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.

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.

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

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.

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...

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.

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

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.

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

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.

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.

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

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

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)

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.

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

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 �

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

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

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.

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.

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.

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)

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

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

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.)

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...

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.

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...

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.

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%....

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

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

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

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...

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

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)

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.

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

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 ...

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.

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

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

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)

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.

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.

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.

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.

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.

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.

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

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

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.

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.

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)

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

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

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.

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

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.

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.)

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

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.

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

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

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)

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)

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

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.

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)

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)

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.

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

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)

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

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

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

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

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.

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%.

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.

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.

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

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.

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.

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

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

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....

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.

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.

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

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)

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

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.

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.

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.)

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

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.)

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)

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.

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.

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.)

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.

[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.

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

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

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.

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.

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)

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)

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.

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

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.

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.)

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

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)

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.

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

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

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.

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.

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

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

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

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.

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.

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.

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

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.

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.

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

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.

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…

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

Imaginary time density-density correlations for two-dimensional electron gases at high density

Energy Technology Data Exchange (ETDEWEB)

Motta, M.; Galli, D. E. [Dipartimento di Fisica, Università degli Studi di Milano, Via Celoria 16, 20133 Milano (Italy); Moroni, S. [IOM-CNR DEMOCRITOS National Simulation Center and SISSA, Via Bonomea 265, 34136 Trieste (Italy); Vitali, E. [Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795 (United States)

2015-10-28

We evaluate imaginary time density-density correlation functions for two-dimensional homogeneous electron gases of up to 42 particles in the continuum using the phaseless auxiliary field quantum Monte Carlo method. We use periodic boundary conditions and up to 300 plane waves as basis set elements. We show that such methodology, once equipped with suitable numerical stabilization techniques necessary to deal with exponentials, products, and inversions of large matrices, gives access to the calculation of imaginary time correlation functions for medium-sized systems. We discuss the numerical stabilization techniques and the computational complexity of the methodology and we present the limitations related to the size of the systems on a quantitative basis. We perform the inverse Laplace transform of the obtained density-density correlation functions, assessing the ability of the phaseless auxiliary field quantum Monte Carlo method to evaluate dynamical properties of medium-sized homogeneous fermion systems.

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.

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

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

Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)

Energy Technology Data Exchange (ETDEWEB)

Yokogawa, D., E-mail: d.yokogawa@chem.nagoya-u.ac.jp [Department of Chemistry, Graduate School of Science, Nagoya University, Chikusa, Nagoya 464-8602 (Japan); Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Chikusa, Nagoya 464-8602 (Japan)

2016-09-07

Theoretical approach to design bright bio-imaging molecules is one of the most progressing ones. However, because of the system size and computational accuracy, the number of theoretical studies is limited to our knowledge. To overcome the difficulties, we developed a new method based on reference interaction site model self-consistent field explicitly including spatial electron density distribution and time-dependent density functional theory. We applied it to the calculation of indole and 5-cyanoindole at ground and excited states in gas and solution phases. The changes in the optimized geometries were clearly explained with resonance structures and the Stokes shift was correctly reproduced.

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

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.

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.

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)

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

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.

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...

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.

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

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)

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.

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...

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.

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

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.

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

Science.gov (United States)

Li, Zhibing

2015-12-01

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. Copyright © 2015 The Author. Published by Elsevier B.V. All rights reserved.

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

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.

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

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.

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

Enhancement of the critical current density in FeO-coated MgB2 thin films at high magnetic fields

Directory of Open Access Journals (Sweden)

Andrei E. Surdu

2011-12-01

Full Text Available The effect of depositing FeO nanoparticles with a diameter of 10 nm onto the surface of MgB2 thin films on the critical current density was studied in comparison with the case of uncoated MgB2 thin films. We calculated the superconducting critical current densities (Jc from the magnetization hysteresis (M–H curves for both sets of samples and found that the Jc value of FeO-coated films is higher at all fields and temperatures than the Jc value for uncoated films, and that it decreases to ~105 A/cm2 at B = 1 T and T = 20 K and remains approximately constant at higher fields up to 7 T.

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

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

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

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...

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...

Force Field Benchmark of the TraPPE_UA for Polar Liquids: Density, Heat of Vaporization, Dielectric Constant, Surface Tension, Volumetric Expansion Coefficient, and Isothermal Compressibility.

Science.gov (United States)

Núñez-Rojas, Edgar; Aguilar-Pineda, Jorge Alberto; Pérez de la Luz, Alexander; de Jesús González, Edith Nadir; Alejandre, José

2018-02-08

The transferable potential for a phase equilibria force field in its united-atom version, TraPPE_UA, is evaluated for 41 polar liquids that include alcohols, thiols, ethers, sulfides, aldehydes, ketones, and esters to determine its ability to reproduce experimental properties that were not included in the parametrization procedure. The intermolecular force field parameters for pure components were fit to reproduce experimental boiling temperature, vapor-liquid coexisting densities, and critical point (temperature, density, and pressure) using Monte Carlo simulations in different ensembles. The properties calculated in this work are liquid density, heat of vaporization, dielectric constant, surface tension, volumetric expansion coefficient, and isothermal compressibility. Molecular dynamics simulations were performed in the gas and liquid phases, and also at the liquid-vapor interface. We found that relative error between calculated and experimental data is 1.2% for density, 6% for heat of vaporization, and 6.2% for surface tension, in good agreement with the experimental data. The dielectric constant is systematically underestimated, and the relative error is 37%. Evaluating the performance of the force field to reproduce the volumetric expansion coefficient and isothermal compressibility requires more experimental data.

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

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....

Response of the Shockley surface state to an external electrical field: A density-functional theory study of Cu(111)

Science.gov (United States)

Berland, K.; Einstein, T. L.; Hyldgaard, P.

2012-01-01

The response of the Cu(111) Shockley surface state to an external electrical field is characterized by combining a density-functional theory calculation for a slab geometry with an analysis of the Kohn-Sham wave functions. Our analysis is facilitated by a decoupling of the Kohn-Sham states via a rotation in Hilbert space. We find that the surface state displays isotropic dispersion, quadratic until the Fermi wave vector but with a significant quartic contribution beyond. We calculate the shift in energetic position and effective mass of the surface state for an electrical field perpendicular to the Cu(111) surface; the response is linear over a broad range of field strengths. We find that charge transfer occurs beyond the outermost copper atoms and that accumulation of electrons is responsible for a quarter of the screening of the electrical field. This allows us to provide well converged determinations of the field-induced changes in the surface state for a moderate number of layers in the slab geometry.

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.

A multiconfigurational hybrid density-functional theory

DEFF Research Database (Denmark)

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

2012-01-01

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

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...

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

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

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.

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.

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

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....

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

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.

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)

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)

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

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)

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

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.

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

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.

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

Energy Technology Data Exchange (ETDEWEB)

Khan, Shehryar, E-mail: sherkhan@fysik.su.se; Odelius, Michael, E-mail: odelius@fysik.su.se [Department of Physics, Stockholm University, AlbaNova University Center, S-106 91 Stockholm (Sweden); Kubica-Misztal, Aleksandra [Institute of Physics, Jagiellonian University, ul. Reymonta 4, PL-30-059 Krakow (Poland); Kruk, Danuta [Faculty of Mathematics and Computer Science, University of Warmia and Mazury in Olsztyn, Sloneczna 54, Olsztyn PL-10710 (Poland); Kowalewski, Jozef [Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, S-106 91 Stockholm (Sweden)

2015-01-21

The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H{sub 2}O){sup −}, Gd(III)DTPA(H{sub 2}O){sup 2−}, and Gd(III)(H{sub 2}O){sub 8}{sup 3+} in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

Effect of current density on the anodization of zircaloy-2

International Nuclear Information System (INIS)

Bhaskar Reddy, P.; Panasa Reddy, A.

2005-01-01

The effect of current density on the kinetics of anodization of Zircaloy-2 in 0.1 M potassium tartarate have been studied at various constant current densities ranging from 2 to 10 mA.cm -2 and at room temperature to investigate the exponential dependence of ionic current density on the field across the oxide. The rate of anodic film formation (dV/dt), the current efficiency the differential field of formation (F) and the ionic current density (i i ) were calculated. It was found that all these parameters were increased with increase of current density. The induction period was decreased with the increase of current density. It was also found that the plot of log (ionic current density) vs differential field gave fairly a linear relationship. The kinetic parameters, half jump distance (a) and height of the energy barrier (W) were calculated. (author)

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

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

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

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

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.

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.

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.

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)

Statistics of peaks of Gaussian random fields

International Nuclear Information System (INIS)

Bardeen, J.M.; Bond, J.R.; Kaiser, N.; Szalay, A.S.; Stanford Univ., CA; California Univ., Berkeley; Cambridge Univ., England; Fermi National Accelerator Lab., Batavia, IL)

1986-01-01

A set of new mathematical results on the theory of Gaussian random fields is presented, and the application of such calculations in cosmology to treat questions of structure formation from small-amplitude initial density fluctuations is addressed. The point process equation is discussed, giving the general formula for the average number density of peaks. The problem of the proper conditional probability constraints appropriate to maxima are examined using a one-dimensional illustration. The average density of maxima of a general three-dimensional Gaussian field is calculated as a function of heights of the maxima, and the average density of upcrossing points on density contour surfaces is computed. The number density of peaks subject to the constraint that the large-scale density field be fixed is determined and used to discuss the segregation of high peaks from the underlying mass distribution. The machinery to calculate n-point peak-peak correlation functions is determined, as are the shapes of the profiles about maxima. 67 references

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.

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

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)

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 .

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

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.

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

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.

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.

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

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

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.

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

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.

Moments Method for Shell-Model Level Density

International Nuclear Information System (INIS)

Zelevinsky, V; Horoi, M; Sen'kov, R A

2016-01-01

The modern form of the Moments Method applied to the calculation of the nuclear shell-model level density is explained and examples of the method at work are given. The calculated level density practically exactly coincides with the result of full diagonalization when the latter is feasible. The method provides the pure level density for given spin and parity with spurious center-of-mass excitations subtracted. The presence and interplay of all correlations leads to the results different from those obtained by the mean-field combinatorics. (paper)

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.

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)

Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory.

Science.gov (United States)

Sharma, S; Gross, E K U; Sanna, A; Dewhurst, J K

2018-03-13

Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: E xc [ρ, m]. However, it is also correct to define the functional in terms of the curl of m for physical external fields: E xc [ρ,∇ × m]. The exchange-correlation magnetic field, B xc , then becomes source-free. We study this variation of the theory by uniquely removing the source term from local and generalized gradient approximations to the functional. By doing so, the total Kohn-Sham moments are improved for a wide range of materials for both functionals. Significantly, the moments for the pnictides are now in good agreement with experiment. This source-free method is simple to implement in all existing density functional theory codes.

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)

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

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

Unification of field theory and maximum entropy methods for learning probability densities

Science.gov (United States)

Kinney, Justin B.

2015-09-01

The need to estimate smooth probability distributions (a.k.a. probability densities) from finite sampled data is ubiquitous in science. Many approaches to this problem have been described, but none is yet regarded as providing a definitive solution. Maximum entropy estimation and Bayesian field theory are two such approaches. Both have origins in statistical physics, but the relationship between them has remained unclear. Here I unify these two methods by showing that every maximum entropy density estimate can be recovered in the infinite smoothness limit of an appropriate Bayesian field theory. I also show that Bayesian field theory estimation can be performed without imposing any boundary conditions on candidate densities, and that the infinite smoothness limit of these theories recovers the most common types of maximum entropy estimates. Bayesian field theory thus provides a natural test of the maximum entropy null hypothesis and, furthermore, returns an alternative (lower entropy) density estimate when the maximum entropy hypothesis is falsified. The computations necessary for this approach can be performed rapidly for one-dimensional data, and software for doing this is provided.

Unification of field theory and maximum entropy methods for learning probability densities.

Science.gov (United States)

Kinney, Justin B

2015-09-01

The need to estimate smooth probability distributions (a.k.a. probability densities) from finite sampled data is ubiquitous in science. Many approaches to this problem have been described, but none is yet regarded as providing a definitive solution. Maximum entropy estimation and Bayesian field theory are two such approaches. Both have origins in statistical physics, but the relationship between them has remained unclear. Here I unify these two methods by showing that every maximum entropy density estimate can be recovered in the infinite smoothness limit of an appropriate Bayesian field theory. I also show that Bayesian field theory estimation can be performed without imposing any boundary conditions on candidate densities, and that the infinite smoothness limit of these theories recovers the most common types of maximum entropy estimates. Bayesian field theory thus provides a natural test of the maximum entropy null hypothesis and, furthermore, returns an alternative (lower entropy) density estimate when the maximum entropy hypothesis is falsified. The computations necessary for this approach can be performed rapidly for one-dimensional data, and software for doing this is provided.

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.

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.

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.)

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...

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)

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].

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

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

Induced magnetic-field effects in inductively coupled plasmas

International Nuclear Information System (INIS)

Cohen, R.H.; Rognlien, T.D.

1995-01-01

In inductive plasma sources, the rapid spatial decay of the electric field arising from the skin effect produces a large radio frequency (RF) magnetic field via Faraday's law. We previously determined that this magnetic field leads to a reduction of the electron density in the skin region, as well as a reduction in the collisionless heating rate. The electron deficit leads to the formation of an electrostatic potential which pulls electrons in to restore quasineutrality. Here we calculate the electron density including both the induced and electrostatic fields. If the wave frequency is not too low, the ions respond only to the averaged fields, and hence the electrostatic field is oscillatory, predominantly at the second harmonic of the applied field. We calculate the potential required to establish a constant electron density, and compare with numerical orbit-code calculations. For times short compared to ion transit times, the quasineutral density is just the initial ion density. For timescales long enough that the ions can relax, the density profile can be found from the solution of fluid equations with an effective (ponderomotive-like) potential added. Although the time-varying electrostatic potential is an extra source of heating, the net effect of the induced magnetic and electrostatic fields through trapping, early turning, and direct heating is a significant reduction in collisionless heating for parameters of interest

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

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.

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.

Orbital functionals in density-matrix- and current-density-functional theory

Energy Technology Data Exchange (ETDEWEB)

Helbig, N

2006-05-15

Density-Functional Theory (DFT), although widely used and very successful in the calculation of several observables, fails to correctly describe strongly correlated materials. In the first part of this work we, therefore, introduce reduced-densitymatrix- functional theory (RDMFT) which is one possible way to treat electron correlation beyond DFT. Within this theory the one-body reduced density matrix (1- RDM) is used as the basic variable. Our main interest is the calculation of the fundamental gap which proves very problematic within DFT. In order to calculate the fundamental gap we generalize RDMFT to fractional particle numbers M by describing the system as an ensemble of an N and an N+1 particle system (with N{<=}M{<=}N+1). For each fixed particle number, M, the total energy is minimized with respect to the natural orbitals and their occupation numbers. This leads to the total energy as a function of M. The derivative of this function with respect to the particle number has a discontinuity at integer particle number which is identical to the gap. In addition, we investigate the necessary and sufficient conditions for the 1- RDM of a system with fractional particle number to be N-representable. Numerical results are presented for alkali atoms, small molecules, and periodic systems. Another problem within DFT is the description of non-relativistic many-electron systems in the presence of magnetic fields. It requires the paramagnetic current density and the spin magnetization to be used as basic variables besides the electron density. However, electron-gas-based functionals of current-spin-density-functional Theory (CSDFT) exhibit derivative discontinuities as a function of the magnetic field whenever a new Landau level is occupied, which makes them difficult to use in practice. Since the appearance of Landau levels is, intrinsically, an orbital effect it is appealing to use orbital-dependent functionals. We have developed a CSDFT version of the optimized

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

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.

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

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.

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.

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.

Clustering and Symmetry Energy in a Low Density Nuclear Gas

International Nuclear Information System (INIS)

Kowalski, S.; Natowitz, J.B.; Shlomo, S.; Wada, R.; Hagel, K.; Wang, J.; Materna, T.; Chen, Z.; Ma, Y.G.; Qin, L.; Botvina, A.S.; Fabris, D.; Lunardon, M.; Moretto, S.; Nebbia, G.; Pesente, S.; Rizzi, V.; Viesti, G.; Cinausero, M.; Prete, G.; Keutgen, T.; El Masri, Y.; Majka, Z.; Ono, A.

2007-01-01

Temperature and density dependent symmetry energy coefficients have been derived from isoscaling analyses of the yields of nuclei with A= 64 Zn projectiles with 92 Mo and 197 Au target nuclei. The symmetry energies at low density are larger than those obtained in mean field calculations, reflecting the clustering of low density nuclear matter. They are in quite good agreement with results of a recently proposed Virial Equation of State calculation

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...

Increased field-emission site density from regrown carbon nanotube films

International Nuclear Information System (INIS)

Wang, Y.Y.; Gupta, S.; Liang, M.; Nemanich, R.J.

2005-01-01

Electron field-emission properties of as-grown, etched, and regrown carbon nanotube thin films were investigated. The aligned carbon nanotube films were deposited by the microwave plasma-assisted chemical vapor deposition technique. The surface of the as-grown film contained a carbon nanotube mat of amorphous carbon and entangled nanotubes with some tubes protruding from the surface. Hydrogen plasma etching resulted in the removal of the surface layer, and regrowth on the etched surface displayed the formation of a new carbon nanotube mat. The emission site density and the current-voltage dependence of the field emission from all of the samples were analyzed. The results showed that the as-grown sample had a few strong emission spots and a relatively high emission current density (∼20 μA/cm 2 at 1 V/μm), while the regrown sample exhibited a significantly increased emission site density

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

Recent developments in nuclear reaction theories and calculations

International Nuclear Information System (INIS)

Gardner, D.G.

1980-01-01

A brief review is given of some recent developments in the fields of optical model potentials; level densities; and statistical model, precompound, and direct reaction codes and calculations. Significant developments have occurred in all of these fields since the 1977 Conference on Neutron Cross Sections, which will greatly enhance the ability to calculate high-energy neutron-induced reaction cross sections in the next few years. 11 figures, 3 tables

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

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

Electrostatic lower hybrid waves excited by electromagnetic whistler mode waves scattering from planar magnetic-field-aligned plasma density irregularities

International Nuclear Information System (INIS)

Bell, T.F.; Ngo, H.D.

1990-01-01

Recent satellite observations demonstrate that high amplitude, short wavelength (5 m ≤ λ ≤ 100 m) electrostatic waves are commonly excited by electromagnetic whistler mode waves propagating in regions of the magnetosphere and topside ionosphere where small-scale magnetic-field-aligned plasma density irregularities are thought to exist. A new theoretical model of this phenomenon is presented, based upon passive linear scattering in a cold magnetoplasma. In this model the electrostatic waves are excited by linear mode coupling as the incident electromagnetic whistler mode waves scatter from the magnetic-field-aligned plasma density irregularities. The excited short wavelength waves are quasi-electrostatic whistler mode waves, a type of lower hybrid wave, whose wave normal lies near the whistler mode resonance cone where the wave refractive index becomes very large. The amplitude of the excited electrostatic lower hybrid waves is calculated for a wide range of values of input electromagnetic wave frequency, wave normal direction, electron plasma frequency, gyrofrequency, ion composition, and irregularity scale and density enhancement. Results indicate that high amplitude lower hybrid waves can be excited over a wide range of parameters for irregularity density enhancements as low as 5% whenever the scale of the irregularity is of the same order as the lower hybrid wavelength

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...

Ab Initio Calculations of Oxosulfatovanadates

DEFF Research Database (Denmark)

Frøberg, Torben; Johansen, Helge

1996-01-01

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

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)

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.

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

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.

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

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.

Density matrix of a quantum field in a particle-creating background

International Nuclear Information System (INIS)

Gavrilov, S.P.; Gitman, D.M.; Tomazelli, J.L.

2008-01-01

We examine the time evolution of a quantized field in external backgrounds that violate the stability of vacuum (particle-creating backgrounds). Our purpose is to study the exact form of the final quantum state (the density operator at the final instant of time) that has emerged from a given arbitrary initial state (from a given arbitrary density operator at the initial time instant) in the course of evolution. We find a generating functional that allows one to obtain density operators for an arbitrary initial state. Averaging over states of the subsystem of antiparticles (particles), we obtain explicit forms of reduced density operators for the subsystem of particles (antiparticles). Analyzing one-particle correlation functions, we establish a one-to-one correspondence between these functions and the reduced density operators. It is shown that in the general case a presence of bosons (e.g., gluons) in the initial state increases the creation rate of the same type of bosons. We discuss the question (and its relation to the initial stage of quark-gluon plasma formation) whether a thermal form of one-particle distribution can appear even if the final state of the complete system is not in thermal equilibrium. In this respect, we discuss some cases when pair-creation by an electric-like field can mimic the one-particle thermal distribution. We apply our technics to some QFT problems in slowly varying electric-like backgrounds: electric, SU(3) chromoelectric, and metric. In particular, we analyze the time and temperature behavior of the mean numbers of created particles, provided that the effects of switching the external field on and off are negligible. It is demonstrated that at high temperatures and in slowly varying electric fields the rate of particle-creation is essentially time-dependent

Density matrix of a quantum field in a particle-creating background

Energy Technology Data Exchange (ETDEWEB)

Gavrilov, S.P. [Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318, CEP 05315-970 Sao Paulo, SP (Brazil)], E-mail: gavrilovsergeyp@yahoo.com; Gitman, D.M. [Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318, CEP 05315-970 Sao Paulo, SP (Brazil)], E-mail: gitman@dfn.if.usp.br; Tomazelli, J.L. [Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318, CEP 05315-970 Sao Paulo, SP (Brazil)], E-mail: tomazelli@fsc.ufsc.br

2008-06-01

We examine the time evolution of a quantized field in external backgrounds that violate the stability of vacuum (particle-creating backgrounds). Our purpose is to study the exact form of the final quantum state (the density operator at the final instant of time) that has emerged from a given arbitrary initial state (from a given arbitrary density operator at the initial time instant) in the course of evolution. We find a generating functional that allows one to obtain density operators for an arbitrary initial state. Averaging over states of the subsystem of antiparticles (particles), we obtain explicit forms of reduced density operators for the subsystem of particles (antiparticles). Analyzing one-particle correlation functions, we establish a one-to-one correspondence between these functions and the reduced density operators. It is shown that in the general case a presence of bosons (e.g., gluons) in the initial state increases the creation rate of the same type of bosons. We discuss the question (and its relation to the initial stage of quark-gluon plasma formation) whether a thermal form of one-particle distribution can appear even if the final state of the complete system is not in thermal equilibrium. In this respect, we discuss some cases when pair-creation by an electric-like field can mimic the one-particle thermal distribution. We apply our technics to some QFT problems in slowly varying electric-like backgrounds: electric, SU(3) chromoelectric, and metric. In particular, we analyze the time and temperature behavior of the mean numbers of created particles, provided that the effects of switching the external field on and off are negligible. It is demonstrated that at high temperatures and in slowly varying electric fields the rate of particle-creation is essentially time-dependent.

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...

HEDO-2, Magnetic Field Calculation and Plot of Air Core Coils

International Nuclear Information System (INIS)

Preis, H.; Martin, P.

1979-01-01

1 - Nature of physical problem solved: HEDO-2 allows calculation of the magnetic field, magnetic volume forces, and the self and mutual inductance coefficients of arbitrary air-core coil systems. In addition, the program is suitable for the calculation and graphic representation of field and contour lines (lines B = const). 2 - Method of solution: Approximation of the spatially distributed currents by line currents, in which the number of closed line currents per coil can be freely chosen in accordance with the calculating accuracy required. All types of calculations possible with HEDO-2 are based on the field representation of line currents. 3 - Restrictions on the complexity of the problem: (a) The coils must have rectangular winding cross sections. (b) The contour of each coil must be symmetric to at least one coordinate axis. (c) The function describing the contour and the derivative of the function must be continuous. (d) Maximum number of coils n=200; (e) Maximum number of test points p=2000; (f) Test points ought not to be located on a line conductor

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.

The Far-Infrared Luminosity Function and Star Formation Rate Density for Dust Obscured Galaxies in the Bootes Field

Science.gov (United States)

Calanog, Jae Alyson; Wardlow, J. L.; Fu, H.; Cooray, A. R.; HerMES

2013-01-01

We present the far-Infrared (FIR) luminosity function (LF) and the star-formation rate density (SFRD) for dust-obscured galaxies (DOGs) in the Bootes field at redshift 2. These galaxies are selected by having a large rest frame mid-IR to UV flux density ratio ( > 1000) and are expected to be some of the most luminous and heavily obscured galaxies in the Universe at this epoch. Photometric redshifts for DOGs are estimated from optical and mid-IR data using empirically derived low resolution spectral templates for AGN and galaxies. We use HerMES Herschel-SPIRE data to fit a modified blackbody to calculate the FIR luminosity (LFIR) and dust temperature (Td) for all DOGs individually detected in SPIRE maps. A stacking analyses was implemented to measure a median sub-mm flux of undetected DOGs. We find that DOGs have LIR and Td that are similar with the sub-millimeter galaxy (SMG) population, suggesting these two populations are related. The DOG LF and SFRD at 2 are calculated and compared to SMGs.

Vacuum heating evaluation for plasmas of exponentially decreasing density profile

International Nuclear Information System (INIS)

Pestehe, S.J.; Mohammadnejad, M.

2008-01-01

Ultra-short pulse lasers have opened a regime of laser-plasma interaction where plasmas have scale lengths shorter than the laser wavelength and allow the possibility of generating near-solid density plasmas. The interaction of high-intensity laser beams with sharply bounded high-density and small scale length plasmas is considered. Absorption of the laser energy associated with the mechanism of dragging electrons out of the plasma into the vacuum and sending them back into the plasma with the electric field component along the density gradient, so called vacuum heating, is studied. An exponentially decreasing electron density profile is assumed. The vector potential of the electromagnetic field propagating through the plasma is calculated and the behaviour of the electric and magnetic components of the electromagnetic field is studied. The fraction of laser power absorbed in this process is calculated and plotted versus the laser beam incidence angle, illumination energy, and the plasma scale length

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...

Nonperturbative quark-gluon thermodynamics at finite density

Science.gov (United States)

Andreichikov, M. A.; Lukashov, M. S.; Simonov, Yu. A.

2018-03-01

Thermodynamics of the quark-gluon plasma at finite density is studied in the framework of the Field Correlator Method, where thermodynamical effects of Polyakov loops and color magnetic confinement are taken into account. Having found good agreement with numerical lattice data for zero density, we calculate pressure P(T,μ), for 0 confinement.

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

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.

Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states

Energy Technology Data Exchange (ETDEWEB)

Rüger, Robert, E-mail: rueger@scm.com [Scientific Computing & Modelling NV, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig (Germany); Lenthe, Erik van [Scientific Computing & Modelling NV, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Heine, Thomas [Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig (Germany); Visscher, Lucas [Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)

2016-05-14

We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB.

Calculation of induced modes of magnetic field in the geodynamo problem

International Nuclear Information System (INIS)

Yokoyama, Yukiko; Yukutake, Takesi

1989-01-01

In the dynamo problem, the calculation of induced modes is of vital importance, because the interaction of fluid motions with the magnetic field induces specific types of fields which are, in many cases, different either from the type of velocity field or from the original magnetic field. This special induction relationship, known as 'selection rules', has so far been derived by calculating Adams-Gaunt integrals and Elsasser integrals. In this paper, we calculate the induced modes in a more direct way, expressing the magnetic fields and the velocity in a spherical harmonic series. By linearizing the product terms of spherical harmonic functions, which appear in interaction terms between the velocity and the magnetic field, into a simple spherical harmonic series, we have derived the induced magnetic modes in a simple general form. When the magnetic field and the velocity are expressed by toroidal and poloidal modes, four kinds of interaction are conceivable between the velocity and the magnetic field. By each interaction, two modes, the poloidal and toroidal, are induced, except in the interaction of the toroidal velocity with the toroidal magnetic field, which induces only the toroidal mode. In spite of the diversity of interaction processes, the induced modes have been found to be expressed simply by two types. For a velocity of degree l and order k interacting with a magnetic field of degree n and order m, one type is the mode with degree and order of n+l-2t, |m±k| for an integer t, and the other with n+l-2t-1, |m±k|. (author)

Analysis and Design Considerations of a High-Power Density, Dual Air Gap, Axial-Field Brushless, Permanent Magnet Motor.

Science.gov (United States)

Cho, Chahee Peter

1995-01-01

Until recently, brush dc motors have been the dominant drive system because they provide easily controlled motor speed over a wide range, rapid acceleration and deceleration, convenient control of position, and lower product cost. Despite these capabilities, the brush dc motor configuration does not satisfy the design requirements for the U.S. Navy's underwater propulsion applications. Technical advances in rare-earth permanent magnet materials, in high-power semiconductor transistor technology, and in various rotor position-sensing devices have made using brushless permanent magnet motors a viable alternative. This research investigates brushless permanent magnet motor technology, studying the merits of dual-air gap, axial -field, brushless, permanent magnet motor configuration in terms of power density, efficiency, and noise/vibration levels. Because the design objectives for underwater motor applications include high-power density, high-performance, and low-noise/vibration, the traditional, simplified equivalent circuit analysis methods to assist in meeting these goals were inadequate. This study presents the development and verification of detailed finite element analysis (FEA) models and lumped parameter circuit models that can calculate back electromotive force waveforms, inductance, cogging torque, energized torque, and eddy current power losses. It is the first thorough quantification of dual air-gap, axial -field, brushless, permanent magnet motor parameters and performance characteristics. The new methodology introduced in this research not only facilitates the design process of an axial field, brushless, permanent magnet motor but reinforces the idea that the high-power density, high-efficiency, and low-noise/vibration motor is attainable.

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

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)

Self-field calculation of CICC with fast direct Biot–Savart integration

Energy Technology Data Exchange (ETDEWEB)

Wang, Xu; Li, Yingxu [Key Laboratory of Mechanics on Environment and Disaster in Western China, The Ministry of Education of China, Lanzhou, Gansu 730000 (China); Department of Mechanics and Engineering Science, College of Civil Engineering and Mechanics, Lanzhou University, Lanzhou, Gansu 730000 (China); Gao, Yuanwen, E-mail: ywgao@lzu.edu.cn [Key Laboratory of Mechanics on Environment and Disaster in Western China, The Ministry of Education of China, Lanzhou, Gansu 730000 (China); Department of Mechanics and Engineering Science, College of Civil Engineering and Mechanics, Lanzhou University, Lanzhou, Gansu 730000 (China); Zhou, Youhe [Key Laboratory of Mechanics on Environment and Disaster in Western China, The Ministry of Education of China, Lanzhou, Gansu 730000 (China); Department of Mechanics and Engineering Science, College of Civil Engineering and Mechanics, Lanzhou University, Lanzhou, Gansu 730000 (China)

2014-04-15

Highlights: • An algorithm of fast direct Biot–Savart integration (FDBS) is proposed. • FDBS calculates the self-field of ITER cable-in-conduit conductor (CICC). • FDBS is more effective and easier to implement. • This new method will benefit future magnet design. - Abstract: ITER magnetic device (Tokamak) requires a strong magnetic field produced by charged cable conductors and external sources to arrive at stable and reliable magnetic confinement performance. Before manufacturing and assembling conductors, preliminary analysis of self-field induction is helpful for reducing the cost of varying-parameter experiments. Spatial helix shape of numerous strand elements and multi-level twist of the finalized cable, known as CICC type, make it unpractical to direct use finite-element methods and other numerical procedures for self-field calculation. An algorithm FDBS (fast direct Biot–Savart integration) is proposed to surmount this difficulty, which improves the traditional method (DBS, direct implementing Biot–Savart law for all strand sources) in terms of computational effort. As such the complexity reduces to O(N) from the original O(N{sup 2}) and speed enhancement is achieved in the parallel computation environment. FDBS calculates out a detailed self-field profile for the uncompressed ITER TF conductors carrying uniform current at each cabling level; the layered self-field distribution becomes more indistinct for higher level subcable.

Self-field calculation of CICC with fast direct Biot–Savart integration

International Nuclear Information System (INIS)

Wang, Xu; Li, Yingxu; Gao, Yuanwen; Zhou, Youhe

2014-01-01

Highlights: • An algorithm of fast direct Biot–Savart integration (FDBS) is proposed. • FDBS calculates the self-field of ITER cable-in-conduit conductor (CICC). • FDBS is more effective and easier to implement. • This new method will benefit future magnet design. - Abstract: ITER magnetic device (Tokamak) requires a strong magnetic field produced by charged cable conductors and external sources to arrive at stable and reliable magnetic confinement performance. Before manufacturing and assembling conductors, preliminary analysis of self-field induction is helpful for reducing the cost of varying-parameter experiments. Spatial helix shape of numerous strand elements and multi-level twist of the finalized cable, known as CICC type, make it unpractical to direct use finite-element methods and other numerical procedures for self-field calculation. An algorithm FDBS (fast direct Biot–Savart integration) is proposed to surmount this difficulty, which improves the traditional method (DBS, direct implementing Biot–Savart law for all strand sources) in terms of computational effort. As such the complexity reduces to O(N) from the original O(N 2 ) and speed enhancement is achieved in the parallel computation environment. FDBS calculates out a detailed self-field profile for the uncompressed ITER TF conductors carrying uniform current at each cabling level; the layered self-field distribution becomes more indistinct for higher level subcable

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)

Magnetic fields in laser heated plasmas

International Nuclear Information System (INIS)

Amiranoff, F.; Brackbill, J.; Colombant, D.; Grandjouan, N.

1984-01-01

With a fixed-ion code for the study of self-generated magentic fields in laser heated plasmas, the inhibition of thermal transport and the effect of the Nernst term are modeled for a KrF laser. For various values of the flux limiter, the response of a foil to a focused laser is calculated without a magnetic field and compared with the response calculated with a magnetic field. The results are: The Nernst term convects the magnetic field to densities above critical as found by Nishiguchi et al. (1984), but the field does not strongly inhibit transport into the foil. The field is also transported to sub-critical densities, where it inhibits thermal diffusion and enhance lateral transport by convection

Analytical and numerical calculation of magnetic field distribution in the slotted air-gap of tangential surface permanent-magnet motors

Directory of Open Access Journals (Sweden)

Boughrara Kamel

2009-01-01

Full Text Available This paper deals with the analytical and numerical analysis of the flux density distribution in the slotted air gap of permanent magnet motors with surface mounted tangentially magnetized permanent magnets. Two methods for magnetostatic field calculations are developed. The first one is an analytical method in which the effect of stator slots is taken into account by modulating the magnetic field distribution by the complex relative air gap permeance. The second one is a numerical method using 2-D finite element analysis with consideration of Dirichlet and anti-periodicity (periodicity boundary conditions and Lagrange Multipliers for simulation of movement. The results obtained by the analytical method are compared to the results of finite-element analysis.

Path integral methods for primordial density perturbations - sampling of constrained Gaussian random fields

International Nuclear Information System (INIS)

Bertschinger, E.

1987-01-01

Path integrals may be used to describe the statistical properties of a random field such as the primordial density perturbation field. In this framework the probability distribution is given for a Gaussian random field subjected to constraints such as the presence of a protovoid or supercluster at a specific location in the initial conditions. An algorithm has been constructed for generating samples of a constrained Gaussian random field on a lattice using Monte Carlo techniques. The method makes possible a systematic study of the density field around peaks or other constrained regions in the biased galaxy formation scenario, and it is effective for generating initial conditions for N-body simulations with rare objects in the computational volume. 21 references

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.

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

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.))

Origin of density fluctuations in extended inflation

International Nuclear Information System (INIS)

Kolb, E.W.; Salopek, D.S.; Turner, M.S.

1990-05-01

The density fluctuations (both curvature and isocurvature) that arise due to quantum fluctuations in a simple model of extended inflation based upon the Jordan-Brans-Dicke theory are calculated. Curvature fluctuations arise due to quantum fluctuations in the Brans-Dicke field, in general have a nonscale-invariant spectrum, and can have an amplitude that is cosmologically acceptable and interesting without having to tune any coupling constant to a very small value. The density perturbations that arise due to the inflation field are subdominant. If there are other massless fields in the theory, e.g., an axion or an ilion, then isocurvature fluctuations arise in these fields too. Production of gravitational waves and the massless particles associated with excitations of the Brans-Dicke field are also discussed. Several attempts at more realistic models of extended inflation are also analyzed. The importance of the Einstein conformal frame in calculating curvature fluctuations is emphasized. When viewed in this frame, extended inflation closely resembles slow-rollover inflation with an exponential potential and the usual formula for the amplitude of curvature perturbations applies

Analytical electromagnetic calculations for practical superconductors

International Nuclear Information System (INIS)

Tominaka, T

2008-01-01

The current distributions of twisted long filamentary composites are studied during the current sweep and under the transverse and longitudinal external field, using the inductance matrix among superconducting helical filaments and the inductive voltage between filaments and the external coil in the circuit equation. The self- and mutual inductances of helical conductors with a uniform helical current density are approximately calculated from the analytical expressions of long helical thin conductors. In addition, the magnetic field and the vector potential distributions of a twisted superconducting composite are also obtained by the numerical integral calculation over the cross section of the analytical expressions for the magnetic field and vector potential due to an infinitely long helical conductor

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)

3D Global Coronal Density Structure and Associated Magnetic Field near Solar Maximum

Energy Technology Data Exchange (ETDEWEB)

Kramar, Maxim [Physics Department, The Catholic University of America, Washington, DC (United States); Airapetian, Vladimir [Department of Physics and Astronomy, George Mason University, Fairfax, VA (United States); NASA/Goddard Space Flight Center, Code 671, Greenbelt, MD (United States); Lin, Haosheng, E-mail: vladimir.airapetian@nasa.gov [College of Natural Sciences, Institute for Astronomy, University of Hawaii at Manoa, Pukalani, HI (United States)

2016-08-09

Measurement of the coronal magnetic field is a crucial ingredient in understanding the nature of solar coronal dynamic phenomena at all scales. We employ STEREO/COR1 data obtained near maximum of solar activity in December 2012 (Carrington rotation, CR 2131) to retrieve and analyze the three-dimensional (3D) coronal electron density in the range of heights from 1.5 to 4 R{sub ⊙} using a tomography method and qualitatively deduce structures of the coronal magnetic field. The 3D electron density analysis is complemented by the 3D STEREO/EUVI emissivity in 195 Å band obtained by tomography for the same CR period. We find that the magnetic field configuration during CR 2131 has a tendency to become radially open at heliocentric distances below ~2.5 R{sub ⊙}. We compared the reconstructed 3D coronal structures over the CR near the solar maximum to the one at deep solar minimum. Results of our 3D density reconstruction will help to constrain solar coronal field models and test the accuracy of the magnetic field approximations for coronal modeling.

3D Global Coronal Density Structure and Associated Magnetic Field near Solar Maximum

Directory of Open Access Journals (Sweden)

Maxim Kramar

2016-08-01

Full Text Available Measurement of the coronal magnetic field is a crucial ingredient in understanding the nature of solar coronal dynamic phenomena at all scales. We employ STEREO/COR1 data obtained near maximum of solar activity in December 2012 (Carrington rotation, CR 2131 to retrieve and analyze the three-dimensional (3D coronal electron density in the range of heights from $1.5$ to $4 R_odot$ using a tomography method and qualitatively deduce structures of the coronal magnetic field. The 3D electron density analysis is complemented by the 3D STEREO/EUVI emissivity in 195 AA band obtained by tomography for the same CR period. We find that the magnetic field configuration during CR 2131 has a tendency to become radially open at heliocentric distances below $sim 2.5 R_odot$. We compared the reconstructed 3D coronal structures over the CR near the solar maximum to the one at deep solar minimum. Results of our 3D density reconstruction will help to constrain solar coronal field models and test the accuracy of the magnetic field approximations for coronal modeling.

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

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.

Three-dimensional calculations of charge neutralization by neutral gas release

International Nuclear Information System (INIS)

Mandell, M.J.; Jongeward, G.A.; Katz, I.

1993-01-01

There have been numerous observations of high rocket or spacecraft potentials, both positive and negative, and both naturally and artificially induced, being neutralized during thruster firings. Two current studies, CHARGE-2B (positive polarity) and SPEAR3 (negative polarity), attempt a more systematic exploration of this phenomenon. The authors present here calculations performed in support of the SPEAR-3 program. (1) Conventional phenomenology of breakdown is applied to the three-dimensional system formed by the electrostatic potential and plume density fields. Using real cross sections, they calculate the paths along which the nozzle plume can support breakdown. This leads to a recommendation that the higher flow rate on SPEAR-3 be 2 g/s of argon, equal to the CHARGE-2B flow rate. (2) In a laboratory chamber, conditions (pressure of ∼ 2 x 10 - 5 torr) favor breakdown of the positive (electron-collecting) sheath for SPEAR-3 geometry. Three-dimensional calculations illustrate the evolution of the space charge and potential structure during the breakdown process. These calculations demonstrate the ability to apply accepted phenomenology to real systems with three dimensional electrostatic potential fields, space charge fields, and neutral density fields, including magnetic field effects and real cross-section data

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 B_r and B_z 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 A_θ 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 B_z and A_θ 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.

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.

Quantal density-functional theory in the presence of a magnetic field

International Nuclear Information System (INIS)

Yang Tao; Pan Xiaoyin; Sahni, Viraht

2011-01-01

We generalize the quantal density-functional theory (QDFT) of electrons in the presence of an external electrostatic field E(r)=-∇v(r) to include an external magnetostatic field B(r)=∇xA(r), where (v(r),A(r)) are the respective scalar and vector potentials. The generalized QDFT, valid for nondegenerate ground and excited states, is the mapping from the interacting system of electrons to a model of noninteracting fermions with the same density ρ(r) and physical current density j(r), and from which the total energy can be obtained. The properties (ρ(r),j(r)) constitute the basic quantum-mechanical variables because, as proved previously, for a nondegenerate ground state they uniquely determine the potentials (v(r),A(r)). The mapping to the noninteracting system is arbitrary in that the model fermions may be either in their ground or excited state. The theory is explicated by application to a ground state of the exactly solvable (two-dimensional) Hooke's atom in a magnetic field, with the mapping being to a model system also in its ground state. The majority of properties of the model are obtained in closed analytical or semianalytical form. A comparison with the corresponding mapping from a ground state of the (three-dimensional) Hooke's atom in the absence of a magnetic field is also made.

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

Laboratory experiments on the magnetic field and neutral density limits on CIV interaction

International Nuclear Information System (INIS)

Axnaes, I.; Brenning, N.

1990-03-01

Laboratory experiments are reported which determine the magnetic field and neutral density limit for Critical Ionization Velocity (CIV) interaction in the impact configuration. A combination of microwave interferometry and spectroscopy has been used to measure how the electron energy distribution varies with the neutral density and the magnetic field strength. The efficiency of the CIV process is evaluated in terms of the efficiency factor η of energy transfer to the electron. This efficiency is studied as function of the ratio V A /V 0 between the Alfven velocity and the plasma stream velocity and the ratio ν i /ω gi between the ionization frequency and the ion gyro frequency. With other parameters kept constant, V A /V 0 is proportional to the square root of the magnetic field, while ν i /ω gi is proportional to the neutral density. We have found that these two dimensionless parameters are coupled in such a fashion that a stronger magnetic field can compensate for a lower neutral density. For our strongest magnetic field, corresponding to V A /V 0 = 4, CIV interaction is found to occur for a comparatively low value ν i /ω gi ∼ 0.1. For V A /V 0 = 1, we found a clear absence of CIV interaction even for ν i /ω gi approaching unity. (authors)

Relativistic hadrodynamics with field-strength dependent coupling of the scalar fields in Hartree and Hartree-Fock approximation

International Nuclear Information System (INIS)

Lindner, J.

1992-09-01

In this thesis in the framework of our model of the field-strength dependent coupling the properties of infinitely extended, homogeneous, static, spin- and isospin-saturated nuclear matter are studied. Thereby we use the Hartree-Mean-Field and the Hartree-Fock approximation, whereby the influence of the antiparticle states in the Fermi sea is neglected. In chapter 2 the Lagrangian density basing to our model is fixed. Starting from the Walecka model we modify in the Lagrangian density the Linear coupling of the scalar field to the scalar density as follows g S φanti ψψ→g S f(φ) anti ψψ. In chapter 3 we fix three different functions f(φ). For these three cases and for the Walecka model with f(φ)=φ nuclear-matter calculations are performed. In chapter 4 for the Hartree-Fock calculations, but also very especially regarding the molecular-dynamics calculations, the properties of the Dirac spinors in the plane-wave representation are intensively studied. (orig.)

Communication: A difference density picture for the self-consistent field ansatz

Energy Technology Data Exchange (ETDEWEB)

Parrish, Robert M.; Liu, Fang; Martínez, Todd J., E-mail: toddjmartinez@gmail.com [Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305 (United States); SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States)

2016-04-07

We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this “difference self-consistent field (dSCF)” picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TERACHEM SCF implementation.

Communication: A difference density picture for the self-consistent field ansatz

International Nuclear Information System (INIS)

Parrish, Robert M.; Liu, Fang; Martínez, Todd J.

2016-01-01

We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this “difference self-consistent field (dSCF)” picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TERACHEM SCF implementation.

Communication: A difference density picture for the self-consistent field ansatz

Science.gov (United States)

Parrish, Robert M.; Liu, Fang; Martínez, Todd J.

2016-04-01

We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this "difference self-consistent field (dSCF)" picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TeraChem SCF implementation.

Baryon acoustic signature in the clustering of density maxima

International Nuclear Information System (INIS)

Desjacques, Vincent

2008-01-01

We reexamine the two-point correlation of density maxima in Gaussian initial conditions. Spatial derivatives of the linear density correlation, which were ignored in the calculation of Bardeen et al.[Astrophys. J. 304, 15 (1986)], are included in our analysis. These functions exhibit large oscillations around the sound horizon scale for generic cold dark matter (CDM) power spectra. We derive the exact leading-order expression for the correlation of density peaks and demonstrate the contribution of those spatial derivatives. In particular, we show that these functions can modify significantly the baryon acoustic signature of density maxima relative to that of the linear density field. The effect depends upon the exact value of the peak height, the filter shape and size, and the small-scale behavior of the transfer function. In the ΛCDM cosmology, for maxima identified in the density field smoothed at mass scale M≅10 12 -10 14 M · /h and with linear threshold height ν=1.673/σ(M), the contrast of the baryon acoustic oscillations (BAO) can be a few tens of percent larger than in the linear matter correlation. Overall, the BAO is amplified for ν > or approx. 1 and damped for ν < or approx. l 1. Density maxima thus behave quite differently than linearly biased tracers of the density field, whose acoustic signature is a simple scaled version of the linear baryon acoustic oscillation. We also calculate the mean streaming of peak pairs in the quasilinear regime. We show that the leading-order 2-point correlation and pairwise velocity of density peaks are consistent with a nonlinear, local biasing relation involving gradients of the density field. Biasing will be an important issue in ascertaining how much of the enhancement of the BAO in the primeval correlation of density maxima propagates into the late-time clustering of galaxies.

Development of CHARMM-Compatible Force-Field Parameters for Cobalamin and Related Cofactors from Quantum Mechanical Calculations.

Science.gov (United States)

Pavlova, Anna; Parks, Jerry M; Gumbart, James C

2018-02-13

Corrinoid cofactors such as cobalamin are used by many enzymes and are essential for most living organisms. Therefore, there is broad interest in investigating cobalamin-protein interactions with molecular dynamics simulations. Previously developed parameters for cobalamins are based mainly on crystal structure data. Here, we report CHARMM-compatible force field parameters for several corrinoids developed from quantum mechanical calculations. We provide parameters for corrinoids in three oxidation states, Co 3+ , Co 2+ , and Co 1+ , and with various axial ligands. Lennard-Jones parameters for the cobalt center in the Co(II) and Co(I) states were optimized using a helium atom probe, and partial atomic charges were obtained with a combination of natural population analysis (NPA) and restrained electrostatic potential (RESP) fitting approaches. The Force Field Toolkit was used to optimize all bonded terms. The resulting parameters, determined solely from calculations of cobalamin alone or in water, were then validated by assessing their agreement with density functional theory geometries and by analyzing molecular dynamics simulation trajectories of several corrinoid proteins for which X-ray crystal structures are available. In each case, we obtained excellent agreement with the reference data. In comparison to previous CHARMM-compatible parameters for cobalamin, we observe a better agreement for the fold angle and lower RMSD in the cobalamin binding site. The approach described here is readily adaptable for developing CHARMM-compatible force-field parameters for other corrinoids or large biomolecules.

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.

Percentage depth dose calculation accuracy of model based algorithms in high energy photon small fields through heterogeneous media and comparison with plastic scintillator dosimetry.

Science.gov (United States)

Alagar, Ananda Giri Babu; Mani, Ganesh Kadirampatti; Karunakaran, Kaviarasu

2016-01-08

Small fields smaller than 4 × 4 cm2 are used in stereotactic and conformal treatments where heterogeneity is normally present. Since dose calculation accuracy in both small fields and heterogeneity often involves more discrepancy, algorithms used by treatment planning systems (TPS) should be evaluated for achieving better treatment results. This report aims at evaluating accuracy of four model-based algorithms, X-ray Voxel Monte Carlo (XVMC) from Monaco, Superposition (SP) from CMS-Xio, AcurosXB (AXB) and analytical anisotropic algorithm (AAA) from Eclipse are tested against the measurement. Measurements are done using Exradin W1 plastic scintillator in Solid Water phantom with heterogeneities like air, lung, bone, and aluminum, irradiated with 6 and 15 MV photons of square field size ranging from 1 to 4 cm2. Each heterogeneity is introduced individually at two different depths from depth-of-dose maximum (Dmax), one setup being nearer and another farther from the Dmax. The central axis percentage depth-dose (CADD) curve for each setup is measured separately and compared with the TPS algorithm calculated for the same setup. The percentage normalized root mean squared deviation (%NRMSD) is calculated, which represents the whole CADD curve's deviation against the measured. It is found that for air and lung heterogeneity, for both 6 and 15 MV, all algorithms show maximum deviation for field size 1 × 1 cm2 and gradually reduce when field size increases, except for AAA. For aluminum and bone, all algorithms' deviations are less for 15 MV irrespective of setup. In all heterogeneity setups, 1 × 1 cm2 field showed maximum deviation, except in 6MV bone setup. All algorithms in the study, irrespective of energy and field size, when any heterogeneity is nearer to Dmax, the dose deviation is higher compared to the same heterogeneity far from the Dmax. Also, all algorithms show maximum deviation in lower-density materials compared to high-density materials.

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...

Breast density quantification using magnetic resonance imaging (MRI) with bias field correction: a postmortem study.

Science.gov (United States)

Ding, Huanjun; Johnson, Travis; Lin, Muqing; Le, Huy Q; Ducote, Justin L; Su, Min-Ying; Molloi, Sabee

2013-12-01

Quantification of breast density based on three-dimensional breast MRI may provide useful information for the early detection of breast cancer. However, the field inhomogeneity can severely challenge the computerized image segmentation process. In this work, the effect of the bias field in breast density quantification has been investigated with a postmortem study. T1-weighted images of 20 pairs of postmortem breasts were acquired on a 1.5 T breast MRI scanner. Two computer-assisted algorithms were used to quantify the volumetric breast density. First, standard fuzzy c-means (FCM) clustering was used on raw images with the bias field present. Then, the coherent local intensity clustering (CLIC) method estimated and corrected the bias field during the iterative tissue segmentation process. Finally, FCM clustering was performed on the bias-field-corrected images produced by CLIC method. The left-right correlation for breasts in the same pair was studied for both segmentation algorithms to evaluate the precision of the tissue classification. Finally, the breast densities measured with the three methods were compared to the gold standard tissue compositions obtained from chemical analysis. The linear correlation coefficient, Pearson's r, was used to evaluate the two image segmentation algorithms and the effect of bias field. The CLIC method successfully corrected the intensity inhomogeneity induced by the bias field. In left-right comparisons, the CLIC method significantly improved the slope and the correlation coefficient of the linear fitting for the glandular volume estimation. The left-right breast density correlation was also increased from 0.93 to 0.98. When compared with the percent fibroglandular volume (%FGV) from chemical analysis, results after bias field correction from both the CLIC the FCM algorithms showed improved linear correlation. As a result, the Pearson's r increased from 0.86 to 0.92 with the bias field correction. The investigated CLIC method

Breast density quantification using magnetic resonance imaging (MRI) with bias field correction: A postmortem study

International Nuclear Information System (INIS)

Ding, Huanjun; Johnson, Travis; Lin, Muqing; Le, Huy Q.; Ducote, Justin L.; Su, Min-Ying; Molloi, Sabee

2013-01-01

Purpose: Quantification of breast density based on three-dimensional breast MRI may provide useful information for the early detection of breast cancer. However, the field inhomogeneity can severely challenge the computerized image segmentation process. In this work, the effect of the bias field in breast density quantification has been investigated with a postmortem study. Methods: T1-weighted images of 20 pairs of postmortem breasts were acquired on a 1.5 T breast MRI scanner. Two computer-assisted algorithms were used to quantify the volumetric breast density. First, standard fuzzy c-means (FCM) clustering was used on raw images with the bias field present. Then, the coherent local intensity clustering (CLIC) method estimated and corrected the bias field during the iterative tissue segmentation process. Finally, FCM clustering was performed on the bias-field-corrected images produced by CLIC method. The left–right correlation for breasts in the same pair was studied for both segmentation algorithms to evaluate the precision of the tissue classification. Finally, the breast densities measured with the three methods were compared to the gold standard tissue compositions obtained from chemical analysis. The linear correlation coefficient, Pearson'sr, was used to evaluate the two image segmentation algorithms and the effect of bias field. Results: The CLIC method successfully corrected the intensity inhomogeneity induced by the bias field. In left–right comparisons, the CLIC method significantly improved the slope and the correlation coefficient of the linear fitting for the glandular volume estimation. The left–right breast density correlation was also increased from 0.93 to 0.98. When compared with the percent fibroglandular volume (%FGV) from chemical analysis, results after bias field correction from both the CLIC the FCM algorithms showed improved linear correlation. As a result, the Pearson'sr increased from 0.86 to 0.92 with the bias field correction

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

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...

Density functional theory of nuclei

International Nuclear Information System (INIS)

Terasaki, Jun

2008-01-01

The density functional theory of nuclei has come to draw attention of scientists in the field of nuclear structure because the theory is expected to provide reliable numerical data in wide range on the nuclear chart. This article is organized to present an overview of the theory to the people engaged in the theory of other fields as well as those people in the nuclear physics experiments. At first, the outline of the density functional theory widely used in the electronic systems (condensed matter, atoms, and molecules) was described starting from the Kohn-Sham equation derived on the variational principle. Then the theory used in the field of nuclear physics was presented. Hartree-Fock and Hartree-Fock-Bogolyubov approximation by using Skyrme interaction was explained. Comparison of the results of calculations and experiments of binding energies and ground state mean square charge radii of some magic number nuclei were shown. The similarity and dissimilarity between the two streams were summarized. Finally the activities of the international project of Universal Nuclear Energy Density Functional (UNEDF) which was started recently lead by US scientist was reported. This project is programmed for five years. One of the applications of the project is the calculation of the neutron capture cross section of nuclei on the r-process, which is absolutely necessary for the nucleosynthesis research. (S. Funahashi)

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

Density limit and cross-field edge transport scaling in Alcator C-Mod

International Nuclear Information System (INIS)

LaBombard, B.; Greenwald, M.; Hughes, J.W.; Lipschultz, B.; Mossessian, D.; Terry, J.L.; Boivin, R.L.; Carreras, B.A.; Pitcher, C.S.; Zweben, S.J.

2003-01-01

Recent experiments in Alcator C-Mod have uncovered a direct link between the character and scaling of cross-field particle transport in the edge plasma and the density limit, n G . As n-bar e /n G is increased from low values to values approaching ∼1, an ordered progression in the cross-field edge transport physics occurs: first benign cross-field heat convection, then cross-field heat convection impacting the scrape-off layer (SOL) power loss channels and reducing the separatrix electron temperature, and finally 'bursty' transport (normally associated with the far SOL) invading into closed flux surface regions and carrying a convective power loss that impacts the power balance of the discharge. These observations suggest that SOL transport and its scaling with plasma conditions plays a key role in setting the empirically observed density limit scaling law. (author)

Molecular transport calculations with Wannier Functions

DEFF Research Database (Denmark)

Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel

2005-01-01

We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham scheme of density functional theory. We use an accurate plane...

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.

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

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

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

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

ADX: a high field, high power density, Advanced Divertor test eXperiment

Science.gov (United States)

Vieira, R.; Labombard, B.; Marmar, E.; Irby, J.; Shiraiwa, S.; Terry, J.; Wallace, G.; Whyte, D. G.; Wolfe, S.; Wukitch, S.; ADX Team

2014-10-01

The MIT PSFC and collaborators are proposing an advanced divertor experiment (ADX) - a tokamak specifically designed to address critical gaps in the world fusion research program on the pathway to FNSF/DEMO. This high field (6.5 tesla, 1.5 MA), high power density (P/S ~ 1.5 MW/m2) facility would utilize Alcator magnet technology to test innovative divertor concepts for next-step DT fusion devices (FNSF, DEMO) at reactor-level boundary plasma pressures and parallel heat flux densities while producing high performance core plasma conditions. The experimental platform would also test advanced lower hybrid current drive (LHCD) and ion-cyclotron range of frequency (ICRF) actuators and wave physics at the plasma densities and magnetic field strengths of a DEMO, with the unique ability to deploy launcher structures both on the low-magnetic-field side and the high-field side - a location where energetic plasma-material interactions can be controlled and wave physics is most favorable for efficient current drive, heating and flow drive. This innovative experiment would perform plasma science and technology R&D necessary to inform the conceptual development and accelerate the readiness-for-deployment of FNSF/DEMO - in a timely manner, on a cost-effective research platform. Supported by DE-FC02-99ER54512.

Study of lung density corrections in a clinical trial (RTOG 88-08)

International Nuclear Information System (INIS)

Orton, Colin G.; Chungbin, Suzanne; Klein, Eric E.; Gillin, Michael T.; Schultheiss, Timothy E.; Sause, William T.

1998-01-01

Purpose: To investigate the effect of lung density corrections on the dose delivered to lung cancer radiotherapy patients in a multi-institutional clinical trial, and to determine whether commonly available density-correction algorithms are sufficient to improve the accuracy and precision of dose calculation in the clinical trials setting. Methods and Materials: A benchmark problem was designed (and a corresponding phantom fabricated) to test density-correction algorithms under standard conditions for photon beams ranging from 60 Co to 24 MV. Point doses and isodose distributions submitted for a Phase III trial in regionally advanced, unresectable non-small-cell lung cancer (Radiation Therapy Oncology Group 88-08) were calculated with and without density correction. Tumor doses were analyzed for 322 patients and 1236 separate fields. Results: For the benchmark problem studied here, the overall correction factor for a four-field treatment varied significantly with energy, ranging from 1.14 ( 60 Co) to 1.05 (24 MV) for measured doses, or 1.17 ( 60 Co) to 1.05 (24 MV) for doses calculated by conventional density-correction algorithms. For the patient data, overall correction factors (calculated) ranged from 0.95 to 1.28, with a mean of 1.05 and distributional standard deviation of 0.05. The largest corrections were for lateral fields, with a mean correction factor of 1.11 and standard deviation of 0.08. Conclusions: Lung inhomogeneities can lead to significant variations in delivered dose between patients treated in a clinical trial. Existing density-correction algorithms are accurate enough to significantly reduce these variations

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

Research and Evaluation of the Energy Flux Density of the Mobile Phone Electromagnetic Field

Directory of Open Access Journals (Sweden)

Pranas Baltrėnas

2012-12-01

Full Text Available The article analyses variations in the energy flux density of the electromagnetic field of 10 mobile phones depending on distance. The studies have been conducted using three modes: sending a text message, receiving a text message and connecting a mobile phone to the Internet. When text messages are received or sent from a mobile phone, the values of the energy flux density of the mobile phone electromagnetic field exceed the safe allowable limit and make 10 μW / cm². A distance of 10, 20 and 30 cm from a mobile phone is effective protection against the energy flux density of the electromagnetic field when writing texts, receiving messages or connecting to the mobile Internet.Article in Lithuanian

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)

Density fluctuations in extended inflation

International Nuclear Information System (INIS)

Guth, A.H.; Jain, B.

1992-01-01

We estimate the density perturbation spectrum δρ/ρ in the extended inflationary model, in which the scalar curvature is coupled to a Brans-Dicke field. Through a conformal transformation and a redefinition of the Brans-Dicke field, the action of the theory is cast into a form with no coupling to the scalar curvature and a canonical kinetic term for the redefined field. Following Kolb, Salopek, and Turner, we calculate δρ/ρ using the transformed action and the standard recipe developed for conventional inflation. This recipe is expected to give a valid order-of-magnitude estimate, but a precise calculation would require a more careful treatment of several aspects of the problem. The spectrum behaves as a positive power of the wavelength, a feature that might be useful in building models to account for the observed large-scale structure of the universe. Our result for the overall amplitude of density perturbations differs slightly from that of the previous authors, and the reasons for these differences are discussed. We also point out that the conformal transformation method can be applied to a wider class of generalized gravity theories

STRAIGHTENING THE DENSITY-DISPLACEMENT RELATION WITH A LOGARITHMIC TRANSFORM

International Nuclear Information System (INIS)

Falck, Bridget L.; Neyrinck, Mark C.; Aragon-Calvo, Miguel A.; Lavaux, Guilhem; Szalay, Alexander S.

2012-01-01

We investigate the use of a logarithmic density variable in estimating the Lagrangian displacement field motivated by the success of a logarithmic transformation in restoring information to the matter power spectrum. The logarithmic relation is an extension of the linear relation, motivated by the continuity equation, in which the density field is assumed to be proportional to the divergence of the displacement field; we compare the linear and logarithmic relations by measuring both of these fields directly in a cosmological N-body simulation. The relative success of the logarithmic and linear relations depends on the scale at which the density field is smoothed. Thus we explore several ways of measuring the density field, including Cloud-In-Cell smoothing, adaptive smoothing, and the (scale-independent) Delaunay tessellation, and we use both a Fourier-space and a geometrical tessellation approach to measuring the divergence. We find that the relation between the divergence of the displacement field and the density is significantly tighter and straighter with a logarithmic density variable, especially at low redshifts and for very small (∼2 h –1 Mpc) smoothing scales. We find that the grid-based methods are more reliable than the tessellation-based method of calculating both the density and the divergence fields, though in both cases the logarithmic relation works better in the appropriate regime, which corresponds to nonlinear scales for the grid-based methods and low densities for the tessellation-based method.

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.

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

The shell effects in s-wave neutron resonance level densities ρ according to combinatorial calculations and on the basis of the semi-classical approach

International Nuclear Information System (INIS)

Kaczmarczyk, Maria

2005-01-01

The results of calculations of level densities ρ, in the vicinity of the neutron binding energy S n , are presented. These results were obtained using the Boehning combinatorial method for the calculation of particle-hole state densities dependent on the number of decompositions of the nucleus excitation energy to energies of independent fermions. The calculation was based on the semi-classical model description in the computation of particle-hole state densities and then of the level densities ρ, and takes into account the existence of energy gaps Δ, located near the Fermi level, in a single particle level scheme. This procedure considerably improved and extended the Boehning calculation method. The results, which were obtained in this way for ρ, for 220 nuclei, reproduce the regularities observed in the experimental values of ρ, which are dependent on the neutron number N, and they agree with the experimental data within two orders of magnitude. In addition, the neutron resonance densities ρ were calculated on the basis of the particle-hole state densities obtained using the analytical formula from Boehning's paper. To make the calculations possible, the values of 'complexity' k, as given in the semi-classical model, and the spin factors R(J), according to the paper by Ryckbosch, were used

Charge-density depinning at metal contacts of graphene field-effect transistors

OpenAIRE

Nouchi, Ryo; Tanigaki, Katsumi

2010-01-01

An anomalous distortion is often observed in the transfer characteristics of graphene field-effect transistors. We fabricate graphene transistors with ferromagnetic metal electrodes, which reproducibly display distorted transfer characteristics, and show that the distortion is caused by metal-graphene contacts with no charge-density pinning effect. The pinning effect, where the gate voltage cannot tune the charge density of graphene at the metal electrodes, has been experimentally observed; h...

In-situ electric field and current density in Japanese male and female models for uniform magnetic field exposures

International Nuclear Information System (INIS)

Hirata, A.; Wake, K.; Watanabe, S.; Taki, M.

2009-01-01

The present study quantified the in situ electric field and induced current density in anatomically based numeric Japanese male and female models for exposure to extremely low-frequency magnetic fields. A quasi-static FDTD method was applied to analyse this problem. The computational results obtained herein reveal that the 99. percentile value of the in situ electric field in the nerve tissue and the current density averaged over an area of 1 cm 2 of the nerve tissue (excluding non-nerve tissues in the averaging region) in the female models were less than 35 and 25%, respectively. These induced quantities in the Japanese models were smaller than those for European models reported in a previous study, which is mainly due to the difference in cross-sectional area of the body. (authors)

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%.

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...

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.

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

Density scaling on n  =  1 error field penetration in ohmically heated discharges in EAST

Science.gov (United States)

Wang, Hui-Hui; Sun, You-Wen; Shi, Tong-Hui; Zang, Qing; Liu, Yue-Qiang; Yang, Xu; Gu, Shuai; He, Kai-Yang; Gu, Xiang; Qian, Jin-Ping; Shen, Biao; Luo, Zheng-Ping; Chu, Nan; Jia, Man-Ni; Sheng, Zhi-Cai; Liu, Hai-Qing; Gong, Xian-Zu; Wan, Bao-Nian; Contributors, EAST

2018-05-01

Density scaling of error field penetration in EAST is investigated with different n  =  1 magnetic perturbation coil configurations in ohmically heated discharges. The density scalings of error field penetration thresholds under two magnetic perturbation spectra are br\\propto n_e0.5 and br\\propto n_e0.6 , where b r is the error field and n e is the line averaged electron density. One difficulty in understanding the density scaling is that key parameters other than density in determining the field penetration process may also be changed when the plasma density changes. Therefore, they should be determined from experiments. The estimated theoretical analysis (br\\propto n_e0.54 in lower density region and br\\propto n_e0.40 in higher density region), using the density dependence of viscosity diffusion time, electron temperature and mode frequency measured from the experiments, is consistent with the observed scaling. One of the key points to reproduce the observed scaling in EAST is that the viscosity diffusion time estimated from energy confinement time is almost constant. It means that the plasma confinement lies in saturation ohmic confinement regime rather than the linear Neo-Alcator regime causing weak density dependence in the previous theoretical studies.

Peak Fields of Nb$_{3}$Sn Superconducting Undulators and a Scaling Law

CERN Document Server

Kim, S H

2005-01-01

The peak fields on the beam axis and the maximum fields in the conductor of Nb$_{3}$Sn superconducting undulators (SCUs) were calculated for an undulator period length of 16 mm. Using a simple scaling law for SCUs [1], the peak fields, as well as the conductor maximum fields and the current densities, were calculated for a period range of 8 to 32 mm. The critical current densities of commercially available Nb$_{3}$Sn superconducting strands were used for the calculations. The achievable peak fields are limited mainly by the flux-jump instabilities at low fields. The possible or feasible peak field will also be compared with that achieved in prototype development of SCUs.

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.

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.

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.

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.

Amount of gauge transformations in neutral-vector field theory. [Renormalization, free Lagrangian density

Energy Technology Data Exchange (ETDEWEB)

Kubo, R; Yokoyama, K

1974-11-01

The purpose of this work is to study the structure of c-number gauge transformation in connection with renormalization problem. In the wide theory of neutral vector fields, there is the gauge structure described essentially by free Lagrangian density. The c-number gauge transformation makes the Lagrangian invariant correspondingly to the usual case of quantum electrodynamics. The c-number transformation can be used to derive relationships among all relevant renormalization constants in the case of interacting fields. In the presence of interaction, total Lagrangian density L is written as L=L/sub 0/+L/sub 1/+L/sub 2/, where L/sub 1/ is given from matter-field Lagrangian density, and L/sub 2/ denotes necessary additional counter terms. In order to conserve the gauge structure, the form of L is invariant under the gauge transformation. Since L matter is self-adjoining, L/sub 1/ remains invariant by itself under the transformation. The form of L/sub 2/ is finally given from the observation that L/sub 3/ cannot contain wave-function renormalization constants. Since L/sub 2/ is invariant under q-number gauge transformation, this transformation in unrenormalized form makes the present L form-invariant. Therefore, together with the above results, auxiliary fields produce the q-number gauge transformation for renormalized fields.

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.

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

Ab initio, mean field theory and series expansions calculations study of electronic and magnetic properties of antiferromagnetic MnSe alloys

Energy Technology Data Exchange (ETDEWEB)

Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, BP. 63, 46000 Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Mounkachi, O.; El Moussaoui, H. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

2014-06-01

Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the MnSe lattice. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Mn lattices. Magnetic moments considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the spin −4.28 nearest-neighbor Ising model on face centered cubic (fcc) and lattices is thoroughly analyzed by means of a power series coherent anomaly method (CAM). The exchange interaction between the magnetic atoms and the Néel temperature are deduced using the mean filed and HTSEs theories. - Highlights: • Ab initio calculations are used to investigate both electronic and magnetic properties of the MnSe alloys. • Obtained data from ab initio calculations are used as input for the HTSEs. • The Néel temperature is obtained for MnSe alloys.

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

Surface flux density distribution characteristics of bulk high-Tc superconductor in external magnetic field

International Nuclear Information System (INIS)

Torii, S.; Yuasa, K.

2004-01-01

Various magnetic levitation systems using oxide superconductors are developed as strong pinning forces are obtained in melt-processed bulk. However, the trapped flux of superconductor is moved by flux creep and fluctuating magnetic field. Therefore, to examine the internal condition of superconductor, the authors measure the dynamic surface flux density distribution of YBCO bulk. Flux density measurement system has a structure with the air-core coil and the Hall sensors. Ten Hall sensors are arranged in series. The YBCO bulk, which has 25 mm diameter and 13 mm thickness, is field cooled by liquid nitrogen. After that, magnetic field is changed by the air-core coil. This paper describes about the measured results of flux density distribution of YBCO bulk in the various frequencies of air-core coils currents

Surface flux density distribution characteristics of bulk high- Tc superconductor in external magnetic field

Science.gov (United States)

Torii, S.; Yuasa, K.

2004-10-01

Various magnetic levitation systems using oxide superconductors are developed as strong pinning forces are obtained in melt-processed bulk. However, the trapped flux of superconductor is moved by flux creep and fluctuating magnetic field. Therefore, to examine the internal condition of superconductor, the authors measure the dynamic surface flux density distribution of YBCO bulk. Flux density measurement system has a structure with the air-core coil and the Hall sensors. Ten Hall sensors are arranged in series. The YBCO bulk, which has 25 mm diameter and 13 mm thickness, is field cooled by liquid nitrogen. After that, magnetic field is changed by the air-core coil. This paper describes about the measured results of flux density distribution of YBCO bulk in the various frequencies of air-core coils currents.

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*

On the Distribution of Ion Density Depletion Along Magnetic Field Lines as Deduced Using C-NOFS

Science.gov (United States)

Dao, E.; Kelley, M. C.; Hysell, D. L.; Retterer, J. M.; Su, Y.-J.; Pfaff, Robert F.; Roddy, P. A.; Ballenthin, J. O.

2012-01-01

To investigate ion density depletion along magnetic field lines, we compare in situ-measured ion density fluctuations as seen from C/NOFS and compare them to the field-line-integrated depletion of the whole bubble as inferred from electric field measurements. Results show that, within C/NOFS' range, local measurement of the normalized density depletion, (Delta)n/n(sub 0), near the apex may be far less than at other points on the same field line. We argue that the distribution of (Delta)n/n(sub 0) is a weighted distribution concentrated at latitudes of the Appleton anomalies and becomes more heavily weighted the closer the field-aligned bubble rises to the peak of the anomalies. A three-dimensional simulation of an ionospheric bubble verifies our arguments.

Magnetic field effects on the vestibular system: calculation of the pressure on the cupula due to ionic current-induced Lorentz force

International Nuclear Information System (INIS)

Antunes, A; Glover, P M; Li, Y; Mian, O S; Day, B L

2012-01-01

Large static magnetic fields may be employed in magnetic resonance imaging (MRI). At high magnetic field strengths (usually from about 3 T and above) it is possible for humans to perceive a number of effects. One such effect is mild vertigo. Recently, Roberts et al (2011 Current Biology 21 1635–40) proposed a Lorentz-force mechanism resulting from the ionic currents occurring naturally in the endolymph of the vestibular system. In the present work a more detailed calculation of the forces and resulting pressures in the vestibular system is carried out using a numerical model. Firstly, realistic 3D finite element conductivity and fluid maps of the utricle and a single semi-circular canal containing the current sources (dark cells) and sinks (hair cells) of the utricle and ampulla were constructed. Secondly, the electrical current densities in the fluid are calculated. Thirdly, the developed Lorentz force is used directly in the Navier–Stokes equation and the trans-cupular pressure is computed. Since the driving force field is relatively large in comparison with the advective acceleration, we demonstrate that it is possible to perform an approximation in the Navier–Stokes equations that reduces the problem to solving a simpler Poisson equation. This simplification allows rapid and easy calculation for many different directions of applied magnetic field. At 7 T a maximum cupula pressure difference of 1.6 mPa was calculated for the combined ampullar (0.7 µA) and utricular (3.31 µA) distributed current sources, assuming a hair-cell resting current of 100 pA per unit. These pressure values are up to an order of magnitude lower than those proposed by Roberts et al using a simplistic model and calculation, and are in good agreement with the estimated pressure values for nystagmus velocities in caloric experiments. This modeling work supports the hypothesis that the Lorentz force mechanism is a significant contributor to the perception of magnetic field induced

Influence of an axial magnetic field on the density profile of capillary plasma channels

CERN Document Server

Ivanov, V V; Toma, E S; Bijkerk, F

2003-01-01

A narrow capillary plasma channel, with a sizeable depletion of the electron density on the channel axis, has been proposed to guide a laser pulse over a length of several to several tens of centimetres. We discuss the possibility to significantly improve the wave-guiding properties of such a channel by applying an axial magnetic field. Our analytical and numerical studies show that a pulsed axial magnetic field of 10 T in a hydrogen capillary plasma at a pressure of 50 Torr will reduce the on-axis plasma density by a factor of three, and the full width at half maximum of the density profile by a factor of two. The resulting parabolic plasma density profile is expected to be more efficient in guiding laser pulses.

Calculation of population doses with RADTRAN for route segments that have an unpopulated near-field region

International Nuclear Information System (INIS)

Kanipe, F.L.; Neuhauser, S.; Sprung, J.L.

1998-03-01

The RADTRAN code (Neuhauser and Kanipe, 1994) models the radiological consequences of the transportation of radioactive materials, both the exposures that will occur if the transport occurs without incident, and the exposures that may occur should the transport vehicle be involved in an accident while en route. Because accidents might occur at any point along a transportation route, RADTRAN divides the route into segments (links) and uses a uniform population density and constant meteorological conditions (wind speed and atmospheric stability) to represent the population and weather characteristics of each route segment. A way to perform RADTRAN calculations, that allows an unpopulated near-field region along a transportation link to be approximately modeled, is described, validated, and then illustratively applied to a coastal sailing route

Plasma rotation and radial electric field with a density ramp in an ohmically heated tokamak

International Nuclear Information System (INIS)

Duval, B.P.; Joye, B.; Marchal, B.

1991-10-01

Measurements of toroidal and poloidal rotation of the TCA plasma with Alfven Wave Heating and different levels of gas feed are reported. The temporal evolution of the rotation was inferred from intrinsic spectral lines of CV, CIII and, using injected helium gas, from HeII. The light collection optics and line intensity permitted the evolution of the plasma rotation to be measured with a time resolution of 2ms. The rotation velocities were used to deduce the radial electric field. With Alfven heating there was no observable change of this electric field that could have been responsible for the density rise which is characteristic of the RF experiments on TCA. The behaviour of the plasma rotation with different plasma density ramp rates was investigated. The toroidal rotation was observed to decrease with increasing plasma density. The poloidal rotation was observed to follow the value of the plasma density. With hard gas puffing, changes in the deduced radial electric field were found to coincide with changes in the peaking of the plasma density profile. Finally, with frozen pellet injection, the expected increase in the radial electric field due to the increased plasma density was not observed, which may explain the poorer confinement of the injected particles. Even in an ohmically heated tokamak, the measurement of the plasma rotation and the radial electric field are shown to be strongly related to the confinement. A thorough statistical analysis of the systematic errors is presented and a new and significant source of uncertainty in the experimental technique is identified. (author) 18 figs., 18 refs

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

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.

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

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

Stress-free states of continuum dislocation fields : Rotations, grain boundaries, and the Nye dislocation density tensor

NARCIS (Netherlands)

Limkumnerd, Surachate; Sethna, James P.

We derive general relations between grain boundaries, rotational deformations, and stress-free states for the mesoscale continuum Nye dislocation density tensor. Dislocations generally are associated with long-range stress fields. We provide the general form for dislocation density fields whose

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

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.

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)

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

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.

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

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

Space-charge calculation for bunched beams with 3-D ellipsoidal symmetry

International Nuclear Information System (INIS)

Garnett, R.W.; Wangler, T.P.

1991-01-01

A method for calculating 3-D space-charge forces has been developed that is suitable for bunched beams of either ions or relativistic electrons. The method is based on the analytic relations between charge-density and electric fields for a distribution with 3-D ellipsoidal symmetry in real space. At each step we use a Fourier-series representation for the smooth particle-density function obtained from the distribution of the macroparticles being tracked through the elements of the system. The resulting smooth electric fields reduce the problem of noise from artificial collisions, associated with small numbers of interacting macroparticles. Example calculations will be shown for comparison with other methods. 4 refs., 2 figs., 1 tab

Analytic cubic and quartic force fields using density-functional theory

Energy Technology Data Exchange (ETDEWEB)

Ringholm, Magnus; Gao, Bin; Thorvaldsen, Andreas J.; Ruud, Kenneth [Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromsø—The Arctic University of Norway, 9037 Tromsø (Norway); Jonsson, Dan [Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Tromsø—The Arctic University of Norway, 9037 Tromsø (Norway); High Performance Computing Group, 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 and PDC Center for High Performance Computing, Royal Institute of Technology, S-10044 Stockholm (Sweden); Ekström, Ulf; Helgaker, Trygve [Center for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, 0315 Oslo (Norway)

2014-01-21

We present the first analytic implementation of cubic and quartic force constants at the level of Kohn–Sham density-functional theory. The implementation is based on an open-ended formalism for the evaluation of energy derivatives in an atomic-orbital basis. The implementation relies on the availability of open-ended codes for evaluation of one- and two-electron integrals differentiated with respect to nuclear displacements as well as automatic differentiation of the exchange–correlation kernels. We use generalized second-order vibrational perturbation theory to calculate the fundamental frequencies of methane, ethane, benzene, and aniline, comparing B3LYP, BLYP, and Hartree–Fock results. The Hartree–Fock anharmonic corrections agree well with the B3LYP corrections when calculated at the B3LYP geometry and from B3LYP normal coordinates, suggesting that the inclusion of electron correlation is not essential for the reliable calculation of cubic and quartic force constants.

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.

Environment-dependent crystal-field tight-binding based on density-functional theory

International Nuclear Information System (INIS)

Urban, Alexander

2012-01-01

Electronic structure calculations based on Kohn-Sham density-functional theory (DFT) allow the accurate prediction of chemical bonding and materials properties. Due to the high computational demand DFT calculations are, however, restricted to structures containing at most several hundreds of atoms, i.e., to length scales of a few nanometers. Though, many processes of technological relevance, for example in the field of nanoelectronics, are governed by phenomena that occur on a slightly larger length scale of up to 100 nanometers, which corresponds to tens of thousands of atoms. The semiempirical Slater-Koster tight-binding (TB) method makes it feasible to calculate the electronic structure of such large systems. In contrast to first-principles-based DFT, which is universally applicable to almost all chemical species, the TB method is based on parametrized models that are usually specialized for a particular application or for one certain class of compounds. Usually the model parameters (Slater-Koster tables) are empirically adjusted to reproduce either experimental reference data (e.g., geometries, elastic constants) or data from first-principles methods such as DFT. The construction of a new TB model is therefore connected with a considerable effort that is often contrasted by a low transferability of the parametrization. In this thesis we develop a systematic methodology for the derivation of accurate and transferable TB models from DFT calculations. Our procedure exploits the formal relationship between the two methods, according to which the TB total energy can be understood as a direct approximation of the Kohn--Sham energy functional. The concept of our method is different to previous approaches such as the DFTB method, since it allows to extract TB parameters from converged DFT wave functions and Hamiltonians of arbitrary reference structures. In the following the different subjects of this thesis are briefly summarized. We introduce a new technique for the

Refitting density dependent relativistic model parameters including Center-of-Mass corrections

International Nuclear Information System (INIS)

Avancini, Sidney S.; Marinelli, Jose R.; Carlson, Brett Vern

2011-01-01

Full text: Relativistic mean field models have become a standard approach for precise nuclear structure calculations. After the seminal work of Serot and Walecka, which introduced a model Lagrangian density where the nucleons interact through the exchange of scalar and vector mesons, several models were obtained through its generalization, including other meson degrees of freedom, non-linear meson interactions, meson-meson interactions, etc. More recently density dependent coupling constants were incorporated into the Walecka-like models, which are then extensively used. In particular, for these models a connection with the density functional theory can be established. Due to the inherent difficulties presented by field theoretical models, only the mean field approximation is used for the solution of these models. In order to calculate finite nuclei properties in the mean field approximation, a reference set has to be fixed and therefore the translational symmetry is violated. It is well known that in such case spurious effects due to the center-of-mass (COM) motion are present, which are more pronounced for light nuclei. In a previous work we have proposed a technique based on the Pierls-Yoccoz projection operator applied to the mean-field relativistic solution, in order to project out spurious COM contributions. In this work we obtain a new fitting for the density dependent parameters of a density dependent hadronic model, taking into account the COM corrections. Our fitting is obtained taking into account the charge radii and binding energies for He 4 , O 16 , Ca 40 , Ca 48 , Ni 56 , Ni 68 , Sn 100 , Sn 132 and Pb 208 . We show that the nuclear observables calculated using our fit are of a quality comparable to others that can be found in the literature, with the advantage that now a translational invariant many-body wave function is at our disposal. (author)

Pressure algorithm for elliptic flow calculations with the PDF method

Science.gov (United States)

Anand, M. S.; Pope, S. B.; Mongia, H. C.

1991-01-01

An algorithm to determine the mean pressure field for elliptic flow calculations with the probability density function (PDF) method is developed and applied. The PDF method is a most promising approach for the computation of turbulent reacting flows. Previous computations of elliptic flows with the method were in conjunction with conventional finite volume based calculations that provided the mean pressure field. The algorithm developed and described here permits the mean pressure field to be determined within the PDF calculations. The PDF method incorporating the pressure algorithm is applied to the flow past a backward-facing step. The results are in good agreement with data for the reattachment length, mean velocities, and turbulence quantities including triple correlations.

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

A new method for calculating gas saturation of low-resistivity shale gas reservoirs

Directory of Open Access Journals (Sweden)

Jinyan Zhang

2017-09-01

Full Text Available The Jiaoshiba shale gas field is located in the Fuling area of the Sichuan Basin, with the Upper Ordovician Wufeng–Lower Silurian Longmaxi Fm as the pay zone. At the bottom of the pay zone, a high-quality shale gas reservoir about 20 m thick is generally developed with high organic contents and gas abundance, but its resistivity is relatively low. Accordingly, the gas saturation calculated by formulas (e.g. Archie using electric logging data is often much lower than the experiment-derived value. In this paper, a new method was presented for calculating gas saturation more accurately based on non-electric logging data. Firstly, the causes for the low resistivity of shale gas reservoirs in this area were analyzed. Then, the limitation of traditional methods for calculating gas saturation based on electric logging data was diagnosed, and the feasibility of the neutron–density porosity overlay method was illustrated. According to the response characteristics of neutron, density and other porosity logging in shale gas reservoirs, a model for calculating gas saturation of shale gas was established by core experimental calibration based on the density logging value, the density porosity and the difference between density porosity and neutron porosity, by means of multiple methods (e.g. the dual-porosity overlay method by optimizing the best overlay coefficient. This new method avoids the effect of low resistivity, and thus can provide normal calculated gas saturation of high-quality shale gas reservoirs. It works well in practical application. This new method provides a technical support for the calculation of shale gas reserves in this area. Keywords: Shale gas, Gas saturation, Low resistivity, Non-electric logging, Volume density, Compensated neutron, Overlay method, Reserves calculation, Sichuan Basin, Jiaoshiba shale gas field

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.

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

Hot-electron-mediated desorption rates calculated from excited-state potential energy surfaces

DEFF Research Database (Denmark)

Olsen, Thomas; Gavnholt, Jeppe; Schiøtz, Jakob

2009-01-01

We present a model for desorption induced by (multiple) electronic transitions [DIET (DIMET)] based on potential energy surfaces calculated with the delta self-consistent field extension of density-functional theory. We calculate potential energy surfaces of CO and NO molecules adsorbed on variou...

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)

Third-order transfer matrices calculated for an electrostatic toroidal sector condenser including fringing-field effects

CERN Document Server

Mordik, S N

2002-01-01

The third-order transfer matrices are calculated for an electrostatic toroidal sector condenser using a rigorously conserved matrix method that implies the conservation of the beam phase volume at each step in the calculations. The transfer matrices (matrizants) obtained, include the fringing-field effect due to the stray fields. In the case of a rectangular distribution of the field components along the optical axis, the analytical expressions for all aberration coefficients, including the dispersion ones, are derived accurate to the third-order terms. In simulations of real fields with the stray field width other than zero, a smooth distribution of the field components is used for which similar aberration coefficients were calculated by means of the conserved numerical method . It has been found that for a smooth model, as the stray field width tends to zero, the aberration coefficients approach the corresponding aberration values in the rectangular model.

Third-order transfer matrices calculated for an electrostatic toroidal sector condenser including fringing-field effects

International Nuclear Information System (INIS)

Mordik, S.N.; Ponomarev, A.G.

2002-01-01

The third-order transfer matrices are calculated for an electrostatic toroidal sector condenser using a rigorously conserved matrix method that implies the conservation of the beam phase volume at each step in the calculations. The transfer matrices (matrizants) obtained, include the fringing-field effect due to the stray fields. In the case of a rectangular distribution of the field components along the optical axis, the analytical expressions for all aberration coefficients, including the dispersion ones, are derived accurate to the third-order terms. In simulations of real fields with the stray field width other than zero, a smooth distribution of the field components is used for which similar aberration coefficients were calculated by means of the conserved numerical method . It has been found that for a smooth model, as the stray field width tends to zero, the aberration coefficients approach the corresponding aberration values in the rectangular model

Dose Calculation Accuracy of the Monte Carlo Algorithm for CyberKnife Compared with Other Commercially Available Dose Calculation Algorithms

International Nuclear Information System (INIS)

Sharma, Subhash; Ott, Joseph; Williams, Jamone; Dickow, Danny

2011-01-01

Monte Carlo dose calculation algorithms have the potential for greater accuracy than traditional model-based algorithms. This enhanced accuracy is particularly evident in regions of lateral scatter disequilibrium, which can develop during treatments incorporating small field sizes and low-density tissue. A heterogeneous slab phantom was used to evaluate the accuracy of several commercially available dose calculation algorithms, including Monte Carlo dose calculation for CyberKnife, Analytical Anisotropic Algorithm and Pencil Beam convolution for the Eclipse planning system, and convolution-superposition for the Xio planning system. The phantom accommodated slabs of varying density; comparisons between planned and measured dose distributions were accomplished with radiochromic film. The Monte Carlo algorithm provided the most accurate comparison between planned and measured dose distributions. In each phantom irradiation, the Monte Carlo predictions resulted in gamma analysis comparisons >97%, using acceptance criteria of 3% dose and 3-mm distance to agreement. In general, the gamma analysis comparisons for the other algorithms were <95%. The Monte Carlo dose calculation algorithm for CyberKnife provides more accurate dose distribution calculations in regions of lateral electron disequilibrium than commercially available model-based algorithms. This is primarily because of the ability of Monte Carlo algorithms to implicitly account for tissue heterogeneities, density scaling functions; and/or effective depth correction factors are not required.