation and rolling-elevation tracking. A reasonable explanation for this difference has been presented in this paper.

  7. Measurement and calculation of radiation fields of the Sandia irradiator for dried sewage solids

    International Nuclear Information System (INIS)

    Morris, M.E.

    1981-03-01

    The radiation field of the Sandia Irradiator for Dried Sewage Solids was measured. The results of the measurement are given in this report. In addition, theoretical calculations of the fields are given and then compared with the measured values. Elementary models of the radiation source geometry and irradiated product are found to be adequate and thus allow us to duplicate (through calculation) the important features of the measured fields

  8. Far-infrared imaging arrays for fusion plasma density and magnetic field measurements

    International Nuclear Information System (INIS)

    Neikirk, D.P.; Rutledge, D.B.

    1982-01-01

    Far-infrared imaging detector arrays are required for the determination of density and local magnetic field in fusion plasmas. Analytic calculations point out the difficulties with simple printed slot and dipole antennas on ungrounded substrates for use in submillimeter wave imaging arrays because of trapped surface waves. This is followed by a discussion of the use of substrate-lens coupling to eliminate the associated trapped surface modes responsible for their poor performance. This integrates well with a modified bow-tie antenna and permits diffraction-limited imaging. Arrays using bismuth microbolometers have been successfully fabricated and tested at 1222μm and 119μm. A 100 channel pilot experiment designed for the UCLA Microtor tokamak is described. (author)

  9. Calculation of probability density functions for temperature and precipitation change under global warming

    International Nuclear Information System (INIS)

    Watterson, Ian G.

    2007-01-01

    Full text: he IPCC Fourth Assessment Report (Meehl ef al. 2007) presents multi-model means of the CMIP3 simulations as projections of the global climate change over the 21st century under several SRES emission scenarios. To assess the possible range of change for Australia based on the CMIP3 ensemble, we can follow Whetton etal. (2005) and use the 'pattern scaling' approach, which separates the uncertainty in the global mean warming from that in the local change per degree of warming. This study presents several ways of representing these two factors as probability density functions (PDFs). The beta distribution, a smooth, bounded, function allowing skewness, is found to provide a useful representation of the range of CMIP3 results. A weighting of models based on their skill in simulating seasonal means in the present climate over Australia is included. Dessai ef al. (2005) and others have used Monte-Carlo sampling to recombine such global warming and scaled change factors into values of net change. Here, we use a direct integration of the product across the joint probability space defined by the two PDFs. The result is a cumulative distribution function (CDF) for change, for each variable, location, and season. The median of this distribution provides a best estimate of change, while the 10th and 90th percentiles represent a likely range. The probability of exceeding a specified threshold can also be extracted from the CDF. The presentation focuses on changes in Australian temperature and precipitation at 2070 under the A1B scenario. However, the assumption of linearity behind pattern scaling allows results for different scenarios and times to be simply obtained. In the case of precipitation, which must remain non-negative, a simple modification of the calculations (based on decreases being exponential with warming) is used to avoid unrealistic results. These approaches are currently being used for the new CSIRO/ Bureau of Meteorology climate projections

  10. High current density toroidal pinch discharges with weak toroidal fields

    International Nuclear Information System (INIS)

    Brunsell, P.; Brzozowski, J.; Drake, J.R.; Hellblom, G.; Kaellne, E.; Mazur, S.; Nordlund, P.

    1990-01-01

    Toroidal discharges in the ultralow q regime (ULQ) have been studied in the rebuilt Extrap TI device. ULQ discharges are sustained for pulse lengths exceeding 1 ms, which corresponds to more than 10 resistiv shell times. Values for the safety factor at the vacuum vessel wall are between rational values: 1/(n+1) -2 . The magnetic fluctuation level increases during the transition between rational values of q(a). For very low values of q(a), the loop voltage increases and the toroidal field development in the discharge exhibits the characteristic behaviour of the setting-up phase of a field reversed pinch. (author) 1 ref., 2 figs., 1 tab

  11. THE NUMERICAL ALGORITHM FOR CALCULATING TEMPERATURE FIELDS OF THE PNEUMATIC TIRES DURING VULCANIZATION

    Directory of Open Access Journals (Sweden)

    S. G. Tikhomirov

    2015-01-01

    Full Text Available In the article discussed the mathematical formulation and numerical algorithm for solving the problem of calculating the temperature field in the process vulcanizing of the product, whose the thermal characteristics are depended on the temperature. As a mathematical model considered the system of differential equations of heat conduction, taking into account the change in the coefficients of thermal conductivity and heat density in multilayer product of the temperature. The system of equations is solved for a given initial distribution of temperature and for a given (time-dependent temperatures on the border of the product to the press-mold and to the diaphragm. On the border of the contacts of adjacent layers are given the condition of continuity of temperature and heat flux. Change of the thermal conductivity from the time is approximated by linear functions. The activation energy of the vulcanization process is determined on the basis of experimental data obtained in the control test samples using a reometer. Considering the function representing the corresponding integrals of the thermal conductivity, the original system of differential equations is transformed to an equivalent system of differential equations convenient for constructing numerical algorithms for solving the problem. The resulting system of partial differential equations derived using the method of finite-difference approximation is replaced by a system of algebraic equations. Solution of the system of algebraic equations is carried out under the scheme explicit difference approximation. In the article calculated the temperature field for the tire at given initial and boundary conditions. Stability and accuracy of the numerical algorithm for solving the problem is demonstrated by the calculations performed with different sampling step along the time and space coordinates. Assessment of the degree of completion of the process is carried out by calculated equivalent time for

  12. Effect of disorder on the density of states of a two-dimensional electron gas under magnetic field

    International Nuclear Information System (INIS)

    Bonifacie, S.; Meziani, Y.M.; Chaubet, C.; Jouault, B.; Raymond, A.

    2004-01-01

    We have calculated the density of states (DOS) of a two-dimensional electron gas in a perpendicular magnetic field, using a multiple scattering method, in the ultraquantum limit. We have considered doped and disordered 2D systems. The results of the scattering method are compared with direct simulations of disordered samples. Using the DOS, we have studied the metal-insulator transition and the magnetic freeze-out including a comparison with experimental results

  13. Expansion Of The Magnetic Flux Density Field In Toroidal Harmonics

    CERN Document Server

    AUTHOR|(CDS)2290414; Bottura, Luca; Felcini, Enrico

    CERN (Conseil Européen pour la Recherche Nucléaire) is recognized worldwide as the main research laboratory in the field of particle physics. Inevitably, all this requires the use of the most advanced technologies, both from the point of view of the instruments and the analytical descriptive methods. One of the numerous potentials of the work carried out at CERN concerns the possibility of exploiting the aforementioned technologies even in contexts distant from the physics of particles, with the result of influencing the technological advancement of many areas. For example, one of the most widely employed theories at CERN, regarding the analytical description of the magnetic flux density inside solenoidal magnets (or approximable as such under suitable assumptions) for the acceleration of particles, is the so-called multipole expansion. This is a two-dimensional or three-dimensional analysis of the distribution of the magnetic flux density generated by the windings of a magnet. The magnet in question ca...

  14. The reversed-field pinch as a poloidal-field-dominated, compact, high-power-density fusion system

    International Nuclear Information System (INIS)

    Krakowski, R.A.

    1988-01-01

    This paper discusses the feasibility of reversed-field pinch devices as future thermonuclear reactors. Safety, cost, ion temperatures, Lawson numbers, and power densities are reviewed for these types of devices. 12 refs., 2 figs., 1 tab

  15. Volumetric breast density estimation from full-field digital mammograms.

    NARCIS (Netherlands)

    Engeland, S. van; Snoeren, P.R.; Huisman, H.J.; Boetes, C.; Karssemeijer, N.

    2006-01-01

    A method is presented for estimation of dense breast tissue volume from mammograms obtained with full-field digital mammography (FFDM). The thickness of dense tissue mapping to a pixel is determined by using a physical model of image acquisition. This model is based on the assumption that the breast

  16. Acoustic Force Density Acting on Inhomogeneous Fluids in Acoustic Fields

    DEFF Research Database (Denmark)

    Karlsen, Jonas Tobias; Augustsson, Per; Bruus, Henrik

    2016-01-01

    , the theory predicts a relocation of the inhomogeneities into stable field-dependent configurations, which are qualitatively different from the horizontally layered configurations due to gravity. Experimental validation is obtained by confocal imaging of aqueous solutions in a glass-silicon microchip....

  17. Perturbation Theory of the Cosmological Log-Density Field

    DEFF Research Database (Denmark)

    Wang, Xin; Neyrinck, Mark; Szapudi, István

    2011-01-01

    , motivating an analytic study of it. In this paper, we develop cosmological perturbation theory for the power spectrum of this field. Our formalism is developed in the context of renormalized perturbation theory, which helps to regulate the convergence behavior of the perturbation series, and of the Taylor...

  18. Coaxial plasma gun in the high density regime and injection into a helical field

    Energy Technology Data Exchange (ETDEWEB)

    Schaer, S.F. [Ecole Polytechnique Federale, Lausanne (Switzerland). Centre de Recherche en Physique des Plasma (CRPP)

    1994-02-01

    A modified coaxial gun in the high density regime of 20-70 mT of He restgas, energized by a 1200 HV sinusoidally damped capacitor discharge with peak currents of 86 kA in a potential range of 10-15 kV, was investigated. The acceleration of the current sheet inside the gun was studied, and an MHD current element model derived, in good agreement with experiment, indicating that thermal diffusion can be neglected during the acceleration phase and furthermore explains the sheet velocity limitation. At the muzzle the plasma is magnetized by inducing a toroidal current through a permanent radial field, generating poloidal field. The injection of the generated current-carrying plasma torus into the driftspace was studied by means of a diamagnetic probe array, for 1) toroidal bias field, and 2) helical bias field. The inner electrode (negative polarity) is continued into the driftspace by a considerably thinner, pyrex insulated central conductor, generating the toroidal bias. Quasi-Tokamak geometry is reached in the helical case. The necessary axial bias field strength was then calculated. Second half-period breakdown was observed, thus a positive electrode was present most of the time. This is a unique way to achieve autopreionisation. Plasma gun operation is very much breakdown dependent, specially in the region of the muzzle. This made it necessary to construct a special compensation coil for the axial field coil. The mean torus speed in the driftspace was 2.2 cm/{mu}sec. The tori were azimuthally homogeneous and exhibited enhanced stability. Transverse expansion at ejection and in the driftspace is prevented by a unique rarefaction wave-pattern resulting from the Mach 50 flow. The toroidal current was observed to decay continuously, not abruptly. No n type or oscillatory instabilities were encountered. These findings are important for future designs of guns where a stable and homogenous torus is needed, such as magnetic confinement injectors. (author) 39 figs., 38 refs.

  19. Coaxial plasma gun in the high density regime and injection into a helical field

    International Nuclear Information System (INIS)

    Schaer, S.F.

    1994-02-01

    A modified coaxial gun in the high density regime of 20-70 mT of He restgas, energized by a 1200 HV sinusoidally damped capacitor discharge with peak currents of 86 kA in the potential range of 10-15 kV, was investigated. The acceleration of the current sheet inside the gun was studied, and an MHD current element model derived, in good agreement with experiment, indicating that thermal diffusion can be neglected during the acceleration phase and furthermore explains the sheet velocity limitation. At the muzzle the plasma is magnetized by inducing a toroidal current through a permanent radial field, generating poloidal field. The injection of the generated current-carrying plasma torus into the driftspace was studied by means of a diamagnetic probe array, for 1) toroidal bias field, and 2) helical bias field. The inner electrode (negative polarity) is continued into the driftspace by a considerably thinner, pyrex insulated central conductor, generating the toroidal bias. Quasi-Tokamak geometry is reached in the helical case. The necessary axial bias field strength was then calculated. Second half-period breakdown was observed, thus a positive electrode was present most of the time. This is a unique way to achieve autopreionisation. Plasma gun operation is very much breakdown dependent, specially in the region of the muzzle. This made it necessary to construct a special compensation coil for the axial field coil. The mean torus speed in the driftspace was 2.2 cm/μsec. The tori were azimuthally homogeneous and exhibited enhanced stability. Transverse expansion at ejection and in the driftspace is prevented by a unique rarefaction wave-pattern resulting from the Mach 50 flow. The toroidal current was observed to decay continuously, not abruptly. No n type or oscillatory instabilities were encountered. These findings are important for future designs of guns where a stable and homogenous torus is needed, such as magnetic confinement injectors. (author) 39 figs., 38 refs

  20. Density functional theory calculations of the water interactions with ZrO2 nanoparticles Y2O3 doped

    Science.gov (United States)

    Subhoni, Mekhrdod; Kholmurodov, Kholmirzo; Doroshkevich, Aleksandr; Asgerov, Elmar; Yamamoto, Tomoyuki; Lyubchyk, Andrei; Almasan, Valer; Madadzada, Afag

    2018-03-01

    Development of a new electricity generation techniques is one of the most relevant tasks, especially nowadays under conditions of extreme growth in energy consumption. The exothermic heterogeneous electrochemical energy conversion to the electric energy through interaction of the ZrO2 based nanopowder system with atmospheric moisture is one of the ways of electric energy obtaining. The questions of conversion into the electric form of the energy of water molecules adsorption in 3 mol% Y2O3 doped ZrO2 nanopowder systems were investigated using the density functional theory calculations. The density functional theory calculations has been realized as in the Kohn-Sham formulation, where the exchange-correlation potential is approximated by a functional of the electronic density. The electronic density, total energy and band structure calculations are carried out using the all-electron, full potential, linear augmented plane wave method of the electronic density and related approximations, i.e. the local density, the generalized gradient and their hybrid approximations.

  1. Selection of logging-based TOC calculation methods for shale reservoirs: A case study of the Jiaoshiba shale gas field in the Sichuan Basin

    Directory of Open Access Journals (Sweden)

    Renchun Huang

    2015-03-01

    Full Text Available Various methods are available for calculating the TOC of shale reservoirs with logging data, and each method has its unique applicability and accuracy. So it is especially important to establish a regional experimental calculation model based on a thorough analysis of their applicability. With the Upper Ordovician Wufeng Fm-Lower Silurian Longmaxi Fm shale reservoirs as an example, TOC calculation models were built by use of the improved ΔlgR, bulk density, natural gamma spectroscopy, multi-fitting and volume model methods respectively, considering the previous research results and the geologic features of the area. These models were compared based on the core data. Finally, the bulk density method was selected as the regional experimental calculation model. Field practices demonstrated that the improved ΔlgR and natural gamma spectroscopy methods are poor in accuracy; although the multi-fitting method and bulk density method have relatively high accuracy, the bulk density method is simpler and wider in application. For further verifying its applicability, the bulk density method was applied to calculate the TOC of shale reservoirs in several key wells in the Jiaoshiba shale gas field, Sichuan Basin, and the calculation accuracy was clarified with the measured data of core samples, showing that the coincidence rate of logging-based TOC calculation is up to 90.5%–91.0%.

  2. A modified method of calculating the lateral build-up ratio for small electron fields

    International Nuclear Information System (INIS)

    Tyner, E; McCavana, P; McClean, B

    2006-01-01

    This note outlines an improved method of calculating dose per monitor unit values for small electron fields using Khan's lateral build-up ratio (LBR). This modified method obtains the LBR directly from the ratio of measured, surface normalized, electron beam percentage depth dose curves. The LBR calculated using this modified method more accurately accounts for the change in lateral scatter with decreasing field size. The LBR is used along with Khan's dose per monitor unit formula to calculate dose per monitor unit values for a set of small fields. These calculated dose per monitor unit values are compared to measured values to within 3.5% for all circular fields and electron energies examined. The modified method was further tested using a small triangular field. A maximum difference of 4.8% was found. (note)

  3. Error Propagation dynamics: from PIV-based pressure reconstruction to vorticity field calculation

    Science.gov (United States)

    Pan, Zhao; Whitehead, Jared; Richards, Geordie; Truscott, Tadd; USU Team; BYU Team

    2017-11-01

    Noninvasive data from velocimetry experiments (e.g., PIV) have been used to calculate vorticity and pressure fields. However, the noise, error, or uncertainties in the PIV measurements would eventually propagate to the calculated pressure or vorticity field through reconstruction schemes. Despite the vast applications of pressure and/or vorticity field calculated from PIV measurements, studies on the error propagation from the velocity field to the reconstructed fields (PIV-pressure and PIV-vorticity are few. In the current study, we break down the inherent connections between PIV-based pressure reconstruction and PIV-based vorticity calculation. The similar error propagation dynamics, which involve competition between physical properties of the flow and numerical errors from reconstruction schemes, are found in both PIV-pressure and PIV-vorticity reconstructions.

  4. Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals.

    Science.gov (United States)

    Nandi, Prithwish Kumar; Valsakumar, M C; Chandra, Sharat; Sahu, H K; Sundar, C S

    2010-09-01

    We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare the relative performance of local density approximation (LDA) and generalized gradient approximation (GGA) for predicting such physical properties for these metals. We also make a relative study between two different flavors of GGA exchange correlation functional, namely PW91 and PBE. These calculations show that there is a discrepancy between DFT calculations and experimental data. In order to understand this discrepancy in the calculation of vacancy formation energy, we introduce a correction for the surface intrinsic error corresponding to an exchange correlation functional using the scheme implemented by Mattsson et al (2006 Phys. Rev. B 73 195123) and compare the effectiveness of the correction scheme for Al and the 3d transition metals.

  5. A hybrid analytical model for open-circuit field calculation of multilayer interior permanent magnet machines

    Science.gov (United States)

    Zhang, Zhen; Xia, Changliang; Yan, Yan; Geng, Qiang; Shi, Tingna

    2017-08-01

    Due to the complicated rotor structure and nonlinear saturation of rotor bridges, it is difficult to build a fast and accurate analytical field calculation model for multilayer interior permanent magnet (IPM) machines. In this paper, a hybrid analytical model suitable for the open-circuit field calculation of multilayer IPM machines is proposed by coupling the magnetic equivalent circuit (MEC) method and the subdomain technique. In the proposed analytical model, the rotor magnetic field is calculated by the MEC method based on the Kirchhoff's law, while the field in the stator slot, slot opening and air-gap is calculated by subdomain technique based on the Maxwell's equation. To solve the whole field distribution of the multilayer IPM machines, the coupled boundary conditions on the rotor surface are deduced for the coupling of the rotor MEC and the analytical field distribution of the stator slot, slot opening and air-gap. The hybrid analytical model can be used to calculate the open-circuit air-gap field distribution, back electromotive force (EMF) and cogging torque of multilayer IPM machines. Compared with finite element analysis (FEA), it has the advantages of faster modeling, less computation source occupying and shorter time consuming, and meanwhile achieves the approximate accuracy. The analytical model is helpful and applicable for the open-circuit field calculation of multilayer IPM machines with any size and pole/slot number combination.

  6. Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2

    International Nuclear Information System (INIS)

    Ravindran, P.; Fast, L.; Korzhavyi, P.A.; Johansson, B.; Wills, J.; Eriksson, O.

    1998-01-01

    A theoretical formalism to calculate the single crystal elastic constants for orthorhombic crystals from first principle calculations is described. This is applied for TiSi 2 and we calculate the elastic constants using a full potential linear muffin-tin orbital method using the local density approximation (LDA) and generalized gradient approximation (GGA). The calculated values compare favorably with recent experimental results. An expression to calculate the bulk modulus along crystallographic axes of single crystals, using elastic constants, has been derived. From this the calculated linear bulk moduli are found to be in good agreement with the experiments. The shear modulus, Young's modulus, and Poisson's ratio for ideal polycrystalline TiSi 2 are also calculated and compared with corresponding experimental values. The directional bulk modulus and the Young's modulus for single crystal TiSi 2 are estimated from the elastic constants obtained from LDA as well as GGA calculations and are compared with the experimental results. The shear anisotropic factors and anisotropy in the linear bulk modulus are obtained from the single crystal elastic constants. From the site and angular momentum decomposed density of states combined with a charge density analysis and the elastic anisotropies, the chemical bonding nature between the constituents in TiSi 2 is analyzed. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal. The calculated elastic properties are found to be in good agreement with experimental values when the generalized gradient approximation is used for the exchange and correlation potential. copyright 1998 American Institute of Physics

  7. Density nonlinearities and a field theory for the dynamics of simple fluids

    OpenAIRE

    Mazenko, Gene F.; Yeo, Joonhyun

    1994-01-01

    We study the role of the Jacobian arising from a constraint enforcing the nonlinear relation: ${\\bf g}=\\rho{\\bf V}$, where $\\rho,\\: {\\bf g}$ and ${\\bf V}$ are the mass density, the momentum density and the local velocity field, respectively, in the field theoretic formulation of the nonlinear fluctuating hydrodynamics of simple fluids. By investigating the Jacobian directly and by developing a field theoretic formulation without the constraint, we find that no changes in dynamics result as co...

  8. Using Magnetic Fields to Create and Control High Energy Density Matter

    Energy Technology Data Exchange (ETDEWEB)

    Herrmann, Mark [Sandia National Laboratory

    2012-05-09

    The recently refurbished Z facility at Sandia National Laboratories is the world’s largest pulsed power driver. Z can efficiently deliver currents as large as 26 Million Amperes to centimeter scale loads. These large currents create large magnetic fields that, in turn, create very large pressures in conducting materials. These very large pressures have been used to create unique conditions for high energy density science experiments for a variety of applications. Recently, we have been exploring the use of very strong magnetic fields to significantly relax the requirements for achieving inertial confinement fusion self heating1. The magnetized liner inertial fusion (MagLIF) concept relies on a cylindrically imploding liner, an axial magnetic field, and a laser heated fuel region. We hope to achieve significant fusion yield on the Z facility with this concept. Initial experiments assessing the growth of the Magneto-Rayleigh Taylor instability are promising and recent calculational work has identified an approach to achieving high gain with this concept.

  9. Convergence of highly parallel stray field calculation using the fast multipole method on irregular meshes

    Science.gov (United States)

    Palmesi, P.; Abert, C.; Bruckner, F.; Suess, D.

    2018-05-01

    Fast stray field calculation is commonly considered of great importance for micromagnetic simulations, since it is the most time consuming part of the simulation. The Fast Multipole Method (FMM) has displayed linear O(N) parallelization behavior on many cores. This article investigates the error of a recent FMM approach approximating sources using linear—instead of constant—finite elements in the singular integral for calculating the stray field and the corresponding potential. After measuring performance in an earlier manuscript, this manuscript investigates the convergence of the relative L2 error for several FMM simulation parameters. Various scenarios either calculating the stray field directly or via potential are discussed.

  10. Calculation of electromagnetic fields and forces in coil systems of arbitrary geometry

    International Nuclear Information System (INIS)

    Sackett, S.J.

    1975-01-01

    A computer program, EFFI, is described which calculates the electric and magnetic fields due to an arbitrary spatial distribution of current-carrying circular loops, circular arcs, and straight lines. The electric field is assumed to arise solely from the time variation of the magnetic field, and the magnetic field due to the changing electric field is assumed to be negligible. In addition, the conductor bundle elements (loops, arcs, lines) are assumed to be absent. Electric and magnetic flux lines and magnetic forces and inductances are also calculated by the program. The algorithm used in the code, which is based on a combination of direct and numerical integration using the Biot-Savart law, is discussed. The methods used to maintain accuracy in calculating fields within the conductor bundle, in particular, are detailed. Several examples are then presented to illustrate the input and output features as well as the accuracy obtained and the running time required

  11. Ab initio quasi-particle approximation bandgaps of silicon nanowires calculated at density functional theory/local density approximation computational effort

    Energy Technology Data Exchange (ETDEWEB)

    Ribeiro, M., E-mail: ribeiro.jr@oorbit.com.br [Office of Operational Research for Business Intelligence and Technology, Principal Office, Buffalo, Wyoming 82834 (United States)

    2015-06-21

    Ab initio calculations of hydrogen-passivated Si nanowires were performed using density functional theory within LDA-1/2, to account for the excited states properties. A range of diameters was calculated to draw conclusions about the ability of the method to correctly describe the main trends of bandgap, quantum confinement, and self-energy corrections versus the diameter of the nanowire. Bandgaps are predicted with excellent accuracy if compared with other theoretical results like GW, and with the experiment as well, but with a low computational cost.

  12. Ab initio quasi-particle approximation bandgaps of silicon nanowires calculated at density functional theory/local density approximation computational effort

    International Nuclear Information System (INIS)

    Ribeiro, M.

    2015-01-01

    Ab initio calculations of hydrogen-passivated Si nanowires were performed using density functional theory within LDA-1/2, to account for the excited states properties. A range of diameters was calculated to draw conclusions about the ability of the method to correctly describe the main trends of bandgap, quantum confinement, and self-energy corrections versus the diameter of the nanowire. Bandgaps are predicted with excellent accuracy if compared with other theoretical results like GW, and with the experiment as well, but with a low computational cost

  13. Comparison of measured and calculated doses for narrow MLC defined fields

    International Nuclear Information System (INIS)

    Lydon, J.; Rozenfeld, A.; Lerch, M.

    2002-01-01

    Full text: The introduction of Intensity Modulated Radiotherapy (IMRT) has led to the use of narrow fields in the delivery of radiation doses to patients. Such fields are not well characterized by calculation methods commonly used in radiotherapy treatment planning systems. The accuracy of the dose calculation algorithm must therefore be investigated prior to clinical use. This study looked at symmetrical and asymmetrical 0.1 to 3cm wide fields delivered with a Varian CL2100C 6MV photon beam. Measured doses were compared to doses calculated using Pinnacle, the ADAC radiotherapy treatment planning system. Two high resolution methods of measuring dose were used. A MOSFET detector in a water phantom and radiographic film in a solid water phantom with spatial resolutions of 10 and 89μm respectively. Dose calculations were performed using the collapsed cone convolution algorithm in Pinnacle with a 0.1cm dose calculation grid in the MLC direction. The effect of Pinnacle not taking into account the rounded leaf ends was simulated by offsetting the leaves by 0.1cm in the dose calculation. Agreement between measurement and calculation is good for fields of 1cm and wider. However, fields of less than 1cm width can show a significant difference between measurement and calculation

  14. Applications of density functional theory calculations to selected problems in hydrocarbon processing

    Science.gov (United States)

    Nabar, Rahul

    Recent advances in theoretical techniques and computational hardware have made it possible to apply Density Functional Theory (DFT) methods to realistic problems in heterogeneous catalysis. Hydrocarbon processing is economically, and strategically, a very important industrial sector in today's world. In this thesis, we employ DFT methods to examine several important problems in hydrocarbon processing. Fischer Tropsch Synthesis (FTS) is a mature technology to convert synthesis gas derived from coal, natural-gas or biomass into liquid fuels, specifically diesel. Iron is an active FTS catalyst, but the absence of detailed reaction mechanisms make it difficult to maximize activity and optimize product distribution. We evaluate thermochemistry, kinetics and Rate Determining Steps (RDS) for Fischer Tropsch Synthesis on several models of Fe catalysts: Fe(110), Fe(211) and Pt promoted Fe(110). Our studies indicated that CO-dissociation is likely to be the RDS under most reaction conditions, but the DFT-calculated activation energy ( Ea) for direct CO dissociation was too large to explain the observed catalyst activity. Consequently we demonstrate that H-assisted CO-dissociation pathways are competitive with direct CO dissociation on both Co and Fe catalysts and could be responsible for a major fraction of the reaction flux (especially at high CO coverages). We then extend this alternative mechanistic model to closed-packed facets of nine transition metal catalysts (Fe, Co, Ni, Ru, Rh, Pd, Os, Ir and Pt). H-assisted CO dissociation offers a kinetically easier route on each of the metals studied. DFT methods are also applied to another problem from the petroleum industry: discovery of poison-resistant, bimetallic, alloy catalysts (poisons: C, S, CI, P). Our systematic screening studies identify several Near Surface Alloys (NSAs) that are expected to be highly poison-resistant yet stable and avoiding adsorbate induced reconstruction. Adsorption trends are also correlated with

  15. 2d Model Field Theories at Finite Temperature and Density

    OpenAIRE

    Schoen, Verena; Thies, Michael

    2000-01-01

    In certain 1+1 dimensional field theoretic toy models, one can go all the way from microscopic quarks via the hadron spectrum to the properties of hot and dense baryonic matter in an essentially analytic way. This "miracle" is illustrated through case studies of two popular large N models, the Gross-Neveu and the 't Hooft model - caricatures of the Nambu-Jona-Lasinio model and real QCD, respectively. The main emphasis will be on aspects related to spontaneous symmetry breaking (discrete or co...

  16. Classical calculation of radiative lifetimes of atomic hydrogen in a homogeneous magnetic field

    International Nuclear Information System (INIS)

    Horbatsch, M.W.; Hessels, E.A.; Horbatsch, M.

    2005-01-01

    Radiative lifetimes of hydrogenic atoms in a homogeneous magnetic field of moderate strength are calculated on the basis of classical radiation. The modifications of the Keplerian orbits due to the magnetic field are incorporated by classical perturbation theory. The model is complemented by a classical radiative decay calculation using the radiated Larmor power. A recently derived highly accurate formula for the transition rate of a field-free hydrogenic state is averaged over the angular momentum oscillations caused by the magnetic field. The resulting radiative lifetimes for diamagnetic eigenstates classified by n,m and the diamagnetic energy shift C compare well with quantum results

  17. Molecular Structure And Vibrational Frequencies of Tetrafluoro isophthalonitrile By Hartree-Fock And Density Functional Theory Calculations

    International Nuclear Information System (INIS)

    Ayikoglu, A.

    2008-01-01

    The molecular structure, vibrational frequencies and corresponding vibrational assignments of tetrafluoro isophthalonitrile (TFPN) in the ground state have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G (d, p) basis set. The calculations were utilized in the CS symmetry of TFPN. The obtained vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the observed and calculated results showed that the B3LYP method is superior to the HF method for both the vibrational frequencies and geometric parameters

  18. Unified analytical expressions for calculating resonant frequencies, transimpedances, and equivalent input noise current densities of tuned receiver front ends

    DEFF Research Database (Denmark)

    Liu, Qing Zhong

    1992-01-01

    Unified analytical expressions have been derived for calculating the resonant frequencies, transimpedance and equivalent input noise current densities of the four most widely used tuned optical receiver front ends built with FETs and p-i-n diodes. A more accurate FET model has been used to improve...

  19. The geometrically averaged density of states calculated from the local Green's function as a measure of localization

    International Nuclear Information System (INIS)

    Wortis, R.; Song Yun; Atkinson, W.A.

    2008-01-01

    With the goal of measuring localization in disordered interacting systems, we examine the finite-size scaling of the geometrically averaged density of states calculated from the local Green's function with finite energy resolution. Our results show that, unlike in a simple energy binning procedure, there is no limit in which the finite energy resolution is irrelevant

  20. A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

    DEFF Research Database (Denmark)

    Paidarová, Ivana; Sauer, Stephan P. A.

    2012-01-01

    We have compared the performance of density functional theory (DFT) using five different exchange-correlation functionals with four coupled cluster theory based wave function methods in the calculation of geometrical derivatives of the polarizability tensor of methane. The polarizability gradient...

  1. Quest of halo in 31Ne using Glauber model formalism with deformed relativistic mean field density

    International Nuclear Information System (INIS)

    Sharma, Mahesh K.; Patra, S.K.

    2012-01-01

    The advancement of radio active ion beam (RIB) explored the structure of exotic nuclei, which are away from the β stability line. Such nuclei with weak binding lie at the limit of stability and exhibit some fascinating phenomena. One of them is the formation of one or more nucleon halo structure. It is well established that the interaction cross section of halo nuclei like 11 Li, 11 Be and 19 C show anomalously large interaction cross sections and matter radius than that of their neighboring nuclei. Some recent investigations for 31 Ne predict that has a halo nature. The first experimental evidence also suggests 31 Ne as a halo candidate. The isotope 31 Ne having N=21, which breaks the shell closer structure as a consequence of deformation associated with the strong intruder configuration and having special interest, because it lie at island of inversion. Here we apply the well known Glauber approach with conjunction of deformed relativistic mean field densities of projectile and target nuclei. It is to be noted that Panda et al has done the similar calculation using a spherical density

  2. Low field Monte-Carlo calculations in heterojunctions and quantum wells

    NARCIS (Netherlands)

    Hall, van P.J.; Rooij, de R.; Wolter, J.H.

    1990-01-01

    We present results of low-field Monte-Carlo calculations and compare them with experimental results. The negative absolute mobility of minority electrons in p-type quantum wells, as found in recent experiments, is described quite well.

  3. Electric field and electron density thresholds for coherent auroral echo onset

    International Nuclear Information System (INIS)

    Kustov, A.V.; Uspensky, M.V.; Sofko, G.J.; Koehler, J.A.; Jones, G.O.L.; Williams, P.J.S.

    1993-01-01

    The authors study the threshold dependence of electron density and electric field for the observation of coherent auroral echo onset. They make use of Polar Geophysical Institute 83 MHz auroral radar and the EISCAT facility in Scandanavia, to simultaneously get plasma parameter information and coherent scatter observations. They observe an electron density threshold of roughly 2.5x10 11 m -3 for electric fields of 15 - 20 mV/m (near the Farley-Buneman instability threshold). For electric fields of 5 - 10 mV/m echos are not observed for even twice the previous electron density. Echo strength is observed to have other parametric dependences

  4. Dynamical mean-field theory and path integral renormalisation group calculations of strongly correlated electronic states

    Energy Technology Data Exchange (ETDEWEB)

    Heilmann, D.B.

    2007-02-15

    The two-plane HUBBARD model, which is a model for some electronic properties of undoped YBCO superconductors as well as displays a MOTT metal-to-insulator transition and a metal-to-band insulator transition, is studied within Dynamical Mean-Field Theory using HIRSCH-FYE Monte Carlo. In order to find the different transitions and distinguish the types of insulator, we calculate the single-particle spectral densities, the self-energies and the optical conductivities. We conclude that there is a continuous transition from MOTT to band insulator. In the second part, ground state properties of a diagonally disordered HUBBARD model is studied using a generalisation of Path Integral Renormalisation Group, a variational method which can also determine low-lying excitations. In particular, the distribution of antiferromagnetic properties is investigated. We conclude that antiferromagnetism breaks down in a percolation-type transition at a critical disorder, which is not changed appreciably by the inclusion of correlation effects, when compared to earlier studies. Electronic and excitation properties at the system sizes considered turn out to primarily depend on the geometry. (orig.)

  5. Dynamical mean-field theory and path integral renormalisation group calculations of strongly correlated electronic states

    International Nuclear Information System (INIS)

    Heilmann, D.B.

    2007-02-01

    The two-plane HUBBARD model, which is a model for some electronic properties of undoped YBCO superconductors as well as displays a MOTT metal-to-insulator transition and a metal-to-band insulator transition, is studied within Dynamical Mean-Field Theory using HIRSCH-FYE Monte Carlo. In order to find the different transitions and distinguish the types of insulator, we calculate the single-particle spectral densities, the self-energies and the optical conductivities. We conclude that there is a continuous transition from MOTT to band insulator. In the second part, ground state properties of a diagonally disordered HUBBARD model is studied using a generalisation of Path Integral Renormalisation Group, a variational method which can also determine low-lying excitations. In particular, the distribution of antiferromagnetic properties is investigated. We conclude that antiferromagnetism breaks down in a percolation-type transition at a critical disorder, which is not changed appreciably by the inclusion of correlation effects, when compared to earlier studies. Electronic and excitation properties at the system sizes considered turn out to primarily depend on the geometry. (orig.)

  6. A solution algorithm for calculating photon radiation fields with the aid of the Monte Carlo method

    International Nuclear Information System (INIS)

    Zappe, D.

    1978-04-01

    The MCTEST program and its subroutines for the solution of the Boltzmann transport equation is presented. The program renders possible to calculate photon radiation fields of point or plane gamma sources. After changing two subroutines the calculation can also be carried out for the case of directed incidence of radiation on plane shields of iron or concrete. (author)

  7. Program system for calculating streaming neutron radiation field in reactor cavity

    International Nuclear Information System (INIS)

    He Zhongliang; Zhao Shu.

    1986-01-01

    The A23 neutron albedo data base based on Monte Carlo method well agrees with SAIL albedo data base. RSCAM program system, using Monte Carlo method with albedo approach, is used to calculate streaming neutron radiation field in reactor cavity and containment operating hall. The dose rate distributions calculated with RSCAM in square concrete duct well agree with experiments

  8. Calculation of nuclear level density parameters of some light deformed medical radionuclides using collective excitation modes of observed nuclear spectra

    International Nuclear Information System (INIS)

    Okuducu, S.; Sarac, H.; Akti, N. N.; Boeluekdemir, M. H.; Tel, E.

    2010-01-01

    In this study the nuclear energy level density based on nuclear collective excitation mechanism has been identified in terms of the low-lying collective level bands at near the neutron binding energy. Nuclear level density parameters of some light deformed medical radionuclides used widely in medical applications have been calculated by using different collective excitation modes of observed nuclear spectra. The calculated parameters have been used successfully in estimation of the neutron-capture cross section basic data for the production of new medical radionuclides. The investigated radionuclides have been considered in the region of mass number 40< A< 100. The method used in the present work assumes equidistance spacing of the collective coupled state bands of the interest radionuclides. The present calculated results have been compared with the compiled values from the literatures for s-wave neutron resonance data.

  9. Volumetric breast density estimation from full-field digital mammograms.

    Science.gov (United States)

    van Engeland, Saskia; Snoeren, Peter R; Huisman, Henkjan; Boetes, Carla; Karssemeijer, Nico

    2006-03-01

    A method is presented for estimation of dense breast tissue volume from mammograms obtained with full-field digital mammography (FFDM). The thickness of dense tissue mapping to a pixel is determined by using a physical model of image acquisition. This model is based on the assumption that the breast is composed of two types of tissue, fat and parenchyma. Effective linear attenuation coefficients of these tissues are derived from empirical data as a function of tube voltage (kVp), anode material, filtration, and compressed breast thickness. By employing these, tissue composition at a given pixel is computed after performing breast thickness compensation, using a reference value for fatty tissue determined by the maximum pixel value in the breast tissue projection. Validation has been performed using 22 FFDM cases acquired with a GE Senographe 2000D by comparing the volume estimates with volumes obtained by semi-automatic segmentation of breast magnetic resonance imaging (MRI) data. The correlation between MRI and mammography volumes was 0.94 on a per image basis and 0.97 on a per patient basis. Using the dense tissue volumes from MRI data as the gold standard, the average relative error of the volume estimates was 13.6%.

  10. Development of FEMAG. Calculation code of magnetic field generated by ferritic plates in the tokamak devices

    Energy Technology Data Exchange (ETDEWEB)

    Urata, Kazuhiro [Japan Atomic Energy Research Inst., Naka, Ibaraki (Japan). Naka Fusion Research Establishment

    2003-03-01

    In design of the future fusion devises in which low activation ferritic steel is planned to use as the plasma facing material and/or the inserts for ripple reduction, the appreciation of the error field effect against the plasma as well as the optimization of ferritic plate arrangement to reduce the toroidal field ripple require calculation of magnetic field generated by ferritic steel. However iterative calculations concerning the non-linearity in B-H curve of ferritic steel disturbs high-speed calculation required as the design tool. In the strong toroidal magnetic field that is characteristic in the tokamak fusion devices, fully magnetic saturation of ferritic steel occurs. Hence a distribution of magnetic charges as magnetic field source is determined straightforward and any iteration calculation are unnecessary. Additionally objective ferritic steel geometry is limited to the thin plate and ferritic plates are installed along the toroidal magnetic field. Taking these special conditions into account, high-speed calculation code ''FEMAG'' has been developed. In this report, the formalization of 'FEMAG' code, how to use 'FEMAG', and the validity check of 'FEMAG' in comparison with a 3D FEM code, with the measurements of the magnetic field in JFT-2M are described. The presented examples are numerical results of design studies for JT-60 modification. (author)

  11. Surface heat flow density at the Phlegrean Fields caldera (southern Italy)

    Energy Technology Data Exchange (ETDEWEB)

    Corrado, Gennardo [Naples Univ., Dept. of Geophysics and Volcanology, Naples (Italy); De Lorenzo, Salvatore; Mongelli, Francesco; Tramacere, Antonio; Zito, Gianmaria [Bari Univ., Dept. of Geology and Geophysics, Bari (Italy)

    1998-08-01

    The Phlegrean Fields areas is a Holocene caldera located west of Naples, southern Italy. The recent post caldera activity is characterised by several eruptive centers inside the collapsed areas. In order to investigate the still active volcanic processes, surface heat flow measurement were carried out in 1995 in 30 sites of the Phlegrean Fields and a heat flow map compiled. Filtering of the map reveals some well-defined anomalies superimposed on a general southward-increasing trend. Local anomalies are related to small magma bodies, whereas the observed general trend has been attributed to the effect of ground-water flow. This effect was calculated and removed. The undisturbed mean value of the surface heat flow density in the eastern sector is 149mW/m{sup 2}, which is above the regional value of 85mW/m{sup 2} assigned to the eastern part of the Tyrrhenian Sea, and which is probably influenced by a very large, deep magmatic body. (Author)

  12. Compilation of neutron flux density spectra and reaction rates in different neutron fields. V.3

    International Nuclear Information System (INIS)

    Ertek, C.

    1980-04-01

    Upon the recommendation of the International Working Group of Reactor Radiation Measurements (IWGRRM) a compilation of documents containing neutron flux density spectra and the reaction rates obtained by activiation and fission foils in different neutron fields is presented

  13. Lateral diffusion of the topological charge density in stochastic optical fields

    CSIR Research Space (South Africa)

    Roux, FS

    2010-01-01

    Full Text Available Stochastic (i.e. random and quasi-random) optical fields may contain distributions of optical vortices that are represented by non-uniform topological charge densities. Numerical simulations are used to investigate the evolution under free...

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

    Science.gov (United States)

    Heislbetz, Sandra; Rauhut, Guntram

    2010-03-28

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

  15. Calculation of the resonance frequency change for a cavity charged by a plasma with or without a static magnetic field

    International Nuclear Information System (INIS)

    Melin, G.

    1967-03-01

    In the mere case of a cold plasma with or without static magnetic field, are given two methods of calculation of resonance frequency shift and absorption in a cylindrical cavity crossed by a plasma column: 1. A perturbation method, already known and used for electronic density measurements is restated and its application is used for several high frequency cavity modes. 2. An exact method employing Maxwell's equations, which however necessitates a computer, is compared with the first one; it permits a determination of the validity limits of the perturbation method and to draw conclusions, [fr

  16. Dose calculations for irregular fields using three-dimensional first-scatter integration

    International Nuclear Information System (INIS)

    Boesecke, R.; Scharfenberg, H.; Schlegel, W.; Hartmann, G.H.

    1986-01-01

    This paper describes a method of dose calculations for irregular fields which requires only the mean energy of the incident photons, the geometrical properties of the irregular field and of the therapy unit, and the attenuation coefficient of tissue. The method goes back to an approach including spatial aspects of photon scattering for inhomogeneities for the calculation of dose reduction factors as proposed by Sontag and Cunningham (1978). It is based on the separation of dose into a primary component and a scattered component. The scattered component can generally be calculated for each field by integration over dose contributions from scattering in neighbouring volume elements. The quotient of this scattering contribution in the irregular field and the scattering contribution in the equivalent open field is then the correction factor for scattering in an irregular field. A correction factor for the primary component can be calculated if the attenuation of the photons in the shielding block is properly taken into account. The correction factor is simply given by the quotient of primary photons of the irregular field and the primary photons of the open field. (author)

  17. Influence of seed density and aggregation on post-dispersal weed seed predation in cereal fields

    NARCIS (Netherlands)

    Marino, P.C.; Westerman, P.R.; Pinkert, C.; Werf, van der W.

    2005-01-01

    The importance of density dependence, aggregation and background density of seeds on intensity of seed predation in cereal fields were examined in central Netherlands. Four sequential 1-week trials were conducted from 9 July to 8 August 2001 and lamb's quarters (Chenopodium album) was used as the

  18. Self-consistent density functional calculation of the image potential at a metal surface

    International Nuclear Information System (INIS)

    Jung, J; Alvarellos, J E; Chacon, E; GarcIa-Gonzalez, P

    2007-01-01

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z 0 ), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z 0 , and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description

  19. Self-consistent density functional calculation of the image potential at a metal surface

    Energy Technology Data Exchange (ETDEWEB)

    Jung, J [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Alvarellos, J E [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Chacon, E [Instituto de Ciencias de Materiales de Madrid, Consejo Superior de Investigaciones CientIficas, E-28049 Madrid (Spain); GarcIa-Gonzalez, P [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain)

    2007-07-04

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z{sub 0}), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z{sub 0}, and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description.

  20. Effect of high magnetic fields on the charge density wave properties of KMo 6O 17

    Science.gov (United States)

    Rötger, A.; Dumas, J.; Marcus, J.; Schlenker, C.; Ulmet, J. P.; Audouard, A.; Askenazy, S.

    1992-03-01

    The electrical resistivity of the purple bronze KMo 6O 17 has been studied between 2 and 88 K with pulsed magnetic fields up to 35 T. Several anomalies are found on the curves Δρ/ρ(B) at different temperatures. The low field results are compared with previous measurements of susceptibility and magnetization. A phase diagram which may show a field displaced charge density wave instability and field induced transitions is proposed.

  1. On the stress calculation within phase-field approaches: a model for finite deformations

    Science.gov (United States)

    Schneider, Daniel; Schwab, Felix; Schoof, Ephraim; Reiter, Andreas; Herrmann, Christoph; Selzer, Michael; Böhlke, Thomas; Nestler, Britta

    2017-08-01

    Numerical simulations based on phase-field methods are indispensable in order to investigate interesting and important phenomena in the evolution of microstructures. Microscopic phase transitions are highly affected by mechanical driving forces and therefore the accurate calculation of the stresses in the transition region is essential. We present a method for stress calculations within the phase-field framework, which satisfies the mechanical jump conditions corresponding to sharp interfaces, although the sharp interface is represented as a volumetric region using the phase-field approach. This model is formulated for finite deformations, is independent of constitutive laws, and allows using any type of phase inherent inelastic strains.

  2. Perturbative versus Schwinger-propagator method for the calculation of amplitudes in a magnetic field

    International Nuclear Information System (INIS)

    Nieves, Jose F.; Pal, Palash B.

    2006-01-01

    We consider the calculation of amplitudes for processes that take place in a constant background magnetic field, first using the standard method for the calculation of an amplitude in an external field, and second utilizing the Schwinger propagator for charged particles in a magnetic field. We show that there are processes for which the Schwinger-propagator method does not yield the total amplitude. We explain why the two methods yield equivalent results in some cases and indicate when we can expect the equivalence to hold. We show these results in fairly general terms and illustrate them with specific examples as well

  3. Review of MFTF yin-yang magnet displacement and magnetic field measurements and calculations

    International Nuclear Information System (INIS)

    Hanson, C.L.; Myall, J.O.; Wohlwend, J.W.

    1983-01-01

    During the recent testing of the MFTF yin-yang magnet, measurements of coil position, structural case strain, and magnetic field were made to verify calculated values. Measurements to detect magnet movement were taken throughout cooldown and during the operation of the magnet. The magnetic field at the mirror points was measured by Hall-effect probes. The magnet position, structural case strain, and magnetic field measurements indicated a reasonably close correlation with calculated values. Information obtained from the yin-yang test has been very useful in setting realistic mechanical alignment values for the new MFTF-B magnet system

  4. Review of MFTF yin-yang magnet displacement and magnetic field measurements and calculations

    International Nuclear Information System (INIS)

    Hanson, C.L.; Myall, J.O.; Wohlwend, J.W.

    1983-01-01

    During the recent testing of the MFTF yin-yang magnet, measurements of coil position, structural case strain, and magnetic field were made to verify calculated values. Measurements to detect magnet movement were taken throughout cooldown and during the operation of the magnet. The magnetic field at the mirror points was measured by Hall-effect probes. The magnet position, structural case strain, and magntic field measurements indicated a reasonably close correlation with calculated values. Information obtained from the yin-yang test has been very useful in setting realistic mechanical alignment values for the new MFTF-B magnet system

  5. A GPU-based finite-size pencil beam algorithm with 3D-density correction for radiotherapy dose calculation

    International Nuclear Information System (INIS)

    Gu Xuejun; Jia Xun; Jiang, Steve B; Jelen, Urszula; Li Jinsheng

    2011-01-01

    Targeting at the development of an accurate and efficient dose calculation engine for online adaptive radiotherapy, we have implemented a finite-size pencil beam (FSPB) algorithm with a 3D-density correction method on graphics processing unit (GPU). This new GPU-based dose engine is built on our previously published ultrafast FSPB computational framework (Gu et al 2009 Phys. Med. Biol. 54 6287-97). Dosimetric evaluations against Monte Carlo dose calculations are conducted on ten IMRT treatment plans (five head-and-neck cases and five lung cases). For all cases, there is improvement with the 3D-density correction over the conventional FSPB algorithm and for most cases the improvement is significant. Regarding the efficiency, because of the appropriate arrangement of memory access and the usage of GPU intrinsic functions, the dose calculation for an IMRT plan can be accomplished well within 1 s (except for one case) with this new GPU-based FSPB algorithm. Compared to the previous GPU-based FSPB algorithm without 3D-density correction, this new algorithm, though slightly sacrificing the computational efficiency (∼5-15% lower), has significantly improved the dose calculation accuracy, making it more suitable for online IMRT replanning.

  6. Calculations of hyperfine interactions in transition metal compounds in the local density approximation

    International Nuclear Information System (INIS)

    Guenzburger, D.J.R.

    1982-01-01

    A survey is made of some theoretical calculations of electrostatic and magnetic hyperfine interactions in transition metal compounds and complex irons. The molecular orbital methods considered are the Multiple Scattering and Discrete Variational, in which the local Xα approximation for the exchange interaction is employed. Emphasis is given to the qualitative informations, derived from the calculations, relating the hyperfine parameters to characteristics of the chemical bonds. (Author) [pt

  7. Using cavity theory to describe the dependence on detector density of dosimeter response in non-equilibrium small fields

    International Nuclear Information System (INIS)

    Fenwick, John D; Kumar, Sudhir; Scott, Alison J D; Nahum, Alan E

    2013-01-01

    The dose imparted by a small non-equilibrium photon radiation field to the sensitive volume of a detector located within a water phantom depends on the density of the sensitive volume. Here this effect is explained using cavity theory, and analysed using Monte Carlo data calculated for schematically modelled diamond and Pinpoint-type detectors. The combined impact of the density and atomic composition of the sensitive volume on its response is represented as a ratio, F w,det , of doses absorbed by equal volumes of unit density water and detector material co-located within a unit density water phantom. The impact of density alone is characterized through a similar ratio, P ρ− , of doses absorbed by equal volumes of unit and modified density water. The cavity theory is developed by splitting the dose absorbed by the sensitive volume into two components, imparted by electrons liberated in photon interactions occurring inside and outside the volume. Using this theory a simple model is obtained that links P ρ− to the degree of electronic equilibrium, s ee , at the centre of a field via a parameter I cav determined by the density and geometry of the sensitive volume. Following the scheme of Bouchard et al (2009 Med. Phys. 36 4654–63) F w,det can be written as the product of P ρ− , the water-to-detector stopping power ratio [L-bar Δ /ρ] ω det , and an additional factor P fl− . In small fields [L-bar Δ /ρ] ω det changes little with field-size; and for the schematic diamond and Pinpoint detectors P fl− takes values close to one. Consequently most of the field-size variation in F w,det originates from the P ρ− factor. Relative changes in s ee and in the phantom scatter factor s p are similar in small fields. For the diamond detector, the variation of P ρ− with s ee (and thus field-size) is described well by the simple cavity model using an I cav parameter in line with independent Monte Carlo estimates. The model also captures the overall field

  8. Calculation of one-loop anomalous dimensions by means of the background field method

    International Nuclear Information System (INIS)

    Morozov, A.Yu.

    1983-01-01

    The knowledge of propagators in background fields makes calculation of anomalous dimensions (AD) straightforward and brief. The paper illustrates this statement by calculation of AD of many spin-zero and one QCD operators up to the eighth dimension included. The method presented does not simplify calculations in case of four-quark operators, therefore these are not discussed. Together with calculational difficulties arising for operators with derivatives this limits capacities of the whole approach and leads to incompleteness of some mixing matrices found in the article

  9. Temperature field calculation for a metal charge of large cylindrical billets

    Energy Technology Data Exchange (ETDEWEB)

    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.

  10. A magnetostatic calculation of fringing field for the Rogowski pole boundary with floating snake

    International Nuclear Information System (INIS)

    Yan Chen; Fan Ming-Wu

    1984-01-01

    A boundary integral method has been used to calculate the fringing field distribution of Rogowski pole boundary with floating snake for QMG2 type of QDDD magnetic spectrograph and the experimental EFB is nearly reproduced from BIM calculation. As a further criteria, a calculation for clamped Rogowski pole but without snake is also performed and the calculated EFB shows perfect identity with the experiment. For evaluating the effect of snake quantitatively, this work also predicts the EFB values for two different positions of snake

  11. Magnetostatic calculation of fringing field for the Rogowski pole boundary with floating snake

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Yan; Ming-Wu, Fan [Institute of Atomic Energy, Peking (China)

    1984-01-01

    A boundary integral method has been used to calculate the fringing field distribution of Rogowski pole boundary with floating snake for QMG2 type of QDDD magnetic spectrograph and the experimental EFB is nearly reproduced from BIM calculation. As a further criteria, a calculation for clamped Rogowski pole but without snake is also performed and the calculated EFB shows perfect identity with the experiment. For evaluating the effect of snake quantitatively, this work also predicts the EFB values for two different positions of snake.

  12. Application of an excited state LDA exchange energy functional for the calculation of transition energy of atoms within time-independent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Shamim, Md; Harbola, Manoj K, E-mail: sami@iitk.ac.i, E-mail: mkh@iitk.ac.i [Department of Physics, Indian Institute of Technology, Kanpur 208 016 (India)

    2010-11-14

    Transition energies of a new class of excited states (two-gap systems) of various atoms are calculated in time-independent density functional formalism by using a recently proposed local density approximation exchange energy functional for excited states. It is shown that the excitation energies calculated with this functional compare well with those calculated with exact exchange theories.

  13. Application of an excited state LDA exchange energy functional for the calculation of transition energy of atoms within time-independent density functional theory

    International Nuclear Information System (INIS)

    Shamim, Md; Harbola, Manoj K

    2010-01-01

    Transition energies of a new class of excited states (two-gap systems) of various atoms are calculated in time-independent density functional formalism by using a recently proposed local density approximation exchange energy functional for excited states. It is shown that the excitation energies calculated with this functional compare well with those calculated with exact exchange theories.

  14. Calculation of the density shift and broadening of the transition lines in pionic helium: Computational problems

    Energy Technology Data Exchange (ETDEWEB)

    Bakalov, Dimitar, E-mail: dbakalov@inrne.bas.bg [Bulgarian Academy of Sciences, INRNE (Bulgaria)

    2015-08-15

    The potential energy surface and the computational codes, developed for the evaluation of the density shift and broadening of the spectral lines of laser-induced transitions from metastable states of antiprotonic helium, fail to produce convergent results in the case of pionic helium. We briefly analyze the encountered computational problems and outline possible solutions of the problems.

  15. Potential and electron density calculated for freely expanding plasma by an electron beam

    International Nuclear Information System (INIS)

    Ho, C. Y.; Tsai, Y. H.; Ma, C.; Wen, M. Y.

    2011-01-01

    This paper investigates the radial distributions of potential and electron density in free expansion plasma induced by an electron beam irradiating on the plate. The region of plasma production is assumed to be cylindrical, and the plasma expansion is assumed to be from a cylindrical source. Therefore, the one-dimensional model in cylindrical coordinates is employed in order to analyze the radial distributions of the potential and electron density. The Runge-Kutta method and the perturbation method are utilized in order to obtain the numerical and approximate solutions, respectively. The results reveal that the decrease in the initial ion energy makes most of the ions gather near the plasma production region and reduces the distribution of the average positive potential, electron, and ion density along the radial direction. The oscillation of steady-state plasma along the radial direction is also presented in this paper. The ions induce a larger amplitude of oscillation along the radial direction than do electrons because the electrons oscillate around slowly moving ions due to a far smaller electron mass than ion mass. The radial distributions of the positive potential and electron density predicted from this study are compared with the available experimental data.

  16. Symmetrized partial-wave method for density-functional cluster calculations

    International Nuclear Information System (INIS)

    Averill, F.W.; Painter, G.S.

    1994-01-01

    The computational advantage and accuracy of the Harris method is linked to the simplicity and adequacy of the reference-density model. In an earlier paper, we investigated one way the Harris functional could be extended to systems outside the limits of weakly interacting atoms by making the charge density of the interacting atoms self-consistent within the constraints of overlapping spherical atomic densities. In the present study, a method is presented for augmenting the interacting atom charge densities with symmetrized partial-wave expansions on each atomic site. The added variational freedom of the partial waves leads to a scheme capable of giving exact results within a given exchange-correlation approximation while maintaining many of the desirable convergence and stability properties of the original Harris method. Incorporation of the symmetry of the cluster in the partial-wave construction further reduces the level of computational effort. This partial-wave cluster method is illustrated by its application to the dimer C 2 , the hypothetical atomic cluster Fe 6 Al 8 , and the benzene molecule

  17. Studies on density dependence of charge separation in a direct energy converter using slanted Cusp magnetic field

    International Nuclear Information System (INIS)

    Munakata, Yoshiro; Kawaguchi, Takashi; Takeno, Hiromasa; Yasaka, Yasuyoshi; Ichimura, Kazuya; Nakashima, Yousuke

    2012-01-01

    In an advanced fusion, fusion-produced charged particles must be separated from each other for efficient energy conversion to electricity. The CuspDEC performs this function of separation and direct energy conversion. Analysis of working characteristics of CuspDEC on plasma density is an important subject. This paper summarizes and discusses experimental and theoretical works for high density plasma by using a small scale experimental device employing a slanted cusp magnetic field. When the incident plasma is low-density, good separation of the charged particles can be accomplished and this is explained by the theory based on a single particle motion. In high density plasma, however, this theory cannot be always applied due to space charge effects. In the experiment, as gradient of the field line increases, separation capability of the charged particles becomes higher. As plasma density becomes higher, however, separation capability becomes lower. This can be qualitatively explained by using calculations of the modified Störmer potential including space charge potential. (author)

  18. Improvement of the density limit with an external helical field on JFT-2M tokamak

    International Nuclear Information System (INIS)

    Tamai, H.; Shoji, T.; Nagashima, K.; Miura, Y.; Yamauchi, T.; Ogawa, H.; Kawashima, H.; Matsuda, T.; Mori, M.; Ida, K.; Ohdachi, S.

    1995-01-01

    The density limit is increased by the application of an external helical field in the JFT-2M tokamak. The effect of the magnetic stochasticity due to the external field is investigated to study the mechanism of the improved density limit related to the edge plasma behaviour. The improvement is correlated with the retardation of the increase in the plasma inductance. At the improved density limit, local radiation loss is modified by the helical field, in which that from the vicinity of separatrix X-point is remarkably reduced, while that from outboard edge is slightly increased. The formation of a positive radial electric field at the plasma edge is also observed in the presence of the helical field. ((orig.))

  19. Calculation of the structure and IR spectrum of methyl-b-D-glucopyranoside by density functional theory

    International Nuclear Information System (INIS)

    Babkov, L.M.; Korolevich, M.V.; Moisejkina, E.A.

    2010-01-01

    Structural-dynamic models of methyl-b-D-glucopyranoside have been constructed by a density functional method using a B3LYP functional in bases 6-31G(d) and 6-31+G(d,p). Energies have been minimized. Structures, dipole moments, polarizabilities, frequencies of normal modes in the harmonic approximation, and the intensity distribution in the molecular IR spectrum have been calculated. The calculation results have been compared with both the experimental spectra of methyl-b-D-glucopyranoside in the region 400-3700 cm -1 and data obtained within the framework of an approach that uses the classical valence-force method to calculate normal mode frequencies and the quantum-chemical CNDO/2 technique to calculate the electronic structure. (authors)

  20. Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems.

    Science.gov (United States)

    Besley, Nicholas A

    2016-10-11

    The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm-Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure that includes only integrals that involve the core s basis function of the absorbing atom(s) coupled with a reduced quality numerical quadrature for integrals associated with the exchange and correlation functionals. The memory required for the calculations is reduced through construction of the TDDFT matrix within the absorbing core orbitals excitation space and exploiting further truncation of the virtual orbital space. The resulting method, denoted fTDDFTs, leads to much faster calculations and makes the study of large systems tractable. The capability of the method is demonstrated through calculations of the X-ray absorption spectra at the carbon K-edge of chlorophyll a, C 60 and C 70 .

  1. Effect of external magnetic field on superconducting and spin density wave gaps of high-T{sub c} superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Pradhan, B., E-mail: brunda@iopb.res.i [Govt. Science College, Malkangiri 764 048 (India); Raj, B.K. [B.J.B. College, Bhubaneswar 751 014 (India); Rout, G.C., E-mail: gcr@iopb.res.i [Condensed Matter Physics Group P.G. Dept. of Applied Physics and Ballistics, F.M. University, Balasore 756 019 (India)

    2009-07-01

    A theoretical model is addressed here to study the interplay of the superconductivity (SC) and the spin density wave (SDW) long range orders in underdoped region in the vicinity of on-set of superconductivity in presence of an external magnetic field. The order parameters are calculated by using Zubarev's technique of Green's functions and determined numerically self-consistently. The gap parameters are found to be strongly coupled to each other through their coupling constants. The interplay displays BCS type two gaps in the quasi-particle density of states (DOS) which resemble the tunneling conductance of STM experiments. The gap edges in the DOS appear at +-(z+z{sub 1}) and +-(z-z{sub 1}). The applied magnetic field further induces Zeeman splitting which is explained on the basis of spin-filter effect of tunneling experiment.

  2. Effect of external magnetic field on superconducting and spin density wave gaps of high-Tc superconductors

    International Nuclear Information System (INIS)

    Pradhan, B.; Raj, B.K.; Rout, G.C.

    2009-01-01

    A theoretical model is addressed here to study the interplay of the superconductivity (SC) and the spin density wave (SDW) long range orders in underdoped region in the vicinity of on-set of superconductivity in presence of an external magnetic field. The order parameters are calculated by using Zubarev's technique of Green's functions and determined numerically self-consistently. The gap parameters are found to be strongly coupled to each other through their coupling constants. The interplay displays BCS type two gaps in the quasi-particle density of states (DOS) which resemble the tunneling conductance of STM experiments. The gap edges in the DOS appear at ±(z+z 1 ) and ±(z-z 1 ). The applied magnetic field further induces Zeeman splitting which is explained on the basis of spin-filter effect of tunneling experiment.

  3. Rank restriction for the variational calculation of two-electron reduced density matrices of many-electron atoms and molecules

    International Nuclear Information System (INIS)

    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.

  4. Calculation of electromagnetic fields in electric machines by means of the finite element. Algorithms for the solution of problems with known total densities. Pt. 2; Calculo de campos electromagneticos en maquinas electricas mediante elemento finito. Algoritmos para la solucion de problemas con densidades totales conocidas. Pt. 2

    Energy Technology Data Exchange (ETDEWEB)

    Rosales, Mauricio F [Instituto de Investigaciones Electricas, Cuernavaca (Mexico)

    1988-12-31

    This article is based in the electromagnetic modeling presented in the first part. Here are only considered the magnetic systems or electric systems in closed regions with moving or axial symmetry, whose total current density or total electric load density is known. The algorithms that have been implanted in the software CLIIE-2D of the Instituto de Investigaciones Electricas (IIE) are developed in order to obtain numerical solutions for these problems. The basic systems of algebraic equations are obtained by means of the application of the Galerkin method in the discreteness of the finite element with first order triangular elements. [Espanol] Este articulo se basa en la modelacion electromagnetica presentada en la primera parte. Aqui solo se consideran sistemas magneticos o sistemas electricos en regiones cerradas con simetria translacional o axial, cuya densidad de corriente total o densidad de carga electrica total es conocida. Se desarrollan los algoritmos que se han implantado en el programa de computo CLIIE-2D, del Instituto de Investigaciones Electricas (IIE) con el fin de obtener soluciones numericas para estos problemas. Los sistemas basicos de ecuaciones algebraicas se obtienen mediante la aplicacion del metodo de Galerkin en la discretizacion de elemento finito con elementos triangulares de primer orden.

  5. Calculation of electromagnetic fields in electric machines by means of the finite element. Algorithms for the solution of problems with known total densities. Pt. 2; Calculo de campos electromagneticos en maquinas electricas mediante elemento finito. Algoritmos para la solucion de problemas con densidades totales conocidas. Pt. 2

    Energy Technology Data Exchange (ETDEWEB)

    Rosales, Mauricio F. [Instituto de Investigaciones Electricas, Cuernavaca (Mexico)

    1987-12-31

    This article is based in the electromagnetic modeling presented in the first part. Here are only considered the magnetic systems or electric systems in closed regions with moving or axial symmetry, whose total current density or total electric load density is known. The algorithms that have been implanted in the software CLIIE-2D of the Instituto de Investigaciones Electricas (IIE) are developed in order to obtain numerical solutions for these problems. The basic systems of algebraic equations are obtained by means of the application of the Galerkin method in the discreteness of the finite element with first order triangular elements. [Espanol] Este articulo se basa en la modelacion electromagnetica presentada en la primera parte. Aqui solo se consideran sistemas magneticos o sistemas electricos en regiones cerradas con simetria translacional o axial, cuya densidad de corriente total o densidad de carga electrica total es conocida. Se desarrollan los algoritmos que se han implantado en el programa de computo CLIIE-2D, del Instituto de Investigaciones Electricas (IIE) con el fin de obtener soluciones numericas para estos problemas. Los sistemas basicos de ecuaciones algebraicas se obtienen mediante la aplicacion del metodo de Galerkin en la discretizacion de elemento finito con elementos triangulares de primer orden.

  6. On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Orlando, Roberto, E-mail: roberto.orlando@unito.it; Erba, Alessandro; Dovesi, Roberto [Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy); De La Pierre, Marco [Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy); Nanochemistry Research Institute, Department of Chemistry, Curtin University, GPO Box U1987, Perth, WA 6845 (Australia); Zicovich-Wilson, Claudio M. [Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Av. Universidad, 1001, Col. Chamilpa, 62209 Cuernavaca (Morelos) (Mexico)

    2014-09-14

    Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of self-consistent-field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density matrix. As regards memory allocation, full square matrices (overlap, Fock, and density) in the Atomic Orbital (AO) basis are avoided and a direct transformation from the packed AO to the symmetry adapted crystalline orbital basis is performed, so that the largest matrix to be handled has the size of the largest sub-block in the latter basis. Quantitative examples, referring to the implementation in the CRYSTAL code, are given for high symmetry families of compounds such as carbon fullerenes and nanotubes.

  7. First-principles calculation of electric field gradients in metals, semiconductors, and insulators

    Energy Technology Data Exchange (ETDEWEB)

    Zwanziger, J.W. [Dalhousie Univ, Dept Chem, Halifax, NS (Canada); Dalhousie Univ, Inst Res Mat, Halifax, NS (Canada); Torrent, M. [CEA Bruyeres-le-Chatel, Dept Phys Theor and Appl, Bruyeres 91 (France)

    2008-07-01

    A scheme for computing electric field gradients within the projector augmented wave (PAW) formalism of density functional theory is presented. On the basis of earlier work (M. Profeta, F. Mauri, C.J. Pickard, J. Am. Chem. Soc. 125, 541, 2003) the present implementation handles metallic cases as well as insulators and semiconductors with equal efficiency. Details of the implementation, as well as applications and the discussion of the limitations of the PAW method for computing electric field gradients are presented. (authors)

  8. Spherical polar co-ordinate calculations of induced fields in the retina and head for applied magnetic fields at 50 Hz.

    Science.gov (United States)

    Dimbylow, Peter

    2011-07-21

    This paper sets out to explore the effects of voxel resolution, from 2 mm down to 0.1 mm for Cartesian co-ordinates and the differences between Cartesian and spherical polar co-ordinates for a standardized test-bed model of the eye. This model was taken from the work of Yoriyaz et al (2005 Radiat. Prot. Dosim. 115 316-9) who have developed a detailed geometric description of the eye including choroid, retina, sclera, lens, cornea, anterior chamber, vitreous humour and optic nerve for ophthalmic brachytherapy. The spherical co-ordinate model has radial and angular steplengths of 0.1 mm and 0.25°, respectively. The current density averaged over 1 cm(2) and the 99th percentile value of the induced electric field have been calculated in the retina and central nervous system for uniform magnetic fields. The Cartesian co-ordinate calculations proceed in a sequence of grids at 2, 1, 0.5, 0.2 and 0.1 mm resolution with the potentials from the previous calculation at a coarser grid providing the boundary conditions on the finer grid. The 0.2 mm grid provides the boundary conditions for the spherical polar calculations. Comparisons are made with the International Commission on Non-Ionizing Radiation Protection reference levels.

  9. Spherical polar co-ordinate calculations of induced fields in the retina and head for applied magnetic fields at 50 Hz

    International Nuclear Information System (INIS)

    Dimbylow, Peter

    2011-01-01

    This paper sets out to explore the effects of voxel resolution, from 2 mm down to 0.1 mm for Cartesian co-ordinates and the differences between Cartesian and spherical polar co-ordinates for a standardized test-bed model of the eye. This model was taken from the work of Yoriyaz et al (2005 Radiat. Prot. Dosim. 115 316-9) who have developed a detailed geometric description of the eye including choroid, retina, sclera, lens, cornea, anterior chamber, vitreous humour and optic nerve for ophthalmic brachytherapy. The spherical co-ordinate model has radial and angular steplengths of 0.1 mm and 0.25 0 , respectively. The current density averaged over 1 cm 2 and the 99th percentile value of the induced electric field have been calculated in the retina and central nervous system for uniform magnetic fields. The Cartesian co-ordinate calculations proceed in a sequence of grids at 2, 1, 0.5, 0.2 and 0.1 mm resolution with the potentials from the previous calculation at a coarser grid providing the boundary conditions on the finer grid. The 0.2 mm grid provides the boundary conditions for the spherical polar calculations. Comparisons are made with the International Commission on Non-Ionizing Radiation Protection reference levels.

  10. One-nucleon removal reactions as a test of overlap functions from the one-body density matrix calculations

    International Nuclear Information System (INIS)

    Dimitrova, S.S.; Gaidarov, M.K.; Antonov, A.N.; Stoitsov, M.V.; Hodgson, P.E; Lukyanov, V.K.; Zemlyanaya, E.V.; Krumova, G.Z.

    1997-01-01

    Overlap functions and spectroscopic factors extracted from a model one-body density matrix (OBDM) accounting for short-range nucleon-nucleon correlations are used to calculate differential cross sections of (p, d) reactions and the momentum distributions of transitions to single-particle states in 16 O and 40 Ca. A comparison between the experimental (p, d) and (e, e'p) data, their DWBA and CDWIA analyses and the OBDM calculations is made. Our theoretical predictions for the spectroscopic factors are compared with the empirically extracted ones. It is shown that the overlap functions obtained within the Jastrow correlation method are applicable to the description of the quantities considered. (author)

  11. Monte Carlo Simulations of Electron Energy-Loss Spectra with the Addition of Fine Structure from Density Functional Theory Calculations.

    Science.gov (United States)

    Attarian Shandiz, Mohammad; Guinel, Maxime J-F; Ahmadi, Majid; Gauvin, Raynald

    2016-02-01

    A new approach is presented to introduce the fine structure of core-loss excitations into the electron energy-loss spectra of ionization edges by Monte Carlo simulations based on an optical oscillator model. The optical oscillator strength is refined using the calculated electron energy-loss near-edge structure by density functional theory calculations. This approach can predict the effects of multiple scattering and thickness on the fine structure of ionization edges. In addition, effects of the fitting range for background removal and the integration range under the ionization edge on signal-to-noise ratio are investigated.

  12. An efficient method for hybrid density functional calculation with spin-orbit coupling

    Science.gov (United States)

    Wang, Maoyuan; Liu, Gui-Bin; Guo, Hong; Yao, Yugui

    2018-03-01

    In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When spin-orbit coupling (SOC) is taken into account, the non-collinear spin structure increases computing effort by at least eight times. As a result, hybrid functional calculations with SOC are intractable in most cases. In this paper, we present an approximate solution to this problem by developing an efficient method based on a mixed linear combination of atomic orbital (LCAO) scheme. We demonstrate the power of this method using several examples and we show that the results compare very well with those of direct hybrid functional calculations with SOC, yet the method only requires a computing effort similar to that without SOC. The presented technique provides a good balance between computing efficiency and accuracy, and it can be extended to magnetic materials.

  13. Standard hydrogen electrode and potential of zero charge in density functional calculations

    DEFF Research Database (Denmark)

    Tripkovic, Vladimir; Björketun, Mårten; Skúlason, Egill

    2011-01-01

    standard hydrogen electrode potential (ASHEP) from the calculated work function. Although conceptually correct, this procedure introduces two sources of errors: (i) the experimental estimate of the ASHEP varies from 4.28 to 4.85 V and, as has been previously shown and is reconfirmed here, (ii...... possess in order for its computed ASHEP to closely match the experimental benchmark. We capture and quantify these three effects by calculating trends in the ASHEP and PZC on eight close-packed transition metals, considering the four most simple and representative water models. Finally, it is also...

  14. Reply to comment on 'Model calculation of the scanned field enhancement factor of CNTs'

    International Nuclear Information System (INIS)

    Ahmad, Amir; Tripathi, V K

    2010-01-01

    In the paper (Ahmad and Tripathi 2006 Nanotechnology 17 3798), we derived an expression to compute the field enhancement factor of CNTs under any positional distribution of CNTs by using the model of a floating sphere between parallel anode and cathode plates. Using this expression we can compute the field enhancement factor of a CNT in a cluster (non-uniformly distributed CNTs). This expression was used to compute the field enhancement factor of a CNT in an array (uniformly distributed CNTs). We used an approximation to calculate the field enhancement factor. Hence, our expressions are correct in that assumption only. Zhbanov et al (2010 Nanotechnology 21 358001) suggest a correction that can calculate the field enhancement factor without using the approximation. Hence, this correction can improve the applicability of this model. (reply)

  15. Calculation of nucleon densities in calcium, nickel, and molybdenum isotopes on the basis of the dispersive optical model

    Science.gov (United States)

    Bespalova, O. V.; Klimochkina, A. A.

    2017-09-01

    The radial distributions of proton and neutron densities in the even-even isotopes 40-70Ca and 48-78Ni and the analogous distributions of neutron densities in the even-even isotopes 92-138Mo were calculated on the basis of the mean-fieldmodel involving a dispersive optical potential. The respective root-mean-square radii and neutron-skin thicknesses were determined for the nuclei under study. In N > 40 calcium isotopes, the calculated neutron root-mean-square radius exhibits a fast growth with increasing N, and this is consistent with the prediction of the neutron-halo structure in calcium isotopes near the neutron drip line.

  16. A simple method to calculate first-passage time densities with arbitrary initial conditions

    Science.gov (United States)

    Nyberg, Markus; Ambjörnsson, Tobias; Lizana, Ludvig

    2016-06-01

    Numerous applications all the way from biology and physics to economics depend on the density of first crossings over a boundary. Motivated by the lack of general purpose analytical tools for computing first-passage time densities (FPTDs) for complex problems, we propose a new simple method based on the independent interval approximation (IIA). We generalise previous formulations of the IIA to include arbitrary initial conditions as well as to deal with discrete time and non-smooth continuous time processes. We derive a closed form expression for the FPTD in z and Laplace-transform space to a boundary in one dimension. Two classes of problems are analysed in detail: discrete time symmetric random walks (Markovian) and continuous time Gaussian stationary processes (Markovian and non-Markovian). Our results are in good agreement with Langevin dynamics simulations.

  17. Supersonic flow with shock waves. Monte-Carlo calculations for low density plasma. I

    International Nuclear Information System (INIS)

    Almenara, E.; Hidalgo, M.; Saviron, J. M.

    1980-01-01

    This Report gives preliminary information about a Monte Carlo procedure to simulate supersonic flow past a body of a low density plasma in the transition regime. A computer program has been written for a UNIVAC 1108 machine to account for a plasma composed by neutral molecules and positive and negative ions. Different and rather general body geometries can be analyzed. Special attention is played to tho detached shock waves growth In front of the body. (Author) 30 refs

  18. Calculations and measurements of β-ray attenuation for determining density in an inhomogenous medium

    International Nuclear Information System (INIS)

    Williamson, T.G.; Mackinnon, J.G.; Frisch, A.F.; Jenkins, R.W. Jr.

    1980-01-01

    A model for the distribution of tobacco strands in a cigarette is proposed to explain the discrepancy between density as measured by weight and volume and that as measured by β-ray attenuation and to explain the large deviation of the β-ray measurements from the mean value. The parameters which contribute to this uncertainty are slope of the β-ray attenuation curve, the mean path length through the mass element, and the material volume fraction. (author)

  19. Compilation of neutron flux density spectra and reaction rates in different neutron fields

    International Nuclear Information System (INIS)

    Ertek, C.

    1979-07-01

    Upon the recommendation of International Working Group of Reactor Radiation Measurements (IWGRRM), the compilation of neutron flux density spectra and the reaction rates obtained by activation and fission foils in different neutron fields is presented. The neutron fields considered are as follows: 1/E; iron block; LWR core and pressure vessel; LMFBR core and blanket; CTR first wall and blanket; fission spectrum

  20. Massive neutron star with strangeness in a relativistic mean-field model with a high-density cutoff

    Science.gov (United States)

    Zhang, Ying; Hu, Jinniu; Liu, Peng

    2018-01-01

    The properties of neutron stars with the strangeness degree of freedom are studied in the relativistic mean-field (RMF) model via including a logarithmic interaction as a function of the scalar meson field. This interaction, named the σ -cut potential, can largely reduce the attractive contributions of the scalar meson field at high density without any influence on the properties of nuclear structure around the normal saturation density. In this work, the TM1 parameter set is chosen as the RMF interaction, while the strengths of σ -cut potential are constrained by the properties of finite nuclei so that we can obtain a reasonable effective nucleon-nucleon interaction. The hyperons Λ ,Σ , and Ξ are considered in neutron stars within this framework, whose coupling constants with mesons are determined by the latest hyperon-nucleon and Λ -Λ potentials extracted from the available experimental data of hypernuclei. The maximum mass of neutron star can be larger than 2 M⊙ with these hyperons in the present framework. Furthermore, the nucleon mass at high density will be saturated due to this additional σ -cut potential, which is consistent with the conclusions obtained by other calculations such as Brueckner-Hartree-Fock theory and quark mean-field model.

  1. Electron transport in a Pt-CO-Pt nanocontact: Density functional theory calculations

    DEFF Research Database (Denmark)

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

    2006-01-01

    We have performed first-principles calculations for the mechanic and electric properties of pure Pt nanocontacts and a Pt contact with a single CO molecule adsorbed. For the pure Pt contacts we see a clear difference between point contacts and short chains in good agreement with experiments. We...

  2. Tautomers and Acid Dissociation Constants of 6-Selenoguanine from Density Functional Theoretical Calculations

    International Nuclear Information System (INIS)

    Kim, Yong Seong; Jang, Yun Hee; Cho, Hyun; Hwang, Sun Gu

    2010-01-01

    The relative stabilities of the tautomers of SeG were calculated. In the aqueous phase, amino-seleno form was the major tautomer of neutral SeG with a minor contribution from the other amino-seleno form. The presence of the selenolic form was negligible from the calculations. The microscopic and macroscopic pKa values in the aqueous phase were calculated from this scheme. The calculated pKa value was in good agreement with the experimental data. These results demonstrated that this method could predict and explain the acid-base properties of SeG and could be used to understand the behavior of the species. A number of analogues of nucleic acid bases have been the target of extensive studies because of their importance in many biological studies. The oxygen of both purine and pyrimidine bases is substituted with sulfur or selenium to produce an important class of analogues. 6-Selenoguanine (SeG) has a significant activity against L5178Y lymphoma cells. However, the detailed mechanism of the antiplastic action is not known yet. Information on the acid dissociation constants and the tautomerism of the molecules is required to provide a molecular level understanding of biological processes. Proton-transfer in the nucleic acid pairs and the presence of the tautomeric equilibrium play an important role in the mispair formation during the DNA replication

  3. Atomic Densities, Polarizabilities, and Natural Orbitals Derived from Generalized Sturmian Calculations

    DEFF Research Database (Denmark)

    Avery, John Scales; Avery, James Emil; Aquilanti, Vincenzo

    2004-01-01

    The generalized Sturmian method for atomic and molecular electronic structure calculations is a direct configuration interaction method in which the configurations are chosen to be isoenergetic solutions of an approximate N-electron Schrödinger equation with a weighted potential, $\\beta_\

  4. Collective gyromagnetic ratio and moment of inertia from density-dependent Hartree-Fock calculations

    International Nuclear Information System (INIS)

    Sprung, D.W.L.; Lie, S.G.; Vallieres, M.; Quentin, P.

    1979-01-01

    The collective gyromagnetic ratio and moment of inertia of deformed even-even axially symmetric nuclei are calculated in the cranking approximation using wave functions obtained with the Skyrme force S-III. Good agreement is found for gsub(R), while the moment of inertia is about 20% too small. The cranking formula leads to better agreement than the projection method. (Auth.)

  5. Reciprocity relationships in vector acoustics and their application to vector field calculations.

    Science.gov (United States)

    Deal, Thomas J; Smith, Kevin B

    2017-08-01

    The reciprocity equation commonly stated in underwater acoustics relates pressure fields and monopole sources. It is often used to predict the pressure measured by a hydrophone for multiple source locations by placing a source at the hydrophone location and calculating the field everywhere for that source. A similar equation that governs the orthogonal components of the particle velocity field is needed to enable this computational method to be used for acoustic vector sensors. This paper derives a general reciprocity equation that accounts for both monopole and dipole sources. This vector-scalar reciprocity equation can be used to calculate individual components of the received vector field by altering the source type used in the propagation calculation. This enables a propagation model to calculate the received vector field components for an arbitrary number of source locations with a single model run for each vector field component instead of requiring one model run for each source location. Application of the vector-scalar reciprocity principle is demonstrated with analytic solutions for a range-independent environment and with numerical solutions for a range-dependent environment using a parabolic equation model.

  6. Conformal fields in prostate radiotherapy: A comparison between measurement, calculation and simulation

    Directory of Open Access Journals (Sweden)

    Seied R Mahdavi

    2012-01-01

    Full Text Available Aims: The objective of this study is to evaluate the accuracy of a treatment planning system (TPS for calculating the dose distribution parameters in conformal fields (CF. Dosimetric parameters of CF′s were compared between measurement, Monte Carlo simulation (MCNP4C and TPS calculation. Materials and Methods: Field analyzer water phantom was used for obtaining percentage depth dose (PDD curves and beam profiles (BP of different conformal fields. MCNP4C was used to model conformal fields dose specification factors and head of linear accelerator varian model 2100C/D. Results: Results showed that the distance to agreement (DTA and dose difference (DD of our findings were well within the acceptance criteria of 3 mm and 3%, respectively. Conclusions: According to this study it can be revealed that TPS using equivalent tissue air ratio calculation method is still convenient for dose prediction in non small conformal fields normally used in prostate radiotherapy. It was also showed that, since there is a close correlation with Monte Carlo simulation, measurements and TPS, Monte Carlo can be further confirmed for implementation and calculation dose distribution in non standard and complex conformal irradiation field for treatment planning systems.

  7. Electronic and optical properties of nanocrystalline WO3 thin films studied by optical spectroscopy and density functional calculations

    International Nuclear Information System (INIS)

    Johansson, Malin B; Niklasson, Gunnar A; Österlund, Lars; Baldissera, Gustavo; Persson, Clas; Valyukh, Iryna; Arwin, Hans

    2013-01-01

    The optical and electronic properties of nanocrystalline WO 3 thin films prepared by reactive dc magnetron sputtering at different total pressures (P tot ) were studied by optical spectroscopy and density functional theory (DFT) calculations. Monoclinic films prepared at low P tot show absorption in the near infrared due to polarons, which is attributed to a strained film structure. Analysis of the optical data yields band-gap energies E g ≈ 3.1 eV, which increase with increasing P tot by 0.1 eV, and correlate with the structural modifications of the films. The electronic structures of triclinic δ-WO 3 , and monoclinic γ- and ε-WO 3 were calculated using the Green function with screened Coulomb interaction (GW approach), and the local density approximation. The δ-WO 3 and γ-WO 3 phases are found to have very similar electronic properties, with weak dispersion of the valence and conduction bands, consistent with a direct band-gap. Analysis of the joint density of states shows that the optical absorption around the band edge is composed of contributions from forbidden transitions (>3 eV) and allowed transitions (>3.8 eV). The calculations show that E g in ε-WO 3 is higher than in the δ-WO 3 and γ-WO 3 phases, which provides an explanation for the P tot dependence of the optical data. (paper)

  8. Electronic and optical properties of nanocrystalline WO3 thin films studied by optical spectroscopy and density functional calculations

    Science.gov (United States)

    Johansson, Malin B.; Baldissera, Gustavo; Valyukh, Iryna; Persson, Clas; Arwin, Hans; Niklasson, Gunnar A.; Österlund, Lars

    2013-05-01

    The optical and electronic properties of nanocrystalline WO3 thin films prepared by reactive dc magnetron sputtering at different total pressures (Ptot) were studied by optical spectroscopy and density functional theory (DFT) calculations. Monoclinic films prepared at low Ptot show absorption in the near infrared due to polarons, which is attributed to a strained film structure. Analysis of the optical data yields band-gap energies Eg ≈ 3.1 eV, which increase with increasing Ptot by 0.1 eV, and correlate with the structural modifications of the films. The electronic structures of triclinic δ-WO3, and monoclinic γ- and ε-WO3 were calculated using the Green function with screened Coulomb interaction (GW approach), and the local density approximation. The δ-WO3 and γ-WO3 phases are found to have very similar electronic properties, with weak dispersion of the valence and conduction bands, consistent with a direct band-gap. Analysis of the joint density of states shows that the optical absorption around the band edge is composed of contributions from forbidden transitions (>3 eV) and allowed transitions (>3.8 eV). The calculations show that Eg in ε-WO3 is higher than in the δ-WO3 and γ-WO3 phases, which provides an explanation for the Ptot dependence of the optical data.

  9. Excess electron mobility in ethane. Density, temperature, and electric field effects

    International Nuclear Information System (INIS)

    Doeldissen, W.; Schmidt, W.F.; Bakale, G.

    1980-01-01

    The excess electron mobility in liquid ethane was measured under orthobaric conditions as a function of temperature and electric field strength up to the critical temperature at 305.33 K. The low field mobility was found to rise strongly with temperature and exhibits a maximum value of 44 cm 2 V -1 s -1 at 2 0 below the critical temperature. At temperatures above 260 K the electron drift velocity shows a sublinear field dependence at high values of the electric field strength. These observations lead to the supposition that in liquid ethane a transition from transport via localized states to transport in extended states occurs. Measurements were also performed in fluid ethane at densities from 2.4 to 12.45 mol L -1 and temperatures from 290 to 340 K. On isochores in the vicinity of the critical density, an increase of the low field mobility with temperature was observed. This effect was found to disappear both at low (rho = 2.4 mol L -1 ) and high densities (rho greater than or equal to 9.2 mol L -1 ). In this density range, a sublinear field dependence of the drift velocities at high field strengths was noted. The critical velocity associated with the appearance of hot electrons was observed to decrease with higher densities indicating a smaller fractional energy transfer in electron molecule collisions. A compilation of electron mobilities in gaseous and liquid ethane shows that, up to densitiesof rho = 9.5 mol L -1 , μ proportional to n -1 is fulfilled if temperature effects are ignored. At intermediate densities, 9 mol L -1 -1 , a density dependence of μ proportional to rho -5 is found followed by a stronger mobility decrease toward the triple point. Positive ion mobilities measured under orthobaric conditions followed Walden's rule

  10. Calculation about a modification to the toroidal magnetic field of the Tokamak Novillo. Part I

    International Nuclear Information System (INIS)

    Chavez A, E.; Melendez L, L.; Colunga S, S.; Valencia A, R.; Lopez C, R.; Gaytan G, E.

    1991-07-01

    The charged particles that constitute the plasma in the tokamaks are located in magnetic fields that determine its behavior. The poloidal magnetic field of the plasma current and the toroidal magnetic field of the tokamak possess relatively big gradients, which produce drifts on these particles. These drifts are largely the cause of the continuous lost of particles and of energy of the confinement region. In this work the results of numerical calculations of a modification to the 'traditional' toroidal magnetic field that one waits it diminishes the drifts by gradient and improve the confinement properties of the tokamaks. (Author)

  11. Highly parallel demagnetization field calculation using the fast multipole method on tetrahedral meshes with continuous sources

    Science.gov (United States)

    Palmesi, P.; Exl, L.; Bruckner, F.; Abert, C.; Suess, D.

    2017-11-01

    The long-range magnetic field is the most time-consuming part in micromagnetic simulations. Computational improvements can relieve problems related to this bottleneck. This work presents an efficient implementation of the Fast Multipole Method [FMM] for the magnetic scalar potential as used in micromagnetics. The novelty lies in extending FMM to linearly magnetized tetrahedral sources making it interesting also for other areas of computational physics. We treat the near field directly and in use (exact) numerical integration on the multipole expansion in the far field. This approach tackles important issues like the vectorial and continuous nature of the magnetic field. By using FMM the calculations scale linearly in time and memory.

  12. Relativistic deformed mean-field calculation of binding energy differences of mirror nuclei

    International Nuclear Information System (INIS)

    Koepf, W.; Barreiro, L.A.

    1996-01-01

    Binding energy differences of mirror nuclei for A=15, 17, 27, 29, 31, 33, 39 and 41 are calculated in the framework of relativistic deformed mean-field theory. The spatial components of the vector meson fields and the photon are fully taken into account in a self-consistent manner. The calculated binding energy differences are systematically smaller than the experimental values and lend support to the existence of the Okamoto-Nolen-Schiffer anomaly found decades ago in nonrelativistic calculations. For the majority of the nuclei studied, however, the results are such that the anomaly is significantly smaller than the one obtained within state-of-the-art nonrelativistic calculations. (author). 35 refs

  13. Current densities in a pregnant woman model induced by simultaneous ELF electric and magnetic field exposure

    International Nuclear Information System (INIS)

    Cech, R; Leitgeb, N; Pediaditis, M

    2008-01-01

    The pregnant woman model SILVY was studied to ascertain to what extent the electric current densities induced by 50 Hz homogeneous electric and magnetic fields increase in the case of simultaneous exposure. By vectorial addition of the electric current densities, it could be shown that under worst case conditions the basic restrictions recommended by ICNIRP (International Commission on Non-Ionizing Radiation Protection) guidelines are exceeded within the central nervous system (CNS) of the mother, whereas in sole field exposure they are not. However, within the foetus the induced current densities do not comply with basic restrictions, either from single reference-level electric fields or from simultaneous exposure to electric and magnetic fields. Basic limits were considerably exceeded

  14. Comment on 'New ansatz for metric operator calculation in pseudo-Hermitian field theory'

    International Nuclear Information System (INIS)

    Bender, Carl M.; Benincasa, Gregorio; Jones, H. F.

    2009-01-01

    In a recent Brief Report by Shalaby, a new first-order perturbative calculation of the metric operator for an iφ 3 scalar field theory is given. It is claimed that the incorporation of derivative terms in the ansatz for the metric operator results in a local solution, in contrast to the nonlocal solution previously obtained by Bender, Brody, and Jones. Unfortunately, Shalaby's calculation is not valid because of sign errors.

  15. Calculating infrared contributions to vacuum expectation values of gluonic and quark fields

    International Nuclear Information System (INIS)

    Arbuzov, B.A.; Boos, E.E.; Turashvili, K.Sh.

    1986-01-01

    Based on the infrared asymptotics of the lower QCD Green's functions obtained before, we propose a definition and elaborate a technique for calculating non-perturbative vacuum expectations of gluon and quark fields. In our calculations, we use only the known QCD parameters: constituent quark masses, the confining potential slope and the QCD parameter Λ. The values obtained for the vacuum expectations agree well with experiment. (orig.)

  16. Field line distribution of density at L=4.8 inferred from observations by CLUSTER

    Directory of Open Access Journals (Sweden)

    S. Schäfer

    2009-02-01

    Full Text Available For two events observed by the CLUSTER spacecraft, the field line distribution of mass density ρ was inferred from Alfvén wave harmonic frequencies and compared to the electron density ne from plasma wave data and the oxygen density nO+ from the ion composition experiment. In one case, the average ion mass M≈ρ/ne was about 5 amu (28 October 2002, while in the other it was about 3 amu (10 September 2002. Both events occurred when the CLUSTER 1 (C1 spacecraft was in the plasmatrough. Nevertheless, the electron density ne was significantly lower for the first event (ne=8 cm−3 than for the second event (ne=22 cm−3, and this seems to be the main difference leading to a different value of M. For the first event (28 October 2002, we were able to measure the Alfvén wave frequencies for eight harmonics with unprecedented precision, so that the error in the inferred mass density is probably dominated by factors other than the uncertainty in frequency (e.g., magnetic field model and theoretical wave equation. This field line distribution (at L=4.8 was very flat for magnetic latitude |MLAT|≲20° but very steeply increasing with respect to |MLAT| for |MLAT|≳40°. The total variation in ρ was about four orders of magnitude, with values at large |MLAT| roughly consistent with ionospheric values. For the second event (10 September 2002, there was a small local maximum in mass density near the magnetic equator. The inferred mass density decreases to a minimum 23% lower than the equatorial value at |MLAT|=15.5°, and then steeply increases as one moves along the field line toward the ionosphere. For this event we were also able to examine the spatial dependence of the electron density using measurements of ne from all four CLUSTER spacecraft. Our analysis indicates that the density varies with L at L~5 roughly like L−4, and that ne is also locally peaked at the magnetic equator, but with a smaller peak. The value of ne reaches a density minimum

  17. Calculation of the time resolution of the J-PET tomograph using kernel density estimation

    Science.gov (United States)

    Raczyński, L.; Wiślicki, W.; Krzemień, W.; Kowalski, P.; Alfs, D.; Bednarski, T.; Białas, P.; Curceanu, C.; Czerwiński, E.; Dulski, K.; Gajos, A.; Głowacz, B.; Gorgol, M.; Hiesmayr, B.; Jasińska, B.; Kamińska, D.; Korcyl, G.; Kozik, T.; Krawczyk, N.; Kubicz, E.; Mohammed, M.; Pawlik-Niedźwiecka, M.; Niedźwiecki, S.; Pałka, M.; Rudy, Z.; Rundel, O.; Sharma, N. G.; Silarski, M.; Smyrski, J.; Strzelecki, A.; Wieczorek, A.; Zgardzińska, B.; Zieliński, M.; Moskal, P.

    2017-06-01

    In this paper we estimate the time resolution of the J-PET scanner built from plastic scintillators. We incorporate the method of signal processing using the Tikhonov regularization framework and the kernel density estimation method. We obtain simple, closed-form analytical formulae for time resolution. The proposed method is validated using signals registered by means of the single detection unit of the J-PET tomograph built from a 30 cm long plastic scintillator strip. It is shown that the experimental and theoretical results obtained for the J-PET scanner equipped with vacuum tube photomultipliers are consistent.

  18. Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations

    Science.gov (United States)

    Abdelsalam, Hazem; Elhaes, Hanan; Ibrahim, Medhat A.

    2018-03-01

    The energy gap and dipole moment of chemically functionalized graphene quantum dots are investigated by density functional theory. The energy gap can be tuned through edge passivation by different elements or groups. Edge passivation by oxygen considerably decreases the energy gap in hexagonal nanodots. Edge states in triangular quantum dots can also be manipulated by passivation with fluorine. The dipole moment depends on: (a) shape and edge termination of the quantum dot, (b) attached group, and (c) position to which the groups are attached. Depending on the position of attached groups, the total dipole can be increased, decreased, or eliminated.

  19. Vibrational Spectra and Density functional calculation of Organic Nonlinear Optic Crystal p-Amino Acetanilide

    Energy Technology Data Exchange (ETDEWEB)

    Saja, D; Joe, I Hubert; Jayakumar, V S [Department of Physics, Mar Ivanios College, Thiruvananthapuram-695015, Kerala (India)

    2006-01-01

    The NIR-FT Raman, FT-IR spectral analysis of potential NLO material P-Amino Acetanilide is carried out by density functional computations. The optimized geometry shows that NH2 and NHCOCH3 groups substituted in para position of phenyl ring are non-planar which predicts maximum conjugation of molecule with donor and acceptor groups. Vibrational analysis reveals that simultaneous IR and Raman activation of the phenyl ring modes also provide evidence for the charge transfer interaction between the donors and the acceptor can make the molecule highly polarized and the intra molecular charge transfer interaction must be responsible for the NLO properties of PAA.

  20. Vibrational Spectra and Density functional calculation of Organic Nonlinear Optic Crystal p-Amino Acetanilide

    International Nuclear Information System (INIS)

    Saja, D; Joe, I Hubert; Jayakumar, V S

    2006-01-01

    The NIR-FT Raman, FT-IR spectral analysis of potential NLO material P-Amino Acetanilide is carried out by density functional computations. The optimized geometry shows that NH2 and NHCOCH3 groups substituted in para position of phenyl ring are non-planar which predicts maximum conjugation of molecule with donor and acceptor groups. Vibrational analysis reveals that simultaneous IR and Raman activation of the phenyl ring modes also provide evidence for the charge transfer interaction between the donors and the acceptor can make the molecule highly polarized and the intra molecular charge transfer interaction must be responsible for the NLO properties of PAA

  1. Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

    DEFF Research Database (Denmark)

    Skulason, Egill; Tripkovic, Vladimir; Björketun, Mårten

    2010-01-01

    charged Pt(111) slab and solvated protons in up to three water bilayers is considered and reaction energies and activation barriers are determined by using a newly developed computational scheme where the potential can be kept constant during a charge transfer reaction. We determine the rate limiting...... reaction on Pt(111) to be Tafel−Volmer for HOR and Volmer−Tafel for HER. Calculated rates agree well with experimental data. Both the H adsorption energy and the energy barrier for the Tafel reaction are then calculated for a range of metal electrodes, including Au, Ag, Cu, Pt, Pd, Ni, Ir, Rh, Co, Ru, Re......, W, Mo, and Nb, different facets, and step of surfaces. We compare the results for different facets of the Pt electrode to experimental data. Our results suggest that the most important parameter for describing the HOR or the HER activity of an electrode is its binding free energy of H. We present...

  2. Lower Bound on the Energy Density in Classical and Quantum Field Theories.

    Science.gov (United States)

    Wall, Aron C

    2017-04-14

    A novel method for deriving energy conditions in stable field theories is described. In a local classical theory with one spatial dimension, a local energy condition always exists. For a relativistic field theory, one obtains the dominant energy condition. In a quantum field theory, there instead exists a quantum energy condition, i.e., a lower bound on the energy density that depends on information-theoretic quantities. Some extensions to higher dimensions are briefly discussed.

  3. A finite-density calculation of the surface tension of isotropic-nematic interfaces

    International Nuclear Information System (INIS)

    Moore, B.G.; McMullen, W.E.

    1992-01-01

    The surface tension of the isotropic-nematic interface in a fluid of intermediate-sized hard particles is studied and calculated. The transition from isotropic to nematic is fixed to occur in a continuous fashion by varying the biaxiality of the model particles. A reversal in the preferred orientation of the bulk nematic relative to the isotropic-nematic interface suggests an oblique orientation of the bulk nematic. 32 refs., 8 figs

  4. Defect properties of CuCrO2: A density functional theory calculation

    International Nuclear Information System (INIS)

    Fang Zhi-Jie; Zhu Ji-Zhen; Zhou Jiang; Mo Man

    2012-01-01

    Using the first-principles methods, we study the formation energetics properties of intrinsic defects, and the charge doping properties of extrinsic defects in transparent conducting oxides CuCrO 2 . Intrinsic defects, some typical acceptor-type, and donor-type extrinsic defects in their relevant charge state are considered. By systematically calculating the formation energies and transition energy, the results of calculation show that, V Cu , O i , and O Cu are the relevant intrinsic defects in CuCrO 2 ; among these intrinsic defects, V Cu is the most efficient acceptor in CuCrO 2 . It is found that all the donor-type extrinsic defects have difficulty in inducing n-conductivity in CuCrO 2 because of their deep transition energy level. For all the acceptor-type extrinsic defects, substituting Mg for Cr is the most prominent doping acceptor with relative shallow transition energy levels in CuCrO 2 . Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO 2 . (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  5. Polarization Dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part I. 3d Transition Metals

    Science.gov (United States)

    Ueda, Shigenori; Hamada, Ikutaro

    2017-12-01

    The X-ray polarization dependent valence band HAXPES spectra of 3d transition metals (TMs) of Ti-Zn were measured to investigate the orbital resolved electronic structures by utilizing that the fact the photoionization cross-section of the atomic orbitals strongly depends on the experimental geometry. We have calculated the HAXPES spectra, which correspond to the cross-section weighted densities of states (CSW-DOSs), where the DOSs were obtained by the density functional theory calculations, and we have determined the relative photoionization cross-sections of the 4s and 4p orbitals to the 3d orbital in the 3d TMs. The experimentally obtained bulk-sensitive 3d and 4s DOSs were good agreement with the calculated DOSs in Ti, V, Cr, and Cu. In contrast, the deviations between the experimental and calculated 3d DOSs for Mn, Fe, Co, Ni were found, suggesting that the electron correlation plays an important role in the electronic structures for these materials.

  6. Surface flux density distribution characteristics of bulk high-T c superconductor in external magnetic field

    International Nuclear Information System (INIS)

    Nishikawa, H.; Torii, S.; Yuasa, K.

    2005-01-01

    This paper describes the measured results of the two-dimensional flux density distribution of a YBCO bulk under applied AC magnetic fields with various frequency. Melt-processed oxide superconductors have been developed in order to obtain strong pinning forces. Various electric mechanical systems or magnetic levitation systems use those superconductors. The major problem is that cracks occur because the bulk superconductors are brittle. The bulk may break in magnetizing process after cracks make superconducting state instable. The trapped flux density and the permanent current characteristics of bulk superconductors have been analyzed, so as to examine the magnetizing processes or superconducting states of the bulk. In those studies, the two-dimensional surface flux density distributions of the bulk in static fields are discussed. On the other hand, the distributions in dynamic fields are little discussed. We attempted to examine the states of the bulk in the dynamic fields, and made a unique experimental device which has movable sensors synchronized with AC applied fields. As a result, the two-dimensional distributions in the dynamic fields are acquired by recombining the one-dimensional distributions. The dynamic states of the flux of the bulk and the influences of directions of cracks are observed from the distributions. In addition, a new method for measuring two-dimensional flux density distribution under dynamic magnetic fields is suggested

  7. Transition from Fowler-Nordheim field emission to space charge limited current density

    International Nuclear Information System (INIS)

    Feng, Y.; Verboncoeur, J. P.

    2006-01-01

    The Fowler-Nordheim law gives the current density extracted from a surface under strong fields, by treating the emission of electrons from a metal-vacuum interface in the presence of an electric field normal to the surface as a quantum mechanical tunneling process. Child's law predicts the maximum transmitted current density by considering the space charge effect. When the electric field becomes high enough, the emitted current density will be limited by Child's law. This work analyzes the transition of the transmitted current density from the Fowler-Nordheim law to Child's law space charge limit using a one-dimensional particle-in-cell code. Also studied is the response of the emission model to strong electric fields near the transition point. We find the transition without geometrical effort is smooth and much slower than reported previously [J. P. Barbour, W. W. Dolan, J. K. Trolan, E. E. Martin, and W. P. Dyke, Phys. Rev. 92, 45 (1953)]. We analyze the effects of geometric field enhancement and work function on the transition. Using our previous model for effective field enhancement [Y. Feng and J. P. Verboncoeur, Phys. Plasmas 12, 103301 (2005)], we find the geometric effect dominates, and enhancement β>10 can accelerate the approach to the space charge limit at practical electric field. A damped oscillation near the local plasma frequency is observed in the transient system response

  8. System and method for magnetic current density imaging at ultra low magnetic fields

    Science.gov (United States)

    Espy, Michelle A.; George, John Stevens; Kraus, Robert Henry; Magnelind, Per; Matlashov, Andrei Nikolaevich; Tucker, Don; Turovets, Sergei; Volegov, Petr Lvovich

    2016-02-09

    Preferred systems can include an electrical impedance tomography apparatus electrically connectable to an object; an ultra low field magnetic resonance imaging apparatus including a plurality of field directions and disposable about the object; a controller connected to the ultra low field magnetic resonance imaging apparatus and configured to implement a sequencing of one or more ultra low magnetic fields substantially along one or more of the plurality of field directions; and a display connected to the controller, and wherein the controller is further configured to reconstruct a displayable image of an electrical current density in the object. Preferred methods, apparatuses, and computer program products are also disclosed.

  9. Calculation of solar irradiation prediction intervals combining volatility and kernel density estimates

    International Nuclear Information System (INIS)

    Trapero, Juan R.

    2016-01-01

    In order to integrate solar energy into the grid it is important to predict the solar radiation accurately, where forecast errors can lead to significant costs. Recently, the increasing statistical approaches that cope with this problem is yielding a prolific literature. In general terms, the main research discussion is centred on selecting the “best” forecasting technique in accuracy terms. However, the need of the users of such forecasts require, apart from point forecasts, information about the variability of such forecast to compute prediction intervals. In this work, we will analyze kernel density estimation approaches, volatility forecasting models and combination of both of them in order to improve the prediction intervals performance. The results show that an optimal combination in terms of prediction interval statistical tests can achieve the desired confidence level with a lower average interval width. Data from a facility located in Spain are used to illustrate our methodology. - Highlights: • This work explores uncertainty forecasting models to build prediction intervals. • Kernel density estimators, exponential smoothing and GARCH models are compared. • An optimal combination of methods provides the best results. • A good compromise between coverage and average interval width is shown.

  10. Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

    International Nuclear Information System (INIS)

    Streek, Jacco van de; Neumann, Marcus A.

    2010-01-01

    The accuracy of a dispersion-corrected density functional theory method is validated against 241 experimental organic crystal structures from Acta Cryst. Section E. This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structures from the August 2008 issue of Acta Cryst. Section E were energy-minimized in full, including unit-cell parameters. The differences between the experimental and the minimized crystal structures were subjected to statistical analysis. The r.m.s. Cartesian displacement excluding H atoms upon energy minimization with flexible unit-cell parameters is selected as a pertinent indicator of the correctness of a crystal structure. All 241 experimental crystal structures are reproduced very well: the average r.m.s. Cartesian displacement for the 241 crystal structures, including 16 disordered structures, is only 0.095 Å (0.084 Å for the 225 ordered structures). R.m.s. Cartesian displacements above 0.25 Å either indicate incorrect experimental crystal structures or reveal interesting structural features such as exceptionally large temperature effects, incorrectly modelled disorder or symmetry breaking H atoms. After validation, the method is applied to nine examples that are known to be ambiguous or subtly incorrect

  11. Calculation of density and permeability of compacted crushed salt within an engineered shaft sealing system

    International Nuclear Information System (INIS)

    Loken, M.; Statham, W.

    1997-01-01

    Crushed salt from the host Salado Formation is proposed as a sealing material in one component of a multicomponent seal system design for the shafts of the Waste Isolation Pilot Plant (WIPP), a mined geological repository for storage and disposal of transuranic radioactive wastes located near Carlsbad, New Mexico. The crushed salt will be compacted and placed at a density approaching 90% of the intact density of the host Salado salt. Creep closure of the shaft will further compact the crushed salt over time, thereby reducing the crushed-salt permeability from the initial state and creating an effective long-term seal. A structural model and a fluid flow model have been developed to provide an estimate of crushed-salt reconsolidation rate as a function of depth, time, and pore pressure. Model results are obtained in terms of crushed-salt permeability as a function of time and depth within the salt column. Model results indicate that average salt column permeability will be reduced to 3.3 x 10 -20 m 2 in about 100 years, which provides for an acceptable long-term seal component

  12. Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations

    Energy Technology Data Exchange (ETDEWEB)

    Borges, P. D., E-mail: pdborges@gmail.com, E-mail: lscolfaro@txstate.edu; Scolfaro, L., E-mail: pdborges@gmail.com, E-mail: lscolfaro@txstate.edu [Department of Physics, Texas State University, San Marcos, Texas 78666 (United States)

    2014-12-14

    The thermoelectric properties of indium nitride in the most stable wurtzite phase (w-InN) as a function of electron and hole concentrations and temperature were studied by solving the semiclassical Boltzmann transport equations in conjunction with ab initio electronic structure calculations, within Density Functional Theory. Based on maximally localized Wannier function basis set and the ab initio band energies, results for the Seebeck coefficient are presented and compared with available experimental data for n-type as well as p-type systems. Also, theoretical results for electric conductivity and power factor are presented. Most cases showed good agreement between the calculated properties and experimental data for w-InN unintentionally and p-type doped with magnesium. Our predictions for temperature and concentration dependences of electrical conductivity and power factor revealed a promising use of InN for intermediate and high temperature thermoelectric applications. The rigid band approach and constant scattering time approximation were utilized in the calculations.

  13. Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results

    DEFF Research Database (Denmark)

    Kleis, Jesper; Schröder, Elsebeth; Hyldgaard, Per

    2008-01-01

    calculations, the vdW-DF study predicts an intertube vdW bonding with a strength that is consistent with recent observations for the interlayer binding in graphitics. It also produces a nanotube wall-to-wall separation, which is in very good agreement with experiments. Moreover, we find that the vdW-DF result...... for the nanotube-crystal binding energy can be approximated by a sum of nanotube-pair interactions when these are calculated in vdW-DR This observation suggests a framework for an efficient implementation of quantum-physical modeling of the carbon nanotube bundling in more general nanotube bundles, including......The dispersive interaction between nanotubes is investigated through ab initio theory calculations and in an analytical approximation. A van der Waals density functional (vdW-DF) [M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004)] is used to determine and compare the binding of a pair of nanotubes...

  14. Mechanical stress calculations for toroidal field coils by the finite element method

    International Nuclear Information System (INIS)

    Soell, M.; Jandl, O.; Gorenflo, H.

    1976-09-01

    After discussing fundamental relationships of the finite element method, this report describes the calculation steps worked out for mechanical stress calculations in the case of magnetic forces and forces produced by thermal expansion or compression of toroidal field coils using the SOLID SAP IV computer program. The displacement and stress analysis are based on the 20-node isoparametric solid element. The calculation of the nodal forces produced by magnetic body forces are discussed in detail. The computer programs, which can be used generally for mesh generation and determination of the nodal forces, are published elsewhere. (orig.) [de

  15. Theoretical calculation of zero field splitting parameters of Cr{sup 3+} doped ammonium oxalate monohydrate

    Energy Technology Data Exchange (ETDEWEB)

    Kripal, Ram, E-mail: ram_kripal2001@rediffmail.com; Yadav, Awadhesh Kumar, E-mail: aky.physics@gmail.com

    2015-06-15

    Zero field splitting parameters (ZFSPs) D and E of Cr{sup 3+} ion doped ammonium oxalate monohydrate (AOM) are calculated with formula using the superposition model. The theoretically calculated ZFSPs for Cr{sup 3+} in AOM crystal are compared with the experimental value obtained by electron paramagnetic resonance (EPR). Theoretical ZFSPs are in good agreement with the experimental ones. The energy band positions of optical absorption spectra of Cr{sup 3+} in AOM crystal calculated with CFA package are in good match with the experimental values.

  16. Molecular conformational analysis, vibrational spectra and normal coordinate analysis of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene based on density functional theory calculations.

    Science.gov (United States)

    Joseph, Lynnette; Sajan, D; Chaitanya, K; Isac, Jayakumary

    2014-03-25

    The conformational behavior and structural stability of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene (TDBE) were investigated by using density functional theory (DFT) method with the B3LYP/6-311++G(d,p) basis set combination. The vibrational wavenumbers of TDBE were computed at DFT level and complete vibrational assignments were made on the basis of normal coordinate analysis calculations (NCA). The DFT force field transformed to natural internal coordinates was corrected by a well-established set of scale factors that were found to be transferable to the title compound. The infrared and Raman spectra were also predicted from the calculated intensities. The observed Fourier transform infrared (FTIR) and Fourier transform (FT) Raman vibrational wavenumbers were analyzed and compared with the theoretically predicted vibrational spectra. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). Copyright © 2013 Elsevier B.V. All rights reserved.

  17. Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Sissay, Adonay [Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J. [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Lopata, Kenneth, E-mail: klopata@lsu.edu [Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)

    2016-09-07

    Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

  18. Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

    International Nuclear Information System (INIS)

    Sissay, Adonay; Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J.; Lopata, Kenneth

    2016-01-01

    Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

  19. Evaluation of the accuracy of the calculation of irregular photon fields in a radiotherapy planning system

    International Nuclear Information System (INIS)

    Bax, D.P.; Verlinde, P.H.; Storchi, P.; Woudstra, E.; Puurunen, H.

    1995-01-01

    In the Cadplan external beam planning system, irregular fields are calculated using the pencil beam convolution model. This model uses measured PDDs, profiles, and peak scatter factor data to extract pencil beam kernels. The scatter kernel is convolved with a matrix describing the field shape to calculate the PDD of the irregular field. The boundary kernel is used in the calculation of the off-axis ratios. The field matrix used in the convolution has a value of 1 in the open parts of the field a value of zero outside the field and equals the transmission in the blocked part. The evaluation of the model was done using two test cases. Both test cases are based on a 20x20 cm 2 field. In the first case, the central part of the field is blocked by an 8x8 cm 2 block. On one side this block is connected to the field edge by another block with a width of 3 cm. In the second case, two corners of the field are blocked by an 8x8.5 cm 2 block. There is a gap of 3 cm between the two blocks. The two cases were measured in a waterphantom for open and 45 deg. wedged beams of 4 different energies. 4, 6 and 23 MV were measured on conventional accelerators using customized blocks. 25 MV was measured on a scanned beam MM50 using a multileaf collimator. For all fields PDDs, and profiles were measured centrally and at 2 or more off-axis distances. All the measured doses are relative to the normalisation dose of a 20x20 cm 2 open field at d max . The PDDs and profiles measured for the two test cases were compared to results of the calculation of the pencil beam convolution model. The profiles were compared at four depths: d max , 5, 10, and 20 cm. The difference found between measurement and calculation was within acceptable limits, making it possible to use the model in routine clinical planning

  20. Investigation of the HU-density conversion method and comparison of dose distribution for dose calculation on MV cone beam CT images

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Min Joo; Lee, Seu Ran; Suh, Tae Suk [Dept. of Biomedical Engineering, The Catholic University of Korea, Bucheon (Korea, Republic of)

    2011-11-15

    Modern radiation therapy techniques, such as Image-guided radiation therapy (IGRT), Adaptive radiation therapy (ART) has become a routine clinical practice on linear accelerators for the increase the tumor dose conformity and improvement of normal tissue sparing at the same time. For these highly developed techniques, megavoltage cone beam computed tomography (MVCBCT) system produce volumetric images at just one rotation of the x-ray beam source and detector on the bottom of conventional linear accelerator for real-time application of patient condition into treatment planning. MV CBCT image scan be directly registered to a reference CT data set which is usually kilo-voltage fan-beam computed tomography (kVFBCT) on treatment planning system and the registered image scan be used to adjust patient set-up error. However, to use MV CBCT images in radiotherapy, reliable electron density (ED) distribution are required. Patients scattering, beam hardening and softening effect caused by different energy application between kVCT, MV CBCT can cause cupping artifacts in MV CBCT images and distortion of Houns field Unit (HU) to ED conversion. The goal of this study, for reliable application of MV CBCT images into dose calculation, MV CBCT images was modified to correct distortion of HU to ED using the relationship of HU and ED from kV FBCT and MV CBCT images. The HU-density conversion was performed on MV CBCT image set using Dose difference map was showing in Figure 1. Finally, percentage differences above 3% were reduced depending on applying density calibration method. As a result, total error co uld be reduced to under 3%. The present study demonstrates that dose calculation accuracy using MV CBCT image set can be improved my applying HU-density conversion method. The dose calculation and comparison of dose distribution from MV CBCT image set with/without HU-density conversion method was performed. An advantage of this study compared to other approaches is that HU-density