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Sample records for fast multipole method-based

  1. On Using a Fast Multipole Method-based Poisson Solver in anApproximate Projection Method

    SciTech Connect

    Williams, Sarah A.; Almgren, Ann S.; Puckett, E. Gerry

    2006-03-28

    Approximate projection methods are useful computational tools for solving the equations of time-dependent incompressible flow.Inthis report we will present a new discretization of the approximate projection in an approximate projection method. The discretizations of divergence and gradient will be identical to those in existing approximate projection methodology using cell-centered values of pressure; however, we will replace inversion of the five-point cell-centered discretization of the Laplacian operator by a Fast Multipole Method-based Poisson Solver (FMM-PS).We will show that the FMM-PS solver can be an accurate and robust component of an approximation projection method for constant density, inviscid, incompressible flow problems. Computational examples exhibiting second-order accuracy for smooth problems will be shown. The FMM-PS solver will be found to be more robust than inversion of the standard five-point cell-centered discretization of the Laplacian for certain time-dependent problems that challenge the robustness of the approximate projection methodology.

  2. Generalized fast multipole method

    NASA Astrophysics Data System (ADS)

    Létourneau, Pierre-David; Cecka, Cristopher; Darve, Eric

    2010-06-01

    The fast multipole method (FMM) is a technique allowing the fast calculation of long-range interactions between N points in O(N) or O(N ln N) steps with some prescribed error tolerance. The FMM has found many applications in the field of integral equations and boundary element methods, in particular by accelerating the solution of dense linear systems arising from such formulations. Original FMMs required analytical expansions of the kernel, for example using spherical harmonics or Taylor expansions. In recent years, the range of applicability and the ease of use of FMMs has been extended by the introduction of black box [1] or kernel independent techniques [2]. In these approaches, the user only provides a subroutine to numerically calculate the interaction kernel. This allows changing the definition of the kernel with minimal change to the computer program. In this talk we will present a novel kernel independent FMM, which leads to diagonal multipole-to-local operators. This results in a significant reduction in the computational cost [1], in particular when high accuracy is needed. The approach is based on Cauchy's integral formula and the Laplace transform. We will present a numerical analysis of the convergence, methods to choose the parameters in the FMM given some tolerance, and the steps required to build a multilevel scheme from the single level formulation. Numerical results are given for benchmark calculations to demonstrate the accuracy as a function of the number of multipole coefficients, and the computational cost of the different steps in the method.

  3. An overview of fast multipole methods

    SciTech Connect

    Strickland, J.H.; Baty, R.S.

    1995-11-01

    A number of physics problems may be cast in terms of Hilbert-Schmidt integral equations. In many cases, the integrals tend to be zero over a large portion of the domain of interest. All of the information is contained in compact regions of the domain which renders their use very attractive from the standpoint of efficient numerical computation. Discrete representation of these integrals leads to a system of N elements which have pair-wise interactions with one another. A direct solution technique requires computational effort which is O(N{sup 2}). Fast multipole methods (FMM) have been widely used in recent years to obtain solutions to these problems requiring a computational effort of only O(Nln N) or O(N). In this paper we present an overview of several variations of the fast multipole method along with examples of its use in solving a variety of physical problems.

  4. Dynamic Adaptive Runtime Systems for Advanced Multipole Method-based Science Achievement

    NASA Astrophysics Data System (ADS)

    Debuhr, Jackson; Anderson, Matthew; Sterling, Thomas; Zhang, Bo

    2015-04-01

    Multipole methods are a key computational kernel for a large class of scientific applications spanning multiple disciplines. Yet many of these applications are strong scaling constrained when using conventional programming practices. Hardware parallelism continues to grow, emphasizing medium and fine-grained thread parallelism rather than the coarse-grained process parallelism favored by conventional programming practices. Emerging, dynamic task management execution models can go beyond these conventional practices to significantly improve both efficiency and scalability for algorithms like multipole methods which exhibit irregular and time-varying execution properties. We present a new scientific library, DASHMM, built on the ParalleX HPX-5 runtime system, which explores the use of dynamic adaptive runtime techniques to improve scalability and efficiency for multipole-method based scientific computing. DASHMM allows application scientists to rapidly create custom, scalable, and efficient multipole methods, especially targeting the Fast Multipole Method and the Barnes-Hut N-body algorithm. After a discussion of the system and its goals, some application examples will be presented.

  5. Hierarchical Fast Multipole Simulation of Magnetic Colloids

    NASA Astrophysics Data System (ADS)

    Günal, Yüksel; Visscher, Pieter

    1997-03-01

    We have extended the well-known "fast multipole"footnote L. F. Greengard and V. Rokhlin, J. Comp. Phys. 73 p. 325, 1987. methods for molecular-dynamics simulation of large systems of point charges to continuum systems, such as magnetic films or particulate suspensions. (These methods reduce the computational labor from O(N^2) to O(N log N) or O(N), the number of particles). We apply the method to the particular case of a colloidal dispersion of magnetized cylindrical particles. Our method is fully hierarchical, both upward and downward from the particle size scale. The force on each particle is calculated by grouping distant particles into large clusters, nearer particles into smaller clusters, and dividing the nearest particles into segments. The fineness with which the particles are divided is controlled by an error tolerance parameter. The field of each cluster or segment is computed from a multipole expansion. Distant periodic images are also treated as multipoles - this is much faster than standard Fourier-transform or Ewald summation techniques.

  6. Fast multipole methods for particle dynamics

    PubMed Central

    Kurzak, J.; Pettitt, B. M.

    2008-01-01

    The growth of simulations of particle systems has been aided by advances in computer speed and algorithms. The adoption of O(N) algorithms to solve N-body simulation problems has been less rapid due to the fact that such scaling was only competitive for relatively large N. Our work seeks to find algorithmic modifications and practical implementations for intermediate values of N in typical use for molecular simulations. This article reviews fast multipole techniques for calculation of electrostatic interactions in molecular systems. The basic mathematics behind fast summations applied to long ranged forces is presented along with advanced techniques for accelerating the solution, including our most recent developments. The computational efficiency of the new methods facilitates both simulations of large systems as well as longer and therefore more realistic simulations of smaller systems. PMID:19194526

  7. A fast multipole transformation for global climate calculations

    SciTech Connect

    Holmes, J.A.; Wang, Z.; Drake, J.B.; Lyon, B.F.; Chen, W.T.

    1996-01-01

    A fast multipole transformation is adapted to the evaluation of summations that occur in global climate calculations when transforming between spatial and spherical harmonic representations. For each summation, the timing of the fast multipole transformation scales linearly with the number of latitude gridpoints, but the timing for direct evaluations scales quadratically. In spite of a larger computational overhead, this scaling advantage renders the fast multipole method faster than direct evaluation for transformations involving greater than approximately 300 to 500 gridpoints. Convergence of the fast multipole transformation is accurate to machine precision. As the resolution in global climate calculations continues to increase, an increasingly large fraction of the computational work involves the transformation between spatial and spherical harmonic representations. The fast multipole transformation offers a significant reduction in computational time for these high-resolution cases.

  8. A new simple multidomain fast multipole boundary element method

    NASA Astrophysics Data System (ADS)

    Huang, S.; Liu, Y. J.

    2016-09-01

    A simple multidomain fast multipole boundary element method (BEM) for solving potential problems is presented in this paper, which can be applied to solve a true multidomain problem or a large-scale single domain problem using the domain decomposition technique. In this multidomain BEM, the coefficient matrix is formed simply by assembling the coefficient matrices of each subdomain and the interface conditions between subdomains without eliminating any unknown variables on the interfaces. Compared with other conventional multidomain BEM approaches, this new approach is more efficient with the fast multipole method, regardless how the subdomains are connected. Instead of solving the linear system of equations directly, the entire coefficient matrix is partitioned and decomposed using Schur complement in this new approach. Numerical results show that the new multidomain fast multipole BEM uses fewer iterations in most cases with the iterative equation solver and less CPU time than the traditional fast multipole BEM in solving large-scale BEM models. A large-scale fuel cell model with more than 6 million elements was solved successfully on a cluster within 3 h using the new multidomain fast multipole BEM.

  9. An adaptive fast multipole accelerated Poisson solver for complex geometries

    NASA Astrophysics Data System (ADS)

    Askham, T.; Cerfon, A. J.

    2017-09-01

    We present a fast, direct and adaptive Poisson solver for complex two-dimensional geometries based on potential theory and fast multipole acceleration. More precisely, the solver relies on the standard decomposition of the solution as the sum of a volume integral to account for the source distribution and a layer potential to enforce the desired boundary condition. The volume integral is computed by applying the FMM on a square box that encloses the domain of interest. For the sake of efficiency and convergence acceleration, we first extend the source distribution (the right-hand side in the Poisson equation) to the enclosing box as a C0 function using a fast, boundary integral-based method. We demonstrate on multiply connected domains with irregular boundaries that this continuous extension leads to high accuracy without excessive adaptive refinement near the boundary and, as a result, to an extremely efficient ;black box; fast solver.

  10. Accelerated panel methods using the fast multipole method

    NASA Technical Reports Server (NTRS)

    Leathrum, James F., Jr.

    1994-01-01

    Panel methods are commonly used in computational fluid dynamics for the solution of potential flow problems. The methods are a numerical technique based on the surface distribution of singularity elements. The solution is the process of finding the strength of the singularity elements distributed over the body's surface. This process involves the solution of the matrix problem Pq = p' for a set of unknowns q. The Fast Multipole Method is used to directly compute q without using matrix solvers. The algorithm works in O(N) time for N points, a great improvement over standard matrix solvers. In panel methods, the surface of a body is divided into a series of quadrilateral panels. The methods involve the computation of the influence of all other panels on each individual panel. The influence is based on the surface distribution, though this can be approximated by the area for distant panels. An alternative approximation, though with arbitrary accuracy, is to develop a multipole expansion about the center of the panel to describe the effect of a given panel on distant points in space. The expansion is based on the moments of the panel, thus allow the use of various surface distributions without changing the basic algorithm, just the computation of the various moments. The expansions are then manipulated in a tree walk to develop Taylor series expansions about a point in space which describe the effect of all distant panels on any point within a volume of convergence. The effect of near panels then needs to be computed directly, but the effect of all distant panels can be computed by simply evaluating the resulting expansion. The Fast Multipole Method has been applied to panel methods for the solution of source and doublet distributions. A major feature of the algorithm is that the algorithm does not change to derive the potential and velocity for sources and doublets. The same expansions can be used for both sources and doublets. Since the velocity is related to the

  11. Object-Oriented Fast Multipole Simulation: Magnetic Colloids

    NASA Astrophysics Data System (ADS)

    Visscher, Pieter; Günal, Yüksel

    1997-08-01

    In simulating a system of N particles, if the interaction is long-ranged all pair interactions must be calculated, requiring CPU time of order N^2. Recently-developed ``fast multipole'' methods (FMM) can reduce this time to order N, at the cost of considerable programming complexity. We have developed an object-oriented approach which uses similar ideas but is conceptually much simpler. The system is represented by a hierarchical tree whose root is the entire system and whose lowest nodes are the particles. The entire calculation of the particle interactions consists of a single call to a recursive function CalculateInteractions(A,B) with A=B=root, which uses a simple opening-angle criterion to choose between multipole expansion and calling itself (subdividing A and B.) The resulting algorithm is essentially equivalent to the FMM, but the choice of when to subdivide (which is laboriously hard-wired in FMM) is made automatically. We will discuss the implementation of periodic BCs and the application of the method to continuum systems (cylindrical magnetic particles).

  12. A Massively Parallel Adaptive Fast Multipole Method on Heterogeneous Architectures

    SciTech Connect

    Lashuk, Ilya; Chandramowlishwaran, Aparna; Langston, Harper; Nguyen, Tuan-Anh; Sampath, Rahul S; Shringarpure, Aashay; Vuduc, Richard; Ying, Lexing; Zorin, Denis; Biros, George

    2012-01-01

    We describe a parallel fast multipole method (FMM) for highly nonuniform distributions of particles. We employ both distributed memory parallelism (via MPI) and shared memory parallelism (via OpenMP and GPU acceleration) to rapidly evaluate two-body nonoscillatory potentials in three dimensions on heterogeneous high performance computing architectures. We have performed scalability tests with up to 30 billion particles on 196,608 cores on the AMD/CRAY-based Jaguar system at ORNL. On a GPU-enabled system (NSF's Keeneland at Georgia Tech/ORNL), we observed 30x speedup over a single core CPU and 7x speedup over a multicore CPU implementation. By combining GPUs with MPI, we achieve less than 10 ns/particle and six digits of accuracy for a run with 48 million nonuniformly distributed particles on 192 GPUs.

  13. Fast multipole method for the biharmonic equation in three dimensions

    SciTech Connect

    Gumerov, Nail A. . E-mail: gumerov@umiacs.umd.edu; Duraiswami, Ramani

    2006-06-10

    The evaluation of sums (matrix-vector products) of the solutions of the three-dimensional biharmonic equation can be accelerated using the fast multipole method, while memory requirements can also be significantly reduced. We develop a complete translation theory for these equations. It is shown that translations of elementary solutions of the biharmonic equation can be achieved by considering the translation of a pair of elementary solutions of the Laplace equations. The extension of the theory to the case of polyharmonic equations in R{sup 3} is also discussed. An efficient way of performing the FMM for biharmonic equations using the solution of a complex valued FMM for the Laplace equation is presented. Compared to previous methods presented for the biharmonic equation our method appears more efficient. The theory is implemented and numerical tests presented that demonstrate the performance of the method for varying problem sizes and accuracy requirements. In our implementation, the FMM for the biharmonic equation is faster than direct matrix-vector product for a matrix size of 550 for a relative L{sub 2} accuracy {epsilon}{sub 2}=10{sup -4}, and N=3550 for {epsilon}{sub 2}=10{sup -12}.

  14. Fast multipole method applied to Lagrangian simulations of vortical flows

    NASA Astrophysics Data System (ADS)

    Ricciardi, Túlio R.; Wolf, William R.; Bimbato, Alex M.

    2017-10-01

    Lagrangian simulations of unsteady vortical flows are accelerated by the multi-level fast multipole method, FMM. The combination of the FMM algorithm with a discrete vortex method, DVM, is discussed for free domain and periodic problems with focus on implementation details to reduce numerical dissipation and avoid spurious solutions in unsteady inviscid flows. An assessment of the FMM-DVM accuracy is presented through a comparison with the direct calculation of the Biot-Savart law for the simulation of the temporal evolution of an aircraft wake in the Trefftz plane. The role of several parameters such as time step restriction, truncation of the FMM series expansion, number of particles in the wake discretization and machine precision is investigated and we show how to avoid spurious instabilities. The FMM-DVM is also applied to compute the evolution of a temporal shear layer with periodic boundary conditions. A novel approach is proposed to achieve accurate solutions in the periodic FMM. This approach avoids a spurious precession of the periodic shear layer and solutions are shown to converge to the direct Biot-Savart calculation using a cotangent function.

  15. Fast multipole method for the biharmonic equation in three dimensions

    NASA Astrophysics Data System (ADS)

    Gumerov, Nail A.; Duraiswami, Ramani

    2006-06-01

    The evaluation of sums (matrix-vector products) of the solutions of the three-dimensional biharmonic equation can be accelerated using the fast multipole method, while memory requirements can also be significantly reduced. We develop a complete translation theory for these equations. It is shown that translations of elementary solutions of the biharmonic equation can be achieved by considering the translation of a pair of elementary solutions of the Laplace equations. The extension of the theory to the case of polyharmonic equations in R3 is also discussed. An efficient way of performing the FMM for biharmonic equations using the solution of a complex valued FMM for the Laplace equation is presented. Compared to previous methods presented for the biharmonic equation our method appears more efficient. The theory is implemented and numerical tests presented that demonstrate the performance of the method for varying problem sizes and accuracy requirements. In our implementation, the FMM for the biharmonic equation is faster than direct matrix-vector product for a matrix size of 550 for a relative L2 accuracy ɛ2 = 10 -4, and N = 3550 for ɛ2 = 10 -12.

  16. A fast multipole boundary element method for solving two-dimensional thermoelasticity problems

    NASA Astrophysics Data System (ADS)

    Liu, Y. J.; Li, Y. X.; Huang, S.

    2014-09-01

    A fast multipole boundary element method (BEM) for solving general uncoupled steady-state thermoelasticity problems in two dimensions is presented in this paper. The fast multipole BEM is developed to handle the thermal term in the thermoelasticity boundary integral equation involving temperature and heat flux distributions on the boundary of the problem domain. Fast multipole expansions, local expansions and related translations for the thermal term are derived using complex variables. Several numerical examples are presented to show the accuracy and effectiveness of the developed fast multipole BEM in calculating the displacement and stress fields for 2-D elastic bodies under various thermal loads, including thin structure domains that are difficult to mesh using the finite element method (FEM). The BEM results using constant elements are found to be accurate compared with the analytical solutions, and the accuracy of the BEM results is found to be comparable to that of the FEM with linear elements. In addition, the BEM offers the ease of use in generating the mesh for a thin structure domain or a domain with complicated geometry, such as a perforated plate with randomly distributed holes for which the FEM fails to provide an adequate mesh. These results clearly demonstrate the potential of the developed fast multipole BEM for solving 2-D thermoelasticity problems.

  17. Large scale molecular dynamics simulations of a liquid crystalline droplet with fast multipole implementations

    SciTech Connect

    Wang, Z.; Lupo, J.; Patnaik, S.S.; McKenney, A.; Pachter, R.

    1999-07-01

    The Fast Multipole Method (FMM) offers an efficient way (order O(N)) to handle long range electrostatic interactions, thus enabling more realistic molecular dynamics simulations of large molecular systems. The performance of the fast molecular dynamics (FMD) code, a parallel MD code being developed in the group, using the three-dimensional fast multipole method, shows a good speedup. The application to the full atomic-scale molecular dynamics simulation of a liquid crystalline droplet of 4-n-pentyl-4{prime}-cyanobiphenyl (5CB) molecules, of size 35,872 atoms, shows strong surface effects on various orientational order parameters.

  18. Geodynamic simulations using the fast multipole boundary element method

    NASA Astrophysics Data System (ADS)

    Drombosky, Tyler W.

    Interaction between viscous fluids models two important phenomena in geophysics: (i) the evolution of partially molten rocks, and (ii) the dynamics of Ultralow-Velocity Zones. Previous attempts to numerically model these behaviors have been plagued either by poor resolution at the fluid interfaces or high computational costs. We employ the Fast Multipole Boundary Element Method, which tracks the evolution of the fluid interfaces explicitly and is scalable to large problems, to model these systems. The microstructure of partially molten rocks strongly influences the macroscopic physical properties. The fractional area of intergranular contact, contiguity, is a key parameter that controls the elastic strength of the grain network in the partially molten aggregate. We study the influence of matrix deformation on the contiguity of an aggregate by carrying out pure shear and simple shear deformations of an aggregate. We observe that the differential shortening, the normalized difference between the major and minor axes of grains is inversely related to the ratio between the principal components of the contiguity tensor. From the numerical results, we calculate the seismic anisotropy resulting from melt redistribution during pure and simple shear deformation. During deformation, the melt is expelled from tubules along three grain corners to films along grain edges. The initially isotropic fractional area of intergranular contact, contiguity, becomes anisotropic due to deformation. Consequently, the component of contiguity evaluated on the plane parallel to the axis of maximum compressive stress decreases. We demonstrate that the observed global shear wave anisotropy and shear wave speed reduction of the Lithosphere-Asthenosphere Boundary are best explained by 0.1 vol% partial melt distributed in horizontal films created by deformation. We use our microsimulation in conjunction with a large scale mantle deep Earth simulation to gain insight into the formation of

  19. Mathematical and Numerical Aspects of the Adaptive Fast Multipole Poisson-Boltzmann Solver

    SciTech Connect

    Zhang, Bo; Lu, Benzhuo; Huang, Jingfang; Pitsianis, Nikos P.; Sun, Xiaobai; McCammon, J. Andrew

    2013-01-01

    This paper summarizes the mathematical and numerical theories and computational elements of the adaptive fast multipole Poisson-Boltzmann (AFMPB) solver. We introduce and discuss the following components in order: the Poisson-Boltzmann model, boundary integral equation reformulation, surface mesh generation, the nodepatch discretization approach, Krylov iterative methods, the new version of fast multipole methods (FMMs), and a dynamic prioritization technique for scheduling parallel operations. For each component, we also remark on feasible approaches for further improvements in efficiency, accuracy and applicability of the AFMPB solver to large-scale long-time molecular dynamics simulations. Lastly, the potential of the solver is demonstrated with preliminary numerical results.

  20. A wideband fast multipole boundary element method for half-space/plane-symmetric acoustic wave problems

    NASA Astrophysics Data System (ADS)

    Zheng, Chang-Jun; Chen, Hai-Bo; Chen, Lei-Lei

    2013-04-01

    This paper presents a novel wideband fast multipole boundary element approach to 3D half-space/plane-symmetric acoustic wave problems. The half-space fundamental solution is employed in the boundary integral equations so that the tree structure required in the fast multipole algorithm is constructed for the boundary elements in the real domain only. Moreover, a set of symmetric relations between the multipole expansion coefficients of the real and image domains are derived, and the half-space fundamental solution is modified for the purpose of applying such relations to avoid calculating, translating and saving the multipole/local expansion coefficients of the image domain. The wideband adaptive multilevel fast multipole algorithm associated with the iterative solver GMRES is employed so that the present method is accurate and efficient for both lowand high-frequency acoustic wave problems. As for exterior acoustic problems, the Burton-Miller method is adopted to tackle the fictitious eigenfrequency problem involved in the conventional boundary integral equation method. Details on the implementation of the present method are described, and numerical examples are given to demonstrate its accuracy and efficiency.

  1. A Fourier-series-based kernel-independent fast multipole method

    SciTech Connect

    Zhang Bo; Huang Jingfang; Pitsianis, Nikos P.; Sun Xiaobai

    2011-07-01

    We present in this paper a new kernel-independent fast multipole method (FMM), named as FKI-FMM, for pairwise particle interactions with translation-invariant kernel functions. FKI-FMM creates, using numerical techniques, sufficiently accurate and compressive representations of a given kernel function over multi-scale interaction regions in the form of a truncated Fourier series. It provides also economic operators for the multipole-to-multipole, multipole-to-local, and local-to-local translations that are typical and essential in the FMM algorithms. The multipole-to-local translation operator, in particular, is readily diagonal and does not dominate in arithmetic operations. FKI-FMM provides an alternative and competitive option, among other kernel-independent FMM algorithms, for an efficient application of the FMM, especially for applications where the kernel function consists of multi-physics and multi-scale components as those arising in recent studies of biological systems. We present the complexity analysis and demonstrate with experimental results the FKI-FMM performance in accuracy and efficiency.

  2. A fast Fourier transform on multipoles (FFTM) algorithm for solving Helmholtz equation in acoustics analysis.

    PubMed

    Ong, Eng Teo; Lee, Heow Pueh; Lim, Kian Meng

    2004-09-01

    This article presents a fast algorithm for the efficient solution of the Helmholtz equation. The method is based on the translation theory of the multipole expansions. Here, the speedup comes from the convolution nature of the translation operators, which can be evaluated rapidly using fast Fourier transform algorithms. Also, the computations of the translation operators are accelerated by using the recursive formulas developed recently by Gumerov and Duraiswami [SIAM J. Sci. Comput. 25, 1344-1381(2003)]. It is demonstrated that the algorithm can produce good accuracy with a relatively low order of expansion. Efficiency analyses of the algorithm reveal that it has computational complexities of O(Na), where a ranges from 1.05 to 1.24. However, this method requires substantially more memory to store the translation operators as compared to the fast multipole method. Hence, despite its simplicity in implementation, this memory requirement issue may limit the application of this algorithm to solving very large-scale problems.

  3. Application of Fast Multipole Methods to the NASA Fast Scattering Code

    NASA Technical Reports Server (NTRS)

    Dunn, Mark H.; Tinetti, Ana F.

    2008-01-01

    The NASA Fast Scattering Code (FSC) is a versatile noise prediction program designed to conduct aeroacoustic noise reduction studies. The equivalent source method is used to solve an exterior Helmholtz boundary value problem with an impedance type boundary condition. The solution process in FSC v2.0 requires direct manipulation of a large, dense system of linear equations, limiting the applicability of the code to small scales and/or moderate excitation frequencies. Recent advances in the use of Fast Multipole Methods (FMM) for solving scattering problems, coupled with sparse linear algebra techniques, suggest that a substantial reduction in computer resource utilization over conventional solution approaches can be obtained. Implementation of the single level FMM (SLFMM) and a variant of the Conjugate Gradient Method (CGM) into the FSC is discussed in this paper. The culmination of this effort, FSC v3.0, was used to generate solutions for three configurations of interest. Benchmarking against previously obtained simulations indicate that a twenty-fold reduction in computational memory and up to a four-fold reduction in computer time have been achieved on a single processor.

  4. Thermal analysis of 3D composites by a new fast multipole hybrid boundary node method

    NASA Astrophysics Data System (ADS)

    Miao, Yu; Wang, Qiao; Zhu, Hongping; Li, Yinping

    2014-01-01

    This paper applies the hybrid boundary node method (Hybrid BNM) for the thermal analysis of 3D composites. A new formulation is derived for the inclusion-based composites. In the new formulation, the unknowns of the interfaces are assembled only once in the final system equation, which can reduce nearly one half of degrees of freedom (DOFs) compared with the conventional multi-domain solver when there are lots of inclusions. A new version of the fast multipole method (FMM) is also coupled with the new formulation and the technique is applied to thermal analysis of composites with many inclusions. In the new fast multipole hybrid boundary node method (FM-HBNM), a diagonal form for translation operators is used and the method presented can be applied to the computation of more than 1,000,000 DOFs on a personal computer. Numerical examples are presented to analyze the thermal behavior of composites with many inclusions.

  5. Mathematical and Numerical Aspects of the Adaptive Fast Multipole Poisson-Boltzmann Solver

    DOE PAGES

    Zhang, Bo; Lu, Benzhuo; Cheng, Xiaolin; ...

    2013-01-01

    This paper summarizes the mathematical and numerical theories and computational elements of the adaptive fast multipole Poisson-Boltzmann (AFMPB) solver. We introduce and discuss the following components in order: the Poisson-Boltzmann model, boundary integral equation reformulation, surface mesh generation, the nodepatch discretization approach, Krylov iterative methods, the new version of fast multipole methods (FMMs), and a dynamic prioritization technique for scheduling parallel operations. For each component, we also remark on feasible approaches for further improvements in efficiency, accuracy and applicability of the AFMPB solver to large-scale long-time molecular dynamics simulations. Lastly, the potential of the solver is demonstrated with preliminary numericalmore » results.« less

  6. The fast multipole method and point dipole moment polarizable force fields

    NASA Astrophysics Data System (ADS)

    Coles, Jonathan P.; Masella, Michel

    2015-01-01

    We present an implementation of the fast multipole method for computing Coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected O(N) scaling of that approach by performing single energy point calculations on hexamer protein subunits of the mature HIV-1 capsid. We also show the long time energy conservation in molecular dynamics at the nanosecond scale by performing simulations of a protein complex embedded in a coarse-grained solvent using a standard integrator and a multiple time step integrator. Our tests show the applicability of fast multipole method combined with state-of-the-art chemical models in molecular dynamical systems.

  7. Comparing precorrected-FFT and fast multipole algorithms for solving three-dimensional potential integral equations

    SciTech Connect

    White, J.; Phillips, J.R.; Korsmeyer, T.

    1994-12-31

    Mixed first- and second-kind surface integral equations with (1/r) and {partial_derivative}/{partial_derivative} (1/r) kernels are generated by a variety of three-dimensional engineering problems. For such problems, Nystroem type algorithms can not be used directly, but an expansion for the unknown, rather than for the entire integrand, can be assumed and the product of the singular kernal and the unknown integrated analytically. Combining such an approach with a Galerkin or collocation scheme for computing the expansion coefficients is a general approach, but generates dense matrix problems. Recently developed fast algorithms for solving these dense matrix problems have been based on multipole-accelerated iterative methods, in which the fast multipole algorithm is used to rapidly compute the matrix-vector products in a Krylov-subspace based iterative method. Another approach to rapidly computing the dense matrix-vector products associated with discretized integral equations follows more along the lines of a multigrid algorithm, and involves projecting the surface unknowns onto a regular grid, then computing using the grid, and finally interpolating the results from the regular grid back to the surfaces. Here, the authors describe a precorrectted-FFT approach which can replace the fast multipole algorithm for accelerating the dense matrix-vector product associated with discretized potential integral equations. The precorrected-FFT method, described below, is an order n log(n) algorithm, and is asymptotically slower than the order n fast multipole algorithm. However, initial experimental results indicate the method may have a significant constant factor advantage for a variety of engineering problems.

  8. Fast inverse scattering solutions using the distorted Born iterative method and the multilevel fast multipole algorithm

    PubMed Central

    Hesford, Andrew J.; Chew, Weng C.

    2010-01-01

    The distorted Born iterative method (DBIM) computes iterative solutions to nonlinear inverse scattering problems through successive linear approximations. By decomposing the scattered field into a superposition of scattering by an inhomogeneous background and by a material perturbation, large or high-contrast variations in medium properties can be imaged through iterations that are each subject to the distorted Born approximation. However, the need to repeatedly compute forward solutions still imposes a very heavy computational burden. To ameliorate this problem, the multilevel fast multipole algorithm (MLFMA) has been applied as a forward solver within the DBIM. The MLFMA computes forward solutions in linear time for volumetric scatterers. The typically regular distribution and shape of scattering elements in the inverse scattering problem allow the method to take advantage of data redundancy and reduce the computational demands of the normally expensive MLFMA setup. Additional benefits are gained by employing Kaczmarz-like iterations, where partial measurements are used to accelerate convergence. Numerical results demonstrate both the efficiency of the forward solver and the successful application of the inverse method to imaging problems with dimensions in the neighborhood of ten wavelengths. PMID:20707438

  9. Fast inverse scattering solutions using the distorted Born iterative method and the multilevel fast multipole algorithm.

    PubMed

    Hesford, Andrew J; Chew, Weng C

    2010-08-01

    The distorted Born iterative method (DBIM) computes iterative solutions to nonlinear inverse scattering problems through successive linear approximations. By decomposing the scattered field into a superposition of scattering by an inhomogeneous background and by a material perturbation, large or high-contrast variations in medium properties can be imaged through iterations that are each subject to the distorted Born approximation. However, the need to repeatedly compute forward solutions still imposes a very heavy computational burden. To ameliorate this problem, the multilevel fast multipole algorithm (MLFMA) has been applied as a forward solver within the DBIM. The MLFMA computes forward solutions in linear time for volumetric scatterers. The typically regular distribution and shape of scattering elements in the inverse scattering problem allow the method to take advantage of data redundancy and reduce the computational demands of the normally expensive MLFMA setup. Additional benefits are gained by employing Kaczmarz-like iterations, where partial measurements are used to accelerate convergence. Numerical results demonstrate both the efficiency of the forward solver and the successful application of the inverse method to imaging problems with dimensions in the neighborhood of ten wavelengths.

  10. Fast multipole and space adaptive multiresolution methods for the solution of the Poisson equation

    NASA Astrophysics Data System (ADS)

    Bilek, Petr; Duarte, Max; Nečas, David; Bourdon, Anne; Bonaventura, Zdeněk

    2016-09-01

    This work focuses on the conjunction of the fast multipole method (FMM) with the space adaptive multiresolution (MR) technique for grid adaptation. Since both methods, MR and FMM provide a priori error estimates, both achieve O(N) computational complexity, and both operate on the same hierarchical space division, their conjunction represents a natural choice when designing a numerically efficient and robust strategy for time dependent problems. Special attention is given to the use of these methods in the simulation of streamer discharges in air. We have designed a FMM Poisson solver on multiresolution adapted grid in 2D. The accuracy and the computation complexity of the solver has been verified for a set of manufactured solutions. We confirmed that the developed solver attains desired accuracy and this accuracy is controlled only by the number of terms in the multipole expansion in combination with the multiresolution accuracy tolerance. The implementation has a linear computation complexity O(N).

  11. AFMPB: An Adaptive Fast Multipole Poisson-Boltzmann Solver for Calculating Electrostatics in Biomolecular Systems

    PubMed Central

    Lu, Benzhuo; Cheng, Xiaolin; Huang, Jingfang; McCammon, J. Andrew

    2010-01-01

    A Fortran program package is introduced for rapid evaluation of the electrostatic potentials and forces in biomolecular systems modeled by the linearized Poisson-Boltzmann equation. The numerical solver utilizes a well-conditioned boundary integral equation (BIE) formulation, a node-patch discretization scheme, a Krylov subspace iterative solver package with reverse communication protocols, and an adaptive new version of fast multipole method in which the exponential expansions are used to diagonalize the multipole to local translations. The program and its full description, as well as several closely related libraries and utility tools are available at http://lsec.cc.ac.cn/lubz/afmpb.html and a mirror site at http://mccammon.ucsd.edu/. This paper is a brief summary of the program: the algorithms, the implementation and the usage. PMID:20532187

  12. AFMPB: An adaptive fast multipole Poisson Boltzmann solver for calculating electrostatics in biomolecular systems

    SciTech Connect

    Lu, Benzhuo; Cheng, Xiaolin; Huang, Jingfang; McCammon, Jonathan

    2010-01-01

    A Fortran program package is introduced for rapid evaluation of the electrostatic potentials and forces in biomolecular systems modeled by the linearized Poisson-Boltzmann equation. The numerical solver utilizes a well-conditioned boundary integral equation (BIE) formulation, a node-patch discretization scheme, a Krylov subspace iterative solver package with reverse communication protocols, and an adaptive new version of fast multipole method in which the exponential expansions are used to diagonalize the multipole-to-local translations. The program and its full description, as well as several closely related libraries and utility tools are available at http://mccammon.ucsd.edu/. This paper is a brief summary of the program: the algorithms, the implementation and the usage.

  13. Multifrequency and multidirection optimizations of antenna arrays using heuristic algorithms and the multilevel fast multipole algorithm

    NASA Astrophysics Data System (ADS)

    Önol, Can; Alkış, Sena; Gökçe, Özer; Ergül, Özgür

    2016-07-01

    We consider fast and efficient optimizations of arrays involving three-dimensional antennas with arbitrary shapes and geometries. Heuristic algorithms, particularly genetic algorithms, are used for optimizations, while the required solutions are carried out accurately and efficiently via the multilevel fast multipole algorithm (MLFMA). The superposition principle is employed to reduce the number of MLFMA solutions to the number of array elements per frequency. The developed mechanism is used to optimize arrays for multifrequency and/or multidirection operations, i.e., to find the most suitable set of antenna excitations for desired radiation characteristics simultaneously at different frequencies and/or directions. The capabilities of the optimization environment are demonstrated on arrays of bowtie and Vivaldi antennas.

  14. Preconditioning based on Calderon's formulae for periodic fast multipole methods for Helmholtz' equation

    NASA Astrophysics Data System (ADS)

    Niino, Kazuki; Nishimura, Naoshi

    2012-01-01

    Solution of periodic boundary value problems is of interest in various branches of science and engineering such as optics, electromagnetics and mechanics. In our previous studies we have developed a periodic fast multipole method (FMM) as a fast solver of wave problems in periodic domains. It has been found, however, that the convergence of the iterative solvers for linear equations slows down when the solutions show anomalies related to the periodicity of the problems. In this paper, we propose preconditioning schemes based on Calderon's formulae to accelerate convergence of iterative solvers in the periodic FMM for Helmholtz' equations. The proposed preconditioners can be implemented more easily than conventional ones. We present several numerical examples to test the performance of the proposed preconditioners. We show that the effectiveness of these preconditioners is definite even near anomalies.

  15. AFMPB: An adaptive fast multipole Poisson-Boltzmann solver for calculating electrostatics in biomolecular systems

    NASA Astrophysics Data System (ADS)

    Lu, Benzhuo; Cheng, Xiaolin; Huang, Jingfang; McCammon, J. Andrew

    2010-06-01

    A Fortran program package is introduced for rapid evaluation of the electrostatic potentials and forces in biomolecular systems modeled by the linearized Poisson-Boltzmann equation. The numerical solver utilizes a well-conditioned boundary integral equation (BIE) formulation, a node-patch discretization scheme, a Krylov subspace iterative solver package with reverse communication protocols, and an adaptive new version of fast multipole method in which the exponential expansions are used to diagonalize the multipole-to-local translations. The program and its full description, as well as several closely related libraries and utility tools are available at http://lsec.cc.ac.cn/~lubz/afmpb.html and a mirror site at http://mccammon.ucsd.edu/. This paper is a brief summary of the program: the algorithms, the implementation and the usage. Program summaryProgram title: AFMPB: Adaptive fast multipole Poisson-Boltzmann solver Catalogue identifier: AEGB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGB_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL 2.0 No. of lines in distributed program, including test data, etc.: 453 649 No. of bytes in distributed program, including test data, etc.: 8 764 754 Distribution format: tar.gz Programming language: Fortran Computer: Any Operating system: Any RAM: Depends on the size of the discretized biomolecular system Classification: 3 External routines: Pre- and post-processing tools are required for generating the boundary elements and for visualization. Users can use MSMS ( http://www.scripps.edu/~sanner/html/msms_home.html) for pre-processing, and VMD ( http://www.ks.uiuc.edu/Research/vmd/) for visualization. Sub-programs included: An iterative Krylov subspace solvers package from SPARSKIT by Yousef Saad ( http://www-users.cs.umn.edu/~saad/software/SPARSKIT/sparskit.html), and the fast multipole methods subroutines from FMMSuite ( http

  16. FMM-Yukawa: An adaptive fast multipole method for screened Coulomb interactions

    NASA Astrophysics Data System (ADS)

    Huang, Jingfang; Jia, Jun; Zhang, Bo

    2009-11-01

    A Fortran program package is introduced for the rapid evaluation of the screened Coulomb interactions of N particles in three dimensions. The method utilizes an adaptive oct-tree structure, and is based on the new version of fast multipole method in which the exponential expansions are used to diagonalize the multipole-to-local translations. The program and its full description, as well as several closely related packages are also available at http://www.fastmultipole.org/. This paper is a brief review of the program and its performance. Catalogue identifier: AEEQ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEQ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL 2.0 No. of lines in distributed program, including test data, etc.: 12 385 No. of bytes in distributed program, including test data, etc.: 79 222 Distribution format: tar.gz Programming language: Fortran77 and Fortran90 Computer: Any Operating system: Any RAM: Depends on the number of particles, their distribution, and the adaptive tree structure Classification: 4.8, 4.12 Nature of problem: To evaluate the screened Coulomb potential and force field of N charged particles, and to evaluate a convolution type integral where the Green's function is the fundamental solution of the modified Helmholtz equation. Solution method: An adaptive oct-tree is generated, and a new version of fast multipole method is applied in which the "multipole-to-local" translation operator is diagonalized. Restrictions: Only three and six significant digits accuracy options are provided in this version. Unusual features: Most of the codes are written in

  17. AFMPB: An adaptive fast multipole Poisson-Boltzmann solver for calculating electrostatics in biomolecular systems

    NASA Astrophysics Data System (ADS)

    Lu, Benzhuo; Cheng, Xiaolin; Huang, Jingfang; McCammon, J. Andrew

    2013-11-01

    A Fortran program package is introduced for rapid evaluation of the electrostatic potentials and forces in biomolecular systems modeled by the linearized Poisson-Boltzmann equation. The numerical solver utilizes a well-conditioned boundary integral equation (BIE) formulation, a node-patch discretization scheme, a Krylov subspace iterative solver package with reverse communication protocols, and an adaptive new version of the fast multipole method in which the exponential expansions are used to diagonalize the multipole-to-local translations. The program and its full description, as well as several closely related libraries and utility tools are available at http://lsec.cc.ac.cn/~lubz/afmpb.html and a mirror site at http://mccammon.ucsd.edu/. This paper is a brief summary of the program: the algorithms, the implementation and the usage. Restrictions: Only three or six significant digits options are provided in this version. Unusual features: Most of the codes are in Fortran77 style. Memory allocation functions from Fortran90 and above are used in a few subroutines. Additional comments: The current version of the codes is designed and written for single core/processor desktop machines. Check http://lsec.cc.ac.cn/lubz/afmpb.html for updates and changes. Running time: The running time varies with the number of discretized elements (N) in the system and their distributions. In most cases, it scales linearly as a function of N.

  18. Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions.

    PubMed

    Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

    2015-11-14

    Hamiltonian Dielectric Solvent (HADES) is a recent method [S. Bauer et al., J. Chem. Phys. 140, 104103 (2014)] which enables atomistic Hamiltonian molecular dynamics (MD) simulations of peptides and proteins in dielectric solvent continua. Such simulations become rapidly impractical for large proteins, because the computational effort of HADES scales quadratically with the number N of atoms. If one tries to achieve linear scaling by applying a fast multipole method (FMM) to the computation of the HADES electrostatics, the Hamiltonian character (conservation of total energy, linear, and angular momenta) may get lost. Here, we show that the Hamiltonian character of HADES can be almost completely preserved, if the structure-adapted fast multipole method (SAMM) as recently redesigned by Lorenzen et al. [J. Chem. Theory Comput. 10, 3244-3259 (2014)] is suitably extended and is chosen as the FMM module. By this extension, the HADES/SAMM forces become exact gradients of the HADES/SAMM energy. Their translational and rotational invariance then guarantees (within the limits of numerical accuracy) the exact conservation of the linear and angular momenta. Also, the total energy is essentially conserved-up to residual algorithmic noise, which is caused by the periodically repeated SAMM interaction list updates. These updates entail very small temporal discontinuities of the force description, because the employed SAMM approximations represent deliberately balanced compromises between accuracy and efficiency. The energy-gradient corrected version of SAMM can also be applied, of course, to MD simulations of all-atom solvent-solute systems enclosed by periodic boundary conditions. However, as we demonstrate in passing, this choice does not offer any serious advantages.

  19. Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions

    NASA Astrophysics Data System (ADS)

    Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

    2015-11-01

    Hamiltonian Dielectric Solvent (HADES) is a recent method [S. Bauer et al., J. Chem. Phys. 140, 104103 (2014)] which enables atomistic Hamiltonian molecular dynamics (MD) simulations of peptides and proteins in dielectric solvent continua. Such simulations become rapidly impractical for large proteins, because the computational effort of HADES scales quadratically with the number N of atoms. If one tries to achieve linear scaling by applying a fast multipole method (FMM) to the computation of the HADES electrostatics, the Hamiltonian character (conservation of total energy, linear, and angular momenta) may get lost. Here, we show that the Hamiltonian character of HADES can be almost completely preserved, if the structure-adapted fast multipole method (SAMM) as recently redesigned by Lorenzen et al. [J. Chem. Theory Comput. 10, 3244-3259 (2014)] is suitably extended and is chosen as the FMM module. By this extension, the HADES/SAMM forces become exact gradients of the HADES/SAMM energy. Their translational and rotational invariance then guarantees (within the limits of numerical accuracy) the exact conservation of the linear and angular momenta. Also, the total energy is essentially conserved—up to residual algorithmic noise, which is caused by the periodically repeated SAMM interaction list updates. These updates entail very small temporal discontinuities of the force description, because the employed SAMM approximations represent deliberately balanced compromises between accuracy and efficiency. The energy-gradient corrected version of SAMM can also be applied, of course, to MD simulations of all-atom solvent-solute systems enclosed by periodic boundary conditions. However, as we demonstrate in passing, this choice does not offer any serious advantages.

  20. Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions

    SciTech Connect

    Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

    2015-11-14

    Hamiltonian Dielectric Solvent (HADES) is a recent method [S. Bauer et al., J. Chem. Phys. 140, 104103 (2014)] which enables atomistic Hamiltonian molecular dynamics (MD) simulations of peptides and proteins in dielectric solvent continua. Such simulations become rapidly impractical for large proteins, because the computational effort of HADES scales quadratically with the number N of atoms. If one tries to achieve linear scaling by applying a fast multipole method (FMM) to the computation of the HADES electrostatics, the Hamiltonian character (conservation of total energy, linear, and angular momenta) may get lost. Here, we show that the Hamiltonian character of HADES can be almost completely preserved, if the structure-adapted fast multipole method (SAMM) as recently redesigned by Lorenzen et al. [J. Chem. Theory Comput. 10, 3244-3259 (2014)] is suitably extended and is chosen as the FMM module. By this extension, the HADES/SAMM forces become exact gradients of the HADES/SAMM energy. Their translational and rotational invariance then guarantees (within the limits of numerical accuracy) the exact conservation of the linear and angular momenta. Also, the total energy is essentially conserved—up to residual algorithmic noise, which is caused by the periodically repeated SAMM interaction list updates. These updates entail very small temporal discontinuities of the force description, because the employed SAMM approximations represent deliberately balanced compromises between accuracy and efficiency. The energy-gradient corrected version of SAMM can also be applied, of course, to MD simulations of all-atom solvent-solute systems enclosed by periodic boundary conditions. However, as we demonstrate in passing, this choice does not offer any serious advantages.

  1. Validity of the Classical Theory of Spontaneous Emission and the Fast Multipole Method for Electromagnetic Scattering

    NASA Astrophysics Data System (ADS)

    Yeung, Si Chuen Michael

    1995-01-01

    -surface multiple-scattering computation to O(N^{3/2}), where N is the number of surface unknowns. This approximate numerical technique is suitable for use in the simulation of photoresist exposure over large, piecewise-linear 3-D topography. The second technique is a rigorous numerical technique based on an alternative formulation of the Fast Multipole Method (FMM) and is suitable for arbitrarily shaped, perfectly conducting objects. Our FMM algorithm differs from the standard FMM algorithm in that we represent the field in the far zone due to a localized group of sources by a sum of multipole waves, rather than by a sum of plane waves. A procedure involving a combination of coordinate rotations and translation was developed to speed up the transformation of the multipole expansions. The CPU cost of our algorithm is O(N^{5/3}) compared to O(N^{3/2}) for the standard FMM algorithm. However, our algorithm is numerically stable in the long-wavelength limit whereas the standard FMM algorithm is not. This rigorous numerical technique can be extended for use in many important 3-D problems such as the modeling of optical proximity probes and on -chip interconnects.

  2. The grid-based fast multipole method--a massively parallel numerical scheme for calculating two-electron interaction energies.

    PubMed

    Toivanen, Elias A; Losilla, Sergio A; Sundholm, Dage

    2015-12-21

    Algorithms and working expressions for a grid-based fast multipole method (GB-FMM) have been developed and implemented. The computational domain is divided into cubic subdomains, organized in a hierarchical tree. The contribution to the electrostatic interaction energies from pairs of neighboring subdomains is computed using numerical integration, whereas the contributions from further apart subdomains are obtained using multipole expansions. The multipole moments of the subdomains are obtained by numerical integration. Linear scaling is achieved by translating and summing the multipoles according to the tree structure, such that each subdomain interacts with a number of subdomains that are almost independent of the size of the system. To compute electrostatic interaction energies of neighboring subdomains, we employ an algorithm which performs efficiently on general purpose graphics processing units (GPGPU). Calculations using one CPU for the FMM part and 20 GPGPUs consisting of tens of thousands of execution threads for the numerical integration algorithm show the scalability and parallel performance of the scheme. For calculations on systems consisting of Gaussian functions (α = 1) distributed as fullerenes from C20 to C720, the total computation time and relative accuracy (ppb) are independent of the system size.

  3. Fast 3-D large-scale gravity and magnetic modeling using unstructured grids and an adaptive multilevel fast multipole method

    NASA Astrophysics Data System (ADS)

    Ren, Zhengyong; Tang, Jingtian; Kalscheuer, Thomas; Maurer, Hansruedi

    2017-01-01

    A novel fast and accurate algorithm is developed for large-scale 3-D gravity and magnetic modeling problems. An unstructured grid discretization is used to approximate sources with arbitrary mass and magnetization distributions. A novel adaptive multilevel fast multipole (AMFM) method is developed to reduce the modeling time. An observation octree is constructed on a set of arbitrarily distributed observation sites, while a source octree is constructed on a source tetrahedral grid. A novel characteristic is the independence between the observation octree and the source octree, which simplifies the implementation of different survey configurations such as airborne and ground surveys. Two synthetic models, a cubic model and a half-space model with mountain-valley topography, are tested. As compared to analytical solutions of gravity and magnetic signals, excellent agreements of the solutions verify the accuracy of our AMFM algorithm. Finally, our AMFM method is used to calculate the terrain effect on an airborne gravity data set for a realistic topography model represented by a triangular surface retrieved from a digital elevation model. Using 16 threads, more than 5800 billion interactions between 1,002,001 observation points and 5,839,830 tetrahedral elements are computed in 453.6 s. A traditional first-order Gaussian quadrature approach requires 3.77 days. Hence, our new AMFM algorithm not only can quickly compute the gravity and magnetic signals for complicated problems but also can substantially accelerate the solution of 3-D inversion problems.

  4. Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations

    SciTech Connect

    Schwörer, Magnus; Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

    2015-03-14

    Recently, a novel approach to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations has been suggested [Schwörer et al., J. Chem. Phys. 138, 244103 (2013)]. Here, the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 10{sup 3}-10{sup 5} molecules as negative gradients of a DFT/PMM hybrid Hamiltonian. The electrostatic interactions are efficiently described by a hierarchical fast multipole method (FMM). Adopting recent progress of this FMM technique [Lorenzen et al., J. Chem. Theory Comput. 10, 3244 (2014)], which particularly entails a strictly linear scaling of the computational effort with the system size, and adapting this revised FMM approach to the computation of the interactions between the DFT and PMM fragments of a simulation system, here, we show how one can further enhance the efficiency and accuracy of such DFT/PMM-MD simulations. The resulting gain of total performance, as measured for alanine dipeptide (DFT) embedded in water (PMM) by the product of the gains in efficiency and accuracy, amounts to about one order of magnitude. We also demonstrate that the jointly parallelized implementation of the DFT and PMM-MD parts of the computation enables the efficient use of high-performance computing systems. The associated software is available online.

  5. Petascale molecular dynamics simulation using the fast multipole method on K computer

    NASA Astrophysics Data System (ADS)

    Ohno, Yousuke; Yokota, Rio; Koyama, Hiroshi; Morimoto, Gentaro; Hasegawa, Aki; Masumoto, Gen; Okimoto, Noriaki; Hirano, Yoshinori; Ibeid, Huda; Narumi, Tetsu; Taiji, Makoto

    2014-10-01

    In this paper, we report all-atom simulations of molecular crowding - a result from the full node simulation on the "K computer", which is a 10-PFLOPS supercomputer in Japan. The capability of this machine enables us to perform simulation of crowded cellular environments, which are more realistic compared to conventional MD simulations where proteins are simulated in isolation. Living cells are "crowded" because macromolecules comprise ∼30% of their molecular weight. Recently, the effects of crowded cellular environments on protein stability have been revealed through in-cell NMR spectroscopy. To measure the performance of the "K computer", we performed all-atom classical molecular dynamics simulations of two systems: target proteins in a solvent, and target proteins in an environment of molecular crowders that mimic the conditions of a living cell. Using the full system, we achieved 4.4 PFLOPS during a 520 million-atom simulation with cutoff of 28 Å. Furthermore, we discuss the performance and scaling of fast multipole methods for molecular dynamics simulations on the "K computer", as well as comparisons with Ewald summation methods.

  6. Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Schwörer, Magnus; Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

    2015-03-01

    Recently, a novel approach to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations has been suggested [Schwörer et al., J. Chem. Phys. 138, 244103 (2013)]. Here, the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 103-105 molecules as negative gradients of a DFT/PMM hybrid Hamiltonian. The electrostatic interactions are efficiently described by a hierarchical fast multipole method (FMM). Adopting recent progress of this FMM technique [Lorenzen et al., J. Chem. Theory Comput. 10, 3244 (2014)], which particularly entails a strictly linear scaling of the computational effort with the system size, and adapting this revised FMM approach to the computation of the interactions between the DFT and PMM fragments of a simulation system, here, we show how one can further enhance the efficiency and accuracy of such DFT/PMM-MD simulations. The resulting gain of total performance, as measured for alanine dipeptide (DFT) embedded in water (PMM) by the product of the gains in efficiency and accuracy, amounts to about one order of magnitude. We also demonstrate that the jointly parallelized implementation of the DFT and PMM-MD parts of the computation enables the efficient use of high-performance computing systems. The associated software is available online.

  7. A broadband fast multipole accelerated boundary element method for the three dimensional Helmholtz equation.

    PubMed

    Gumerov, Nail A; Duraiswami, Ramani

    2009-01-01

    The development of a fast multipole method (FMM) accelerated iterative solution of the boundary element method (BEM) for the Helmholtz equations in three dimensions is described. The FMM for the Helmholtz equation is significantly different for problems with low and high kD (where k is the wavenumber and D the domain size), and for large problems the method must be switched between levels of the hierarchy. The BEM requires several approximate computations (numerical quadrature, approximations of the boundary shapes using elements), and these errors must be balanced against approximations introduced by the FMM and the convergence criterion for iterative solution. These different errors must all be chosen in a way that, on the one hand, excess work is not done and, on the other, that the error achieved by the overall computation is acceptable. Details of translation operators for low and high kD, choice of representations, and BEM quadrature schemes, all consistent with these approximations, are described. A novel preconditioner using a low accuracy FMM accelerated solver as a right preconditioner is also described. Results of the developed solvers for large boundary value problems with 0.0001 less, similarkD less, similar500 are presented and shown to perform close to theoretical expectations.

  8. An Adaptive Fast Multipole Boundary Element Method for Poisson−Boltzmann Electrostatics

    PubMed Central

    2009-01-01

    The numerical solution of the Poisson−Boltzmann (PB) equation is a useful but a computationally demanding tool for studying electrostatic solvation effects in chemical and biomolecular systems. Recently, we have described a boundary integral equation-based PB solver accelerated by a new version of the fast multipole method (FMM). The overall algorithm shows an order N complexity in both the computational cost and memory usage. Here, we present an updated version of the solver by using an adaptive FMM for accelerating the convolution type matrix-vector multiplications. The adaptive algorithm, when compared to our previous nonadaptive one, not only significantly improves the performance of the overall memory usage but also remarkably speeds the calculation because of an improved load balancing between the local- and far-field calculations. We have also implemented a node-patch discretization scheme that leads to a reduction of unknowns by a factor of 2 relative to the constant element method without sacrificing accuracy. As a result of these improvements, the new solver makes the PB calculation truly feasible for large-scale biomolecular systems such as a 30S ribosome molecule even on a typical 2008 desktop computer. PMID:19517026

  9. A Generalized Grid-Based Fast Multipole Method for Integrating Helmholtz Kernels.

    PubMed

    Parkkinen, Pauli; Losilla, Sergio A; Solala, Eelis; Toivanen, Elias A; Xu, Wen-Hua; Sundholm, Dage

    2017-02-14

    A grid-based fast multipole method (GB-FMM) for optimizing three-dimensional (3D) numerical molecular orbitals in the bubbles and cube double basis has been developed and implemented. The present GB-FMM method is a generalization of our recently published GB-FMM approach for numerically calculating electrostatic potentials and two-electron interaction energies. The orbital optimization is performed by integrating the Helmholtz kernel in the double basis. The steep part of the functions in the vicinity of the nuclei is represented by one-center bubbles functions, whereas the remaining cube part is expanded on an equidistant 3D grid. The integration of the bubbles part is treated by using one-center expansions of the Helmholtz kernel in spherical harmonics multiplied with modified spherical Bessel functions of the first and second kind, analogously to the numerical inward and outward integration approach for calculating two-electron interaction potentials in atomic structure calculations. The expressions and algorithms for massively parallel calculations on general purpose graphics processing units (GPGPU) are described. The accuracy and the correctness of the implementation has been checked by performing Hartree-Fock self-consistent-field calculations (HF-SCF) on H2, H2O, and CO. Our calculations show that an accuracy of 10(-4) to 10(-7) Eh can be reached in HF-SCF calculations on general molecules.

  10. An Adaptive Fast Multipole Boundary Element Method for Poisson-Boltzmann Electrostatics.

    PubMed

    Lu, Benzhuo; Cheng, Xiaolin; Huang, Jingfang; McCammon, J Andrew

    2009-06-09

    The numerical solution of the Poisson-Boltzmann (PB) equation is a useful but a computationally demanding tool for studying electrostatic solvation effects in chemical and biomolecular systems. Recently, we have described a boundary integral equation-based PB solver accelerated by a new version of the fast multipole method (FMM). The overall algorithm shows an order N complexity in both the computational cost and memory usage. Here, we present an updated version of the solver by using an adaptive FMM for accelerating the convolution type matrix-vector multiplications. The adaptive algorithm, when compared to our previous nonadaptive one, not only significantly improves the performance of the overall memory usage but also remarkably speeds the calculation because of an improved load balancing between the local- and far-field calculations. We have also implemented a node-patch discretization scheme that leads to a reduction of unknowns by a factor of 2 relative to the constant element method without sacrificing accuracy. As a result of these improvements, the new solver makes the PB calculation truly feasible for large-scale biomolecular systems such as a 30S ribosome molecule even on a typical 2008 desktop computer.

  11. “New-version-fast-multipole-method” accelerated electrostatic interactions in biomolecular systems

    PubMed Central

    Lu, Benzhuo; Cheng, Xiaolin; McCammon, J. Andrew

    2007-01-01

    In this paper, we present an efficient and accurate numerical algorithm for calculating the electrostatic interactions in biomolecular systems. In our scheme, a boundary integral equation (BIE) approach is applied to discretize the linearized Poisson-Boltzmann (PB) equation. The resulting integral formulas are well conditioned for single molecule cases as well as for systems with more than one macromolecule, and are solved efficiently using Krylov subspace based iterative methods such as generalized minimal residual (GMRES) or bi-conjugate gradients stabilized (BiCGStab) methods. In each iteration, the convolution type matrix-vector multiplications are accelerated by a new version of the fast multipole method (FMM). The implemented algorithm is asymptotically optimal O(N) both in CPU time and memory usage with optimized prefactors. Our approach enhances the present computational ability to treat electrostatics of large scale systems in protein-protein interactions and nano particle assembly processes. Applications including calculating the electrostatics of the nicotinic acetylcholine receptor (nAChR) and interactions between protein Sso7d and DNA are presented. PMID:18379638

  12. An Adaptive Fast Multipole Boundary Element Method for Poisson-Boltzmann Electrostatics

    SciTech Connect

    Lu, Benzhuo; Cheng, Xiaolin; Huang, Jingfang; McCammon, Jonathan

    2009-01-01

    The numerical solution of the Poisson Boltzmann (PB) equation is a useful but a computationally demanding tool for studying electrostatic solvation effects in chemical and biomolecular systems. Recently, we have described a boundary integral equation-based PB solver accelerated by a new version of the fast multipole method (FMM). The overall algorithm shows an order N complexity in both the computational cost and memory usage. Here, we present an updated version of the solver by using an adaptive FMM for accelerating the convolution type matrix-vector multiplications. The adaptive algorithm, when compared to our previous nonadaptive one, not only significantly improves the performance of the overall memory usage but also remarkably speeds the calculation because of an improved load balancing between the local- and far-field calculations. We have also implemented a node-patch discretization scheme that leads to a reduction of unknowns by a factor of 2 relative to the constant element method without sacrificing accuracy. As a result of these improvements, the new solver makes the PB calculation truly feasible for large-scale biomolecular systems such as a 30S ribosome molecule even on a typical 2008 desktop computer.

  13. Development of anisotropic contiguity in deforming partially molten aggregates: 1. Theory and fast multipole boundary elements method

    NASA Astrophysics Data System (ADS)

    Drombosky, Tyler; Hier-Majumder, Saswata

    2015-02-01

    The microstructure of partially molten rocks strongly influences the macroscopic physical properties. Contiguity, a geometric parameter, is a tensorial quantity that describes the area fraction of intergranular contact in a partially molten aggregate. It is also a key parameter that controls the effective elastic strength of the grain network. As the shape of the grains evolves during deformation, so does the contiguity of each grain. In this article, we present the first set of numerical simulations of evolution of grain-scale contiguity of an aggregate during matrix deformation using a fast multipole boundary elements method-based model. We simulate a pure shear deformation of an aggregate of 1200 grains up to a shortening of 0.47 and a simple shear deformation of 900 grains up to a shear strain of 0.75, for solid-melt viscosity ratios of 1 and 50. Our results demonstrate that the initially isotropic contiguity tensor becomes strongly anisotropic during deformation. We also observe that the differential shortening, the normalized difference between the major and minor axes of grains, is inversely related to the ratio between the principal components of the contiguity tensor. In pure shear, the principal components of the contiguity tensor remain parallel to the irrotational principal axes of the applied strain. In simple shear, however, the principal components of the contiguity tensor rotate continually during the course of deformation in this study. In the companion article we present the seismic anisotropy resulting from the anisotropic contiguity and the implications for the Earth's lithosphere-asthenosphere boundary.

  14. Revision of FMM-Yukawa: An adaptive fast multipole method for screened Coulomb interactions

    NASA Astrophysics Data System (ADS)

    Zhang, Bo; Huang, Jingfang; Pitsianis, Nikos P.; Sun, Xiaobai

    2010-12-01

    FMM-YUKAWA is a mathematical software package primarily for rapid evaluation of the screened Coulomb interactions of N particles in three dimensional space. Since its release, we have revised and re-organized the data structure, software architecture, and user interface, for the purpose of enabling more flexible, broader and easier use of the package. The package and its documentation are available at http://www.fastmultipole.org/, along with a few other closely related mathematical software packages. New version program summaryProgram title: FMM-Yukawa Catalogue identifier: AEEQ_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEQ_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU GPL 2.0 No. of lines in distributed program, including test data, etc.: 78 704 No. of bytes in distributed program, including test data, etc.: 854 265 Distribution format: tar.gz Programming language: FORTRAN 77, FORTRAN 90, and C. Requires gcc and gfortran version 4.4.3 or later Computer: All Operating system: Any Classification: 4.8, 4.12 Catalogue identifier of previous version: AEEQ_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2331 Does the new version supersede the previous version?: Yes Nature of problem: To evaluate the screened Coulomb potential and force field of N charged particles, and to evaluate a convolution type integral where the Green's function is the fundamental solution of the modified Helmholtz equation. Solution method: The new version of fast multipole method (FMM) that diagonalizes the multipole-to-local translation operator is applied with the tree structure adaptive to sample particle locations. Reasons for new version: To handle much larger particle ensembles, to enable the iterative use of the subroutines in a solver, and to remove potential contention in assignments for parallelization. Summary of revisions: The software package FMM-Yukawa has been

  15. Multilevel fast multipole algorithm for elastic wave scattering by large three-dimensional objects

    NASA Astrophysics Data System (ADS)

    Tong, Mei Song; Chew, Weng Cho

    2009-02-01

    Multilevel fast multipole algorithm (MLFMA) is developed for solving elastic wave scattering by large three-dimensional (3D) objects. Since the governing set of boundary integral equations (BIE) for the problem includes both compressional and shear waves with different wave numbers in one medium, the double-tree structure for each medium is used in the MLFMA implementation. When both the object and surrounding media are elastic, four wave numbers in total and thus four FMA trees are involved. We employ Nyström method to discretize the BIE and generate the corresponding matrix equation. The MLFMA is used to accelerate the solution process by reducing the complexity of matrix-vector product from O(N2) to O(NlogN) in iterative solvers. The multiple-tree structure differs from the single-tree frame in electromagnetics (EM) and acoustics, and greatly complicates the MLFMA implementation due to the different definitions for well-separated groups in different FMA trees. Our Nyström method has made use of the cancellation of leading terms in the series expansion of integral kernels to handle hyper singularities in near terms. This feature is kept in the MLFMA by seeking the common near patches in different FMA trees and treating the involved near terms synergistically. Due to the high cost of the multiple-tree structure, our numerical examples show that we can only solve the elastic wave scattering problems with 0.3-0.4 millions of unknowns on our Dell Precision 690 workstation using one core.

  16. GPU-accelerated indirect boundary element method for voxel model analyses with fast multipole method

    NASA Astrophysics Data System (ADS)

    Hamada, Shoji

    2011-05-01

    An indirect boundary element method (BEM) that uses the fast multipole method (FMM) was accelerated using graphics processing units (GPUs) to reduce the time required to calculate a three-dimensional electrostatic field. The BEM is designed to handle cubic voxel models and is specialized to consider square voxel walls as boundary surface elements. The FMM handles the interactions among the surface charge elements and directly outputs surface integrals of the fields over each individual element. The CPU code was originally developed for field analysis in human voxel models derived from anatomical images. FMM processes are programmed using the NVIDIA Compute Unified Device Architecture (CUDA) with double-precision floating-point arithmetic on the basis of a shared pseudocode template. The electric field induced by DC-current application between two electrodes is calculated for two models with 499,629 (model 1) and 1,458,813 (model 2) surface elements. The calculation times were measured with a four-GPU configuration (two NVIDIA GTX295 cards) with four CPU cores (an Intel Core i7-975 processor). The times required by a linear system solver are 31 s and 186 s for models 1 and 2, respectively. The speed-up ratios of the FMM range from 5.9 to 8.2 for model 1 and from 5.0 to 5.6 for model 2. The calculation speed for element-interaction in this BEM analysis was comparable to that of particle-interaction using FMM on a GPU.

  17. Preinflationary and inflationary fast-roll eras and their signatures in the low CMB multipoles

    SciTech Connect

    Destri, C.; Vega, H. J. de; Sanchez, N. G.

    2010-03-15

    the fall to the center. Precisely, the fluctuations exhibit logarithmic behavior describing the fall to t=t{sub *}. The power spectrum gets dynamically modified by the effect of the fast-roll eras and the choice of Bunch-Davies initial conditions at a finite time through the transfer function D(k) of initial conditions. The power spectrum vanishes at k=0.D(k) presents a first peak for k{approx}2/{eta}{sub 0} ({eta}{sub 0} being the conformal initial time), then oscillates with decreasing amplitude and vanishes asymptotically for k{yields}{infinity}. The transfer function D(k) affects the low cosmic microwave background multipoles C{sub l}: the change {Delta}C{sub l}/C{sub l} for 1{<=}l{<=}5 is computed as a function of the starting instant of the fluctuations t{sub 0}. Cosmic microwave background quadrupole observations indicate large suppressions, which are well reproduced for the range t{sub 0}-t{sub *} > or approx. 0.05/m{approx_equal}10 100t{sub Planck}.

  18. Fast Multipole Method for the 3D Stokes Flow: Truncation Error Analysis and Asymptotic Complexity

    SciTech Connect

    Selmi, Hassib; Hamda, Hatem; El Asmi, Lassaad

    2007-09-06

    This work introduces new functions based on the spherical harmonic and the solid harmonic which be used to construct a multipole development for the 3D Stokes problem, in order to reduce the operations costs in the BEM method. We show that the major properties of those functions are inherited from the solid harmonics. The contribution of this paper is the introduction of new formulas that serves to calculate the multipole moments and the transfer functions that are necessar for the schemes of order O(NlogN). Moreover, new translations formulas were introduced to obtain O(N) scheme. The error truncation of the resulting scheme is discussed.

  19. AN EFFICIENT HIGHER-ORDER FAST MULTIPOLE BOUNDARY ELEMENT SOLUTION FOR POISSON-BOLTZMANN BASED MOLECULAR ELECTROSTATICS

    PubMed Central

    Bajaj, Chandrajit; Chen, Shun-Chuan; Rand, Alexander

    2011-01-01

    In order to compute polarization energy of biomolecules, we describe a boundary element approach to solving the linearized Poisson-Boltzmann equation. Our approach combines several important features including the derivative boundary formulation of the problem and a smooth approximation of the molecular surface based on the algebraic spline molecular surface. State of the art software for numerical linear algebra and the kernel independent fast multipole method is used for both simplicity and efficiency of our implementation. We perform a variety of computational experiments, testing our method on a number of actual proteins involved in molecular docking and demonstrating the effectiveness of our solver for computing molecular polarization energy. PMID:21660123

  20. Load Balancing and Data Locality in the Parallelization of the Fast Multipole Algorithm

    NASA Astrophysics Data System (ADS)

    Banicescu, Ioana

    Scientific problems are often irregular, large and computationally intensive. Efficient parallel implementations of algorithms that are employed in finding solutions to these problems play an important role in the development of science. This thesis studies the parallelization of a certain class of irregular scientific problems, the N -body problem, using a classical hierarchical algorithm: the Fast Multipole Algorithm (FMA). Hierarchical N-body algorithms in general, and the FMA in particular, are amenable to parallel execution. However, performance gains are difficult to obtain, due to load imbalances that are primarily caused by the irregular distribution of bodies and of computation domains. Understanding application characteristics is essential for obtaining high performance implementations on parallel machines. After surveying the available parallelism in the FMA, we address the problem of exploiting this parallelism with partitioning and scheduling techniques that optimally map it onto a parallel machine, the KSR1. The KSR1 is a parallel shared address-space machine with a hierarchical cache-only architecture. The tension between maintaining data locality and balancing processor loads requires a scheduling scheme that combines static techniques (that exploit data locality) with dynamic techniques (that improve load balancing). An effective combined scheduling scheme that balances processor loads and maintains locality, by exploiting self-similarity properties of fractals, is Fractiling. Fractiling is based on a probabilistic analysis. It thus accommodates load imbalances caused by predictable events (such as irregular data) as well as unpredictable events (such as data access latency). Fractiling adapts to algorithmic and system induced load imbalances while maximizing data locality. We used Fractiling to schedule a parallel FMA on the KSR1. Our parallel 2-d and 3-d FMA implementations were run using uniform and nonuniform data set distributions under a

  1. Accuracy of the fast multipole boundary element method with quadratic elements in the analysis of 3D porous structures

    NASA Astrophysics Data System (ADS)

    Ptaszny, Jacek

    2015-09-01

    In this work, a fast multipole boundary element method for 3D elasticity problem was developed by the application of the fast multipole algorithm and isoparametric 8-node boundary elements with quadratic shape functions. The problem is described by the boundary integral equation involving the Kelvin solutions. In order to keep the numerical integration error on appropriate level, an adaptive method with subdivision of boundary elements into subelements, described in the literature, was applied. An extension of the neighbour list of boundary element clusters, corresponding to near-field computations, was proposed in order to reduce the truncation error of expansions in problems with high stress concentration. Efficiency of the method is illustrated by numerical examples including a solid with single spherical cavity, solids with two interacting spherical cavities, and numerical homogenization of solids with cubic arrangement of spherical cavities. All results agree with analytical models available in the literature. The examples show that the method can be applied to the analysis of porous structures.

  2. Robust Diagnosis Method Based on Parameter Estimation for an Interturn Short-Circuit Fault in Multipole PMSM under High-Speed Operation

    PubMed Central

    Lee, Jewon; Moon, Seokbae; Jeong, Hyeyun; Kim, Sang Woo

    2015-01-01

    This paper proposes a diagnosis method for a multipole permanent magnet synchronous motor (PMSM) under an interturn short circuit fault. Previous works in this area have suffered from the uncertainties of the PMSM parameters, which can lead to misdiagnosis. The proposed method estimates the q-axis inductance (Lq) of the faulty PMSM to solve this problem. The proposed method also estimates the faulty phase and the value of G, which serves as an index of the severity of the fault. The q-axis current is used to estimate the faulty phase, the values of G and Lq. For this reason, two open-loop observers and an optimization method based on a particle-swarm are implemented. The q-axis current of a healthy PMSM is estimated by the open-loop observer with the parameters of a healthy PMSM. The Lq estimation significantly compensates for the estimation errors in high-speed operation. The experimental results demonstrate that the proposed method can estimate the faulty phase, G, and Lq besides exhibiting robustness against parameter uncertainties. PMID:26610507

  3. Robust Diagnosis Method Based on Parameter Estimation for an Interturn Short-Circuit Fault in Multipole PMSM under High-Speed Operation.

    PubMed

    Lee, Jewon; Moon, Seokbae; Jeong, Hyeyun; Kim, Sang Woo

    2015-11-20

    This paper proposes a diagnosis method for a multipole permanent magnet synchronous motor (PMSM) under an interturn short circuit fault. Previous works in this area have suffered from the uncertainties of the PMSM parameters, which can lead to misdiagnosis. The proposed method estimates the q-axis inductance (Lq) of the faulty PMSM to solve this problem. The proposed method also estimates the faulty phase and the value of G, which serves as an index of the severity of the fault. The q-axis current is used to estimate the faulty phase, the values of G and Lq. For this reason, two open-loop observers and an optimization method based on a particle-swarm are implemented. The q-axis current of a healthy PMSM is estimated by the open-loop observer with the parameters of a healthy PMSM. The Lq estimation significantly compensates for the estimation errors in high-speed operation. The experimental results demonstrate that the proposed method can estimate the faulty phase, G, and Lq besides exhibiting robustness against parameter uncertainties.

  4. Analysis and Implementation of Particle-to-Particle (P2P) Graphics Processor Unit (GPU) Kernel for Black-Box Adaptive Fast Multipole Method

    DTIC Science & Technology

    2015-06-01

    ARL-TR-7315 ● JUNE 2015 US Army Research Laboratory Analysis and Implementation of Particle -to- Particle (P2P) Graphics Processor... Particle -to- Particle (P2P) Graphics Processor Unit (GPU) Kernel for Black-Box Adaptive Fast Multipole Method by Richard H Haney and Dale Shires...

  5. Message-passing implementation of the data diffusion communication model in fast multipole methods: large scale biomolecular simulations.

    PubMed

    Kurzak, Jakub; Pettitt, B Montgomery

    2008-01-01

    Biomolecular simulations require increasingly efficient parallel codes. We present an efficient communication algorithm for irregular problems exhibiting an all-to-many communication pattern. The algorithm is developed using message passing on distributed memory machines and assumes explicit knowledge of the interconnection topology. The algorithm maximizes locality of interprocessor communication by adopting to an arbitrary interconnection topology and at the same time takes multiprocessor nodes into account. The solution is incorporated into our implementation of the fast multipole method with periodic boundary conditions used for molecular dynamics simulations, but we believe it generalizes to many algorithms demonstrating an all-to-many communication pattern. We show that an irregular algorithm can be forced to behave like a systolic algorithm.

  6. Combined fast multipole-QR compression technique for solving electrically small to large structures for broadband applications

    NASA Technical Reports Server (NTRS)

    Jandhyala, Vikram (Inventor); Chowdhury, Indranil (Inventor)

    2011-01-01

    An approach that efficiently solves for a desired parameter of a system or device that can include both electrically large fast multipole method (FMM) elements, and electrically small QR elements. The system or device is setup as an oct-tree structure that can include regions of both the FMM type and the QR type. An iterative solver is then used to determine a first matrix vector product for any electrically large elements, and a second matrix vector product for any electrically small elements that are included in the structure. These matrix vector products for the electrically large elements and the electrically small elements are combined, and a net delta for a combination of the matrix vector products is determined. The iteration continues until a net delta is obtained that is within predefined limits. The matrix vector products that were last obtained are used to solve for the desired parameter.

  7. Application of the inverse fast multipole method as a preconditioner in a 3D Helmholtz boundary element method

    NASA Astrophysics Data System (ADS)

    Takahashi, Toru; Coulier, Pieter; Darve, Eric

    2017-07-01

    We investigate an efficient preconditioning of iterative methods (such as GMRES) for solving dense linear systems Ax = b that follow from a boundary element method (BEM) for the 3D Helmholtz equation, focusing on the low-frequency regime. While matrix-vector products in GMRES can be accelerated through the low-frequency fast multipole method (LFFMM), the BEM often remains computationally expensive due to the large number of GMRES iterations. We propose the application of the inverse fast multipole method (IFMM) as a preconditioner to accelerate the convergence of GMRES. The IFMM is in essence an approximate direct solver that uses a multilevel hierarchical decomposition and low-rank approximations. The proposed IFMM-based preconditioning has a tunable parameter ε that balances the cost to construct a preconditioner M, which is an approximation of A-1, and the cost to perform the iterative process by means of M. Namely, using a small (respectively, large) value of ε takes a long (respectively, short) time to construct M, while the number of iterations can be small (respectively, large). A comprehensive set of numerical examples involving various boundary value problems with complicated geometries and mixed boundary conditions is presented to validate the efficiency of the proposed method. We show that the IFMM preconditioner (with a nearly optimal ε of 10-2) clearly outperforms some common preconditioners for the BEM, achieving 1.2-10.8 times speed-up of the computations, in particular when the scale of the underlying scatterer is about five wavelengths or more. In addition, the IFMM preconditioner is capable of solving complicated problems (in a reasonable amount of time) that BD preconditioner can not.

  8. An improved fast multipole method for electrostatic potential calculations in a class of coarse-grained molecular simulations

    SciTech Connect

    Poursina, Mohammad; Anderson, Kurt S.

    2014-08-01

    This paper presents a novel algorithm to approximate the long-range electrostatic potential field in the Cartesian coordinates applicable to 3D coarse-grained simulations of biopolymers. In such models, coarse-grained clusters are formed via treating groups of atoms as rigid and/or flexible bodies connected together via kinematic joints. Therefore, multibody dynamic techniques are used to form and solve the equations of motion of such coarse-grained systems. In this article, the approximations for the potential fields due to the interaction between a highly negatively/positively charged pseudo-atom and charged particles, as well as the interaction between clusters of charged particles, are presented. These approximations are expressed in terms of physical and geometrical properties of the bodies such as the entire charge, the location of the center of charge, and the pseudo-inertia tensor about the center of charge of the clusters. Further, a novel substructuring scheme is introduced to implement the presented far-field potential evaluations in a binary tree framework as opposed to the existing quadtree and octree strategies of implementing fast multipole method. Using the presented Lagrangian grids, the electrostatic potential is recursively calculated via sweeping two passes: assembly and disassembly. In the assembly pass, adjacent charged bodies are combined together to form new clusters. Then, the potential field of each cluster due to its interaction with faraway resulting clusters is recursively calculated in the disassembly pass. The method is highly compatible with multibody dynamic schemes to model coarse-grained biopolymers. Since the proposed method takes advantage of constant physical and geometrical properties of rigid clusters, improvement in the overall computational cost is observed comparing to the tradition application of fast multipole method.

  9. An accurate and efficient acoustic eigensolver based on a fast multipole BEM and a contour integral method

    NASA Astrophysics Data System (ADS)

    Zheng, Chang-Jun; Gao, Hai-Feng; Du, Lei; Chen, Hai-Bo; Zhang, Chuanzeng

    2016-01-01

    An accurate numerical solver is developed in this paper for eigenproblems governed by the Helmholtz equation and formulated through the boundary element method. A contour integral method is used to convert the nonlinear eigenproblem into an ordinary eigenproblem, so that eigenvalues can be extracted accurately by solving a set of standard boundary element systems of equations. In order to accelerate the solution procedure, the parameters affecting the accuracy and efficiency of the method are studied and two contour paths are compared. Moreover, a wideband fast multipole method is implemented with a block IDR (s) solver to reduce the overall solution cost of the boundary element systems of equations with multiple right-hand sides. The Burton-Miller formulation is employed to identify the fictitious eigenfrequencies of the interior acoustic problems with multiply connected domains. The actual effect of the Burton-Miller formulation on tackling the fictitious eigenfrequency problem is investigated and the optimal choice of the coupling parameter as α = i / k is confirmed through exterior sphere examples. Furthermore, the numerical eigenvalues obtained by the developed method are compared with the results obtained by the finite element method to show the accuracy and efficiency of the developed method.

  10. Coupling of the ultra-weak variational formulation and an integral representation using a fast multipole method in electromagnetism

    NASA Astrophysics Data System (ADS)

    Darrigrand, E.; Monk, P.

    2007-07-01

    Many different methods have been developed for the solution of the time-harmonic Maxwell equations in exterior domains at high frequency. Volume-based methods have the drawback of needing an artificial boundary far from the obstacle. Integral formulations enable one to avoid this difficulty by solving a problem on the surface of the obstacle. However, integral operators imply dense systems with bad condition numbers. The ultra-weak variational formulation (UWVF) is a volume-based method using plane wave basis functions that allows the use of a coarser mesh in comparison with more classical low order finite element methods. However, the UWVF still involves the problem of the artificial boundary. In this paper, we suggest the use of an integral representation of the unknown field to obtain an exact artificial boundary condition. In this way the distance between the obstacle and the artificial boundary can be reduced. The use of the fast multipole method ensures a low cost for the calculation of various integral operators used in the representation. In this paper we describe the combined algorithm, demonstrate its accuracy on a model problem and discuss the complexity of the algorithm.

  11. Fast multipole boundary element method to calculate head-related transfer functions for a wide frequency range

    PubMed Central

    Kreuzer, Wolfgang; Majdak, Piotr; Chen, Zhengsheng

    2010-01-01

    Head-related transfer functions (HRTFs) play an important role in spatial sound localization. The boundary element method (BEM) can be applied to calculate HRTFs from non-contact visual scans. Because of high computational complexity, HRTF simulations with BEM for the whole head and pinnae have only been performed for frequencies below 10 kHz. In this study, the fast multipole method (FMM) is coupled with BEM to simulate HRTFs for a wide frequency range. The basic approach of the FMM and its implementation are described. A mesh with over 70 000 elements was used to calculate HRTFs for one subject. With this mesh, the method allowed to calculate HRTFs for frequencies up to 35 kHz. Comparison to acoustically-measured HRTFs has been performed for frequencies up to 16 kHz, showing a good congruence below 7 kHz. Simulations with an additional shoulder mesh improved the congruence in the vertical direction. Reduction in the mesh size by 5% resulted in a substantially-worse representation of spectral cues. The effects of temperature and mesh perturbation were negligible. The FMM appears to be a promising approach for HRTF simulations. Further limitations and potential advantages of the FMM-coupled BEM are discussed. PMID:19739742

  12. Quantum slow-roll and quantum fast-roll inflationary initial conditions: CMB quadrupole suppression and further effects on the low CMB multipoles

    SciTech Connect

    Cao, F. J.; Vega, H. J. de; Sanchez, N. G.

    2008-10-15

    Quantum fast-roll initial conditions for the inflaton which are different from the classical fast-roll conditions and from the quantum slow-roll conditions can lead to inflation that lasts long enough. These quantum fast-roll initial conditions for the inflaton allow for kinetic energies of the same order of the potential energies and nonperturbative inflaton modes with nonzero wave numbers. Their evolution starts with a transitory epoch where the redshift due to the expansion succeeds to assemble the quantum excited modes of the inflaton in a homogeneous (zero mode) condensate, and the large value of the Hubble parameter succeeds to overdamp the fast roll of the redshifted inflaton modes. After this transitory stage the effective classical slow-roll epoch is reached. Most of the e-folds are produced during the slow-roll epoch, and we recover the classical slow-roll results for the scalar and tensor metric perturbations plus corrections. These corrections are important if scales which are horizon size today exited the horizon by the end of the transitory stage and, as a consequence, the lower cosmic microwave background (CMB) multipoles get suppressed or enhanced. Both for scalar and tensor metric perturbations, fast roll leads to a suppression of the amplitude of the perturbations (and of the low CMB multipoles), while the quantum precondensate epoch gives an enhancement of the amplitude of the perturbations (and of the low CMB multipoles). These two types of corrections can compete and combine in a scale dependent manner. They turn out to be smaller in new inflation than in chaotic inflation. These corrections arise as natural consequences of the quantum nonperturbative inflaton dynamics, and can allow a further improvement of the fitting of inflation plus the {lambda}CMB model to the observed CMB spectra. In addition, the corrections to the tensor metric perturbations will provide an independent test of this model. Thus, the effects of quantum inflaton fast

  13. The differential algebra based multiple level fast multipole algorithm for 3D space charge field calculation and photoemission simulation

    DOE PAGES

    None, None

    2015-09-28

    Coulomb interaction between charged particles inside a bunch is one of the most importance collective effects in beam dynamics, becoming even more significant as the energy of the particle beam is lowered to accommodate analytical and low-Z material imaging purposes such as in the time resolved Ultrafast Electron Microscope (UEM) development currently underway at Michigan State University. In addition, space charge effects are the key limiting factor in the development of ultrafast atomic resolution electron imaging and diffraction technologies and are also correlated with an irreversible growth in rms beam emittance due to fluctuating components of the nonlinear electron dynamics.more » In the short pulse regime used in the UEM, space charge effects also lead to virtual cathode formation in which the negative charge of the electrons emitted at earlier times, combined with the attractive surface field, hinders further emission of particles and causes a degradation of the pulse properties. Space charge and virtual cathode effects and their remediation are core issues for the development of the next generation of high-brightness UEMs. Since the analytical models are only applicable for special cases, numerical simulations, in addition to experiments, are usually necessary to accurately understand the space charge effect. In this paper we will introduce a grid-free differential algebra based multiple level fast multipole algorithm, which calculates the 3D space charge field for n charged particles in arbitrary distribution with an efficiency of O(n), and the implementation of the algorithm to a simulation code for space charge dominated photoemission processes.« less

  14. The differential algebra based multiple level fast multipole algorithm for 3D space charge field calculation and photoemission simulation

    SciTech Connect

    None, None

    2015-09-28

    Coulomb interaction between charged particles inside a bunch is one of the most importance collective effects in beam dynamics, becoming even more significant as the energy of the particle beam is lowered to accommodate analytical and low-Z material imaging purposes such as in the time resolved Ultrafast Electron Microscope (UEM) development currently underway at Michigan State University. In addition, space charge effects are the key limiting factor in the development of ultrafast atomic resolution electron imaging and diffraction technologies and are also correlated with an irreversible growth in rms beam emittance due to fluctuating components of the nonlinear electron dynamics. In the short pulse regime used in the UEM, space charge effects also lead to virtual cathode formation in which the negative charge of the electrons emitted at earlier times, combined with the attractive surface field, hinders further emission of particles and causes a degradation of the pulse properties. Space charge and virtual cathode effects and their remediation are core issues for the development of the next generation of high-brightness UEMs. Since the analytical models are only applicable for special cases, numerical simulations, in addition to experiments, are usually necessary to accurately understand the space charge effect. In this paper we will introduce a grid-free differential algebra based multiple level fast multipole algorithm, which calculates the 3D space charge field for n charged particles in arbitrary distribution with an efficiency of O(n), and the implementation of the algorithm to a simulation code for space charge dominated photoemission processes.

  15. Computation of scattering matrix elements of large and complex shaped absorbing particles with multilevel fast multipole algorithm

    NASA Astrophysics Data System (ADS)

    Wu, Yueqian; Yang, Minglin; Sheng, Xinqing; Ren, Kuan Fang

    2015-05-01

    Light scattering properties of absorbing particles, such as the mineral dusts, attract a wide attention due to its importance in geophysical and environment researches. Due to the absorbing effect, light scattering properties of particles with absorption differ from those without absorption. Simple shaped absorbing particles such as spheres and spheroids have been well studied with different methods but little work on large complex shaped particles has been reported. In this paper, the surface Integral Equation (SIE) with Multilevel Fast Multipole Algorithm (MLFMA) is applied to study scattering properties of large non-spherical absorbing particles. SIEs are carefully discretized with piecewise linear basis functions on triangle patches to model whole surface of the particle, hence computation resource needs increase much more slowly with the particle size parameter than the volume discretized methods. To improve further its capability, MLFMA is well parallelized with Message Passing Interface (MPI) on distributed memory computer platform. Without loss of generality, we choose the computation of scattering matrix elements of absorbing dust particles as an example. The comparison of the scattering matrix elements computed by our method and the discrete dipole approximation method (DDA) for an ellipsoid dust particle shows that the precision of our method is very good. The scattering matrix elements of large ellipsoid dusts with different aspect ratios and size parameters are computed. To show the capability of the presented algorithm for complex shaped particles, scattering by asymmetry Chebyshev particle with size parameter larger than 600 of complex refractive index m = 1.555 + 0.004 i and different orientations are studied.

  16. Fast Multipole Methods for Three-Dimensional N-body Problems

    NASA Technical Reports Server (NTRS)

    Koumoutsakos, P.

    1995-01-01

    We are developing computational tools for the simulations of three-dimensional flows past bodies undergoing arbitrary motions. High resolution viscous vortex methods have been developed that allow for extended simulations of two-dimensional configurations such as vortex generators. Our objective is to extend this methodology to three dimensions and develop a robust computational scheme for the simulation of such flows. A fundamental issue in the use of vortex methods is the ability of employing efficiently large numbers of computational elements to resolve the large range of scales that exist in complex flows. The traditional cost of the method scales as Omicron (N(sup 2)) as the N computational elements/particles induce velocities at each other, making the method unacceptable for simulations involving more than a few tens of thousands of particles. In the last decade fast methods have been developed that have operation counts of Omicron (N log N) or Omicron (N) (referred to as BH and GR respectively) depending on the details of the algorithm. These methods are based on the observation that the effect of a cluster of particles at a certain distance may be approximated by a finite series expansion. In order to exploit this observation we need to decompose the element population spatially into clusters of particles and build a hierarchy of clusters (a tree data structure) - smaller neighboring clusters combine to form a cluster of the next size up in the hierarchy and so on. This hierarchy of clusters allows one to determine efficiently when the approximation is valid. This algorithm is an N-body solver that appears in many fields of engineering and science. Some examples of its diverse use are in astrophysics, molecular dynamics, micro-magnetics, boundary element simulations of electromagnetic problems, and computer animation. More recently these N-body solvers have been implemented and applied in simulations involving vortex methods. Koumoutsakos and Leonard (1995

  17. An optimized fast image resizing method based on content-aware

    NASA Astrophysics Data System (ADS)

    Lu, Yan; Gao, Kun; Wang, Kewang; Xu, Tingfa

    2014-11-01

    In traditional image resizing theory based on interpolation, the prominent object may cause distortion, and the image resizing method based on content-aware has become a research focus in image processing because the prominent content and structural features of images are considered in this method. In this paper, we present an optimized fast image resizing method based on content-aware. Firstly, an appropriate energy function model is constructed on the basis of image meshes, and multiple energy constraint templates are established. In addition, this paper deducts the image saliency constraints, and then the problem of image resizing is used to reformulate a kind of convex quadratic program task. Secondly, a method based on neural network is presented in solving the problem of convex quadratic program. The corresponding neural network model is constructed; moreover, some sufficient conditions of the neural network stability are given. Compared with the traditional numerical algorithm such as iterative method, the neural network method is essentially parallel and distributed, which can expedite the calculation speed. Finally, the effects of image resizing by the proposed method and traditional image resizing method based on interpolation are compared by adopting MATLAB software. Experiment results show that this method has a higher performance of identifying the prominent object, and the prominent features can be preserved effectively after the image is resized. It also has the advantages of high portability and good real-time performance with low visual distortion.

  18. A line integration method for the treatment of 3D domain integrals and accelerated by the fast multipole method in the BEM

    NASA Astrophysics Data System (ADS)

    Wang, Qiao; Zhou, Wei; Cheng, Yonggang; Ma, Gang; Chang, Xiaolin

    2017-04-01

    A line integration method (LIM) is proposed to calculate the domain integrals for 3D problems. In the proposed method, the domain integrals are transformed into boundary integrals and only line integrals on straight lines are needed to be computed. A background cell structure is applied to further simplify the line integrals and improve the accuracy. The method creates elements only on the boundary, and the integral lines are created from the boundary elements. The procedure is quite suitable for the boundary element method, and we have applied it to 3D situations. Directly applying the method is time-consuming since the complexity of the computational time is O( NM), where N and M are the numbers of nodes and lines, respectively. To overcome this problem, the fast multipole method is used with the LIM for large-scale computation. The numerical results show that the proposed method is efficient and accurate.

  19. Development of hardware accelerator for molecular dynamics simulations: a computation board that calculates nonbonded interactions in cooperation with fast multipole method.

    PubMed

    Amisaki, Takashi; Toyoda, Shinjiro; Miyagawa, Hiroh; Kitamura, Kunihiro

    2003-04-15

    Evaluation of long-range Coulombic interactions still represents a bottleneck in the molecular dynamics (MD) simulations of biological macromolecules. Despite the advent of sophisticated fast algorithms, such as the fast multipole method (FMM), accurate simulations still demand a great amount of computation time due to the accuracy/speed trade-off inherently involved in these algorithms. Unless higher order multipole expansions, which are extremely expensive to evaluate, are employed, a large amount of the execution time is still spent in directly calculating particle-particle interactions within the nearby region of each particle. To reduce this execution time for pair interactions, we developed a computation unit (board), called MD-Engine II, that calculates nonbonded pairwise interactions using a specially designed hardware. Four custom arithmetic-processors and a processor for memory manipulation ("particle processor") are mounted on the computation board. The arithmetic processors are responsible for calculation of the pair interactions. The particle processor plays a central role in realizing efficient cooperation with the FMM. The results of a series of 50-ps MD simulations of a protein-water system (50,764 atoms) indicated that a more stringent setting of accuracy in FMM computation, compared with those previously reported, was required for accurate simulations over long time periods. Such a level of accuracy was efficiently achieved using the cooperative calculations of the FMM and MD-Engine II. On an Alpha 21264 PC, the FMM computation at a moderate but tolerable level of accuracy was accelerated by a factor of 16.0 using three boards. At a high level of accuracy, the cooperative calculation achieved a 22.7-fold acceleration over the corresponding conventional FMM calculation. In the cooperative calculations of the FMM and MD-Engine II, it was possible to achieve more accurate computation at a comparable execution time by incorporating larger nearby

  20. A fast image retrieval method based on SVM and imbalanced samples in filtering multimedia message spam

    NASA Astrophysics Data System (ADS)

    Chen, Zhang; Peng, Zhenming; Peng, Lingbing; Liao, Dongyi; He, Xin

    2011-11-01

    With the swift and violent development of the Multimedia Messaging Service (MMS), it becomes an urgent task to filter the Multimedia Message (MM) spam effectively in real-time. For the fact that most MMs contain images or videos, a method based on retrieving images is given in this paper for filtering MM spam. The detection method used in this paper is a combination of skin-color detection, texture detection, and face detection, and the classifier for this imbalanced problem is a very fast multi-classification combining Support vector machine (SVM) with unilateral binary decision tree. The experiments on 3 test sets show that the proposed method is effective, with the interception rate up to 60% and the average detection time for each image less than 1 second.

  1. Multipole Metamaterials

    NASA Astrophysics Data System (ADS)

    Petschulat, Joerg; Rockstuhl, Carsten; Menzel, Christoph; Chipouline, Arkadi; Tünnermann, Andreas; Lederer, Falk; Pertsch, Thomas

    2012-12-01

    Optical properties of plasmonic nanostructures and metamaterials are often accessed by evaluating their interaction with light by means of rigorous numerical methods. Such analysis allows the reliable prediction of any measurable quantity, whereas insights into the physical mechanisms that govern the observable effects require an intense interpretation of these quantities. Therefore, analytical methods are required that simplify the description of plasmonic entities to a certain extent but yet allow the disclosure of their physical peculiarities. We outline in this chapter the basics of such an analytical model which we coined the multipole approach to metamaterials. In this parametric model the elementary constituents that form plasmonic nanostructures are conceptually replaced by coupled dipoles. By describing the evolution of these dipoles in terms of differential equations, we disclose the dynamics of complex nanostructures. Furthermore, by introducing averaged quantities derived from the dipole dynamics, such as an electric and magnetic dipole and an electric quadrupole density, the light propagation in a medium comprising a dense array of these nanostructures is fully accessible. This contribution is written with the intention to familiarize readers with this framework and to allow its application to many related problem that may emerge in the field of plasmonics and metamaterials.

  2. Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning.

    PubMed

    Handley, Chris M; Hawe, Glenn I; Kell, Douglas B; Popelier, Paul L A

    2009-08-14

    To model liquid water correctly and to reproduce its structural, dynamic and thermodynamic properties warrants models that account accurately for electronic polarisation. We have previously demonstrated that polarisation can be represented by fluctuating multipole moments (derived by quantum chemical topology) predicted by multilayer perceptrons (MLPs) in response to the local structure of the cluster. Here we further develop this methodology of modeling polarisation enabling control of the balance between accuracy, in terms of errors in Coulomb energy and computing time. First, the predictive ability and speed of two additional machine learning methods, radial basis function neural networks (RBFNN) and Kriging, are assessed with respect to our previous MLP based polarisable water models, for water dimer, trimer, tetramer, pentamer and hexamer clusters. Compared to MLPs, we find that RBFNNs achieve a 14-26% decrease in median Coulomb energy error, with a factor 2.5-3 slowdown in speed, whilst Kriging achieves a 40-67% decrease in median energy error with a 6.5-8.5 factor slowdown in speed. Then, these compromises between accuracy and speed are improved upon through a simple multi-objective optimisation to identify Pareto-optimal combinations. Compared to the Kriging results, combinations are found that are no less accurate (at the 90th energy error percentile), yet are 58% faster for the dimer, and 26% faster for the pentamer.

  3. Simple and fast rail wear measurement method based on structured light

    NASA Astrophysics Data System (ADS)

    Liu, Zhen; Sun, Junhua; Wang, Heng; Zhang, Guangjun

    2011-11-01

    In this paper, a fast and accurate rail wear measurement method based on simple equipments is presented. The inner rail profile is measured by a line structured light vision sensor. Using the centers of the big and small circle from the rail waist profile as control points, the measured rail profile is registered to the reference profile. The rail wear, including the vertical and horizontal rail wear, is computed by comparing the registered measured profile with the reference profile. The method has three key contributions: (1) the rail waist light stripe center points in the images are located fast and accurately by first tracking the region containing the rail waist light stripe using the Kalman filter and then computing the sub-pixel precision image coordinates by Hessian matrix at pixels. (2) The rail waist profile is segmented automatically into arcs of big and small circles by thresholding the normal angle curve of the measured rail waist profile. The centers of the two circles are used as control points for registering the measured rail profile to the reference profile. (3) The fast location of rail wear points in the images is realized by projecting the rail wear constraint points to the image, which simplifies the problem of computing rail wear from 2d image processing to 1d searching along the line segment connecting two rail wear constraint points. Experiments show that the proposed method can achieve 500 fps measurement frequency. At a train speed of 350 km/h, the interval between two consecutive measurements is about 190 mm. The system is tested on a real running train, and the measurement results are compared with those rail wear measured manually by special gage. The RMS errors of vertical and horizontal rail wears are 0.34 and 0.30 mm, respectively.

  4. Boundary element solutions for broad-band 3-D geo-electromagnetic problems accelerated by an adaptive multilevel fast multipole method

    NASA Astrophysics Data System (ADS)

    Ren, Zhengyong; Kalscheuer, Thomas; Greenhalgh, Stewart; Maurer, Hansruedi

    2013-02-01

    We have developed a generalized and stable surface integral formula for 3-D uniform inducing field and plane wave electromagnetic induction problems, which works reliably over a wide frequency range. Vector surface electric currents and magnetic currents, scalar surface electric charges and magnetic charges are treated as the variables. This surface integral formula is successfully applied to compute the electromagnetic responses of 3-D topography to low frequency magnetotelluric and high frequency radio-magnetotelluric fields. The standard boundary element method which is used to solve this surface integral formula quickly exceeds the memory capacity of modern computers for problems involving hundreds of thousands of unknowns. To make the surface integral formulation applicable and capable of dealing with large-scale 3-D geo-electromagnetic problems, we have developed a matrix-free adaptive multilevel fast multipole boundary element solver. By means of the fast multipole approach, the time-complexity of solving the final system of linear equations is reduced to O(m log m) and the memory cost is reduced to O(m), where m is the number of unknowns. The analytical solutions for a half-space model were used to verify our numerical solutions over the frequency range 0.001-300 kHz. In addition, our numerical solution shows excellent agreement with a published numerical solution for an edge-based finite-element method on a trapezoidal hill model at a frequency of 2 Hz. Then, a high frequency simulation for a similar trapezoidal hill model was used to study the effects of displacement currents in the radio-magnetotelluric frequency range. Finally, the newly developed algorithm was applied to study the effect of moderate topography and to evaluate the applicability of a 2-D RMT inversion code that assumes a flat air-Earth interface, on RMT field data collected at Smørgrav, southern Norway. This paper constitutes the first part of a hybrid boundary element-finite element

  5. Fast optimization method based on the diffuser dot density for uniformity of the backlight module.

    PubMed

    Huang, Bing-Le; Guo, Tai-Liang

    2016-02-20

    A fast optimization method based on the diffuser dot density (DDD) for uniformity of the backlight module (BLM) is proposed in the paper. First, the relationship between the efficiency of the light emerging and the DDD is analyzed, and then a simulation model that is employed to acquire a serial of simulating data is constructed. Second, a mathematic method to profit the relationship is adopted, and a polynomial relationship is derived. Finally, an algorithm to adjust the DDD and optimize the uniformity of the BLM based on the DDD is constructed. The simulation results prove that only by three times optimization, the uniformity of the BLM can reach 85.6%, and the experimental result indicates that the algorithm proposed in the paper can improve the uniformity rapidly. The final experimental result is that the uniformity of the third optimization reaches 77.4%, which satisfies the target 75% in the phase of designing the BLM. Compared to the conventional optimization method, the method can speed up the procedure and lower the expense of developing the BLM in fabricating the liquid-crystal display.

  6. An O(N) and parallel approach to integral problems by a kernel-independent fast multipole method: Application to polarization and magnetization of interacting particles

    DOE PAGES

    Jiang, Xikai; Li, Jiyuan; Zhao, Xujun; ...

    2016-08-10

    Large classes of materials systems in physics and engineering are governed by magnetic and electrostatic interactions. Continuum or mesoscale descriptions of such systems can be cast in terms of integral equations, whose direct computational evaluation requires O(N2) operations, where N is the number of unknowns. Such a scaling, which arises from the many-body nature of the relevant Green's function, has precluded wide-spread adoption of integral methods for solution of large-scale scientific and engineering problems. In this work, a parallel computational approach is presented that relies on using scalable open source libraries and utilizes a kernel-independent Fast Multipole Method (FMM) tomore » evaluate the integrals in O(N) operations, with O(N) memory cost, thereby substantially improving the scalability and efficiency of computational integral methods. We demonstrate the accuracy, efficiency, and scalability of our approach in the context of two examples. In the first, we solve a boundary value problem for a ferroelectric/ferromagnetic volume in free space. In the second, we solve an electrostatic problem involving polarizable dielectric bodies in an unbounded dielectric medium. Lastly, the results from these test cases show that our proposed parallel approach, which is built on a kernel-independent FMM, can enable highly efficient and accurate simulations and allow for considerable flexibility in a broad range of applications.« less

  7. An O(N) and parallel approach to integral problems by a kernel-independent fast multipole method: Application to polarization and magnetization of interacting particles

    NASA Astrophysics Data System (ADS)

    Jiang, Xikai; Li, Jiyuan; Zhao, Xujun; Qin, Jian; Karpeev, Dmitry; Hernandez-Ortiz, Juan; de Pablo, Juan J.; Heinonen, Olle

    2016-08-01

    Large classes of materials systems in physics and engineering are governed by magnetic and electrostatic interactions. Continuum or mesoscale descriptions of such systems can be cast in terms of integral equations, whose direct computational evaluation requires O(N2) operations, where N is the number of unknowns. Such a scaling, which arises from the many-body nature of the relevant Green's function, has precluded wide-spread adoption of integral methods for solution of large-scale scientific and engineering problems. In this work, a parallel computational approach is presented that relies on using scalable open source libraries and utilizes a kernel-independent Fast Multipole Method (FMM) to evaluate the integrals in O(N) operations, with O(N) memory cost, thereby substantially improving the scalability and efficiency of computational integral methods. We demonstrate the accuracy, efficiency, and scalability of our approach in the context of two examples. In the first, we solve a boundary value problem for a ferroelectric/ferromagnetic volume in free space. In the second, we solve an electrostatic problem involving polarizable dielectric bodies in an unbounded dielectric medium. The results from these test cases show that our proposed parallel approach, which is built on a kernel-independent FMM, can enable highly efficient and accurate simulations and allow for considerable flexibility in a broad range of applications.

  8. Computation of the head-related transfer function via the fast multipole accelerated boundary element method and its spherical harmonic representation.

    PubMed

    Gumerov, Nail A; O'Donovan, Adam E; Duraiswami, Ramani; Zotkin, Dmitry N

    2010-01-01

    The head-related transfer function (HRTF) is computed using the fast multipole accelerated boundary element method. For efficiency, the HRTF is computed using the reciprocity principle by placing a source at the ear and computing its field. Analysis is presented to modify the boundary value problem accordingly. To compute the HRTF corresponding to different ranges via a single computation, a compact and accurate representation of the HRTF, termed the spherical spectrum, is developed. Computations are reduced to a two stage process, the computation of the spherical spectrum and a subsequent evaluation of the HRTF. This representation allows easy interpolation and range extrapolation of HRTFs. HRTF computations are performed for the range of audible frequencies up to 20 kHz for several models including a sphere, human head models [the Neumann KU-100 ("Fritz") and the Knowles KEMAR ("Kemar") manikins], and head-and-torso model (the Kemar manikin). Comparisons between the different cases are provided. Comparisons with the computational data of other authors and available experimental data are conducted and show satisfactory agreement for the frequencies for which reliable experimental data are available. Results show that, given a good mesh, it is feasible to compute the HRTF over the full audible range on a regular personal computer.

  9. irGPU.proton.Net: Irregular strong charge interaction networks of protonatable groups in protein molecules--a GPU solver using the fast multipole method and statistical thermodynamics.

    PubMed

    Kantardjiev, Alexander A

    2015-04-05

    A cluster of strongly interacting ionization groups in protein molecules with irregular ionization behavior is suggestive for specific structure-function relationship. However, their computational treatment is unconventional (e.g., lack of convergence in naive self-consistent iterative algorithm). The stringent evaluation requires evaluation of Boltzmann averaged statistical mechanics sums and electrostatic energy estimation for each microstate. irGPU: Irregular strong interactions in proteins--a GPU solver is novel solution to a versatile problem in protein biophysics--atypical protonation behavior of coupled groups. The computational severity of the problem is alleviated by parallelization (via GPU kernels) which is applied for the electrostatic interaction evaluation (including explicit electrostatics via the fast multipole method) as well as statistical mechanics sums (partition function) estimation. Special attention is given to the ease of the service and encapsulation of theoretical details without sacrificing rigor of computational procedures. irGPU is not just a solution-in-principle but a promising practical application with potential to entice community into deeper understanding of principles governing biomolecule mechanisms. © 2015 Wiley Periodicals, Inc.

  10. Combining multipole data

    SciTech Connect

    Michelotti, L.

    1987-03-01

    The problem of combining the information from three sets of magnetic field data for dipole magnets is addressed. Three methods for combining multipole data are described which may be useful under possibly different assumptions: multipole feeddown, expansion in orthogonal functions, and fictitious sources. The methods of multipole feeddown and sources were both tried on the magnet data, with the result that the method of sources worked well. (LEW)

  11. Gaussian Multipole Model (GMM)

    PubMed Central

    Elking, Dennis M.; Cisneros, G. Andrés; Piquemal, Jean-Philip; Darden, Thomas A.; Pedersen, Lee G.

    2009-01-01

    An electrostatic model based on charge density is proposed as a model for future force fields. The model is composed of a nucleus and a single Slater-type contracted Gaussian multipole charge density on each atom. The Gaussian multipoles are fit to the electrostatic potential (ESP) calculated at the B3LYP/6-31G* and HF/aug-cc-pVTZ levels of theory and tested by comparing electrostatic dimer energies, inter-molecular density overlap integrals, and permanent molecular multipole moments with their respective ab initio values. For the case of water, the atomic Gaussian multipole moments Qlm are shown to be a smooth function of internal geometry (bond length and bond angle), which can be approximated by a truncated linear Taylor series. In addition, results are given when the Gaussian multipole charge density is applied to a model for exchange-repulsion energy based on the inter-molecular density overlap. PMID:20209077

  12. Multipole model for the electron group functions method.

    PubMed

    Tchougréeff, A L; Tokmachev, A M; Dronskowski, R

    2009-10-22

    Electron groups provide a natural way to introduce local concepts into quantum chemistry, and the wave functions based on the group products can be considered as a framework for constructing efficient computational methods in terms of "observable" parts of molecular systems. The elements of the group wave functions (electronic structure variables) can be optimized by requiring the number of operations proportional to the size of the molecule. This directly leads to computational methods linearly scaling for large molecular systems. In the present work we consider a particular case of such a wave function implemented for the semiempirical NDDO Hamiltonian. The electron groups are expressed in terms of optimized atomic (hybrid) orbitals with chemical bonds described by geminals and the delocalized groups described by Slater determinants (with or without spin restriction). This scheme is very fast by itself but its speed is considerably limited by the computations of the interatomic Coulomb interactions. Here we develop a consistent method based on group functions which uses the multipole scheme for interatomic interactions. The explicit usage of the atomic multipoles makes the method extremely fast, although the numerical efficiency is largely achieved due to the local character of the electron groups involved. We discuss numerical characteristics of the new method as well as its possible parametrization. We apply this method to study dodecahedral water clusters with hydrogen fluoride substitution and base the analysis on the exhaustive calculation of all symmetry-independent hydrogen-bond networks.

  13. Fast Dynamic Meshing Method Based on Delaunay Graph and Inverse Distance Weighting Interpolation

    NASA Astrophysics Data System (ADS)

    Wang, Yibin; Qin, Ning; Zhao, Ning

    2016-06-01

    A novel mesh deformation technique is developed based on the Delaunay graph mapping method and the inverse distance weighting (IDW) interpolation. The algorithm maintains the advantages of the efficiency of Delaunay-graph-mapping mesh deformation while possess the ability for better controlling the near surface mesh quality. The Delaunay graph is used to divide the mesh domain into a number of sub-domains. On each of the sub-domains, the inverse distance weighting interpolation is applied to build a much smaller sized translation matrix between the original mesh and the deformed mesh, resulting a similar efficiency for the mesh deformation as compared to the fast Delaunay graph mapping method. The paper will show how the near-wall mesh quality is controlled and improved by the new method while the computational time is compared with the original Delaunay graph mapping method.

  14. Fast and precise dense grid size measurement method based on coaxial dual optical imaging system

    NASA Astrophysics Data System (ADS)

    Guo, Jiping; Peng, Xiang; Yu, Jiping; Hao, Jian; Diao, Yan; Song, Tao; Li, Ameng; Lu, Xiaowei

    2015-10-01

    Test sieves with dense grid structure are widely used in many fields, accurate gird size calibration is rather critical for success of grading analysis and test sieving. But traditional calibration methods suffer from the disadvantages of low measurement efficiency and shortage of sampling number of grids which could lead to quality judgment risk. Here, a fast and precise test sieve inspection method is presented. Firstly, a coaxial imaging system with low and high optical magnification probe is designed to capture the grid images of the test sieve. Then, a scaling ratio between low and high magnification probes can be obtained by the corresponding grids in captured images. With this, all grid dimensions in low magnification image can be obtained by measuring few corresponding grids in high magnification image with high accuracy. Finally, by scanning the stage of the tri-axis platform of the measuring apparatus, whole surface of the test sieve can be quickly inspected. Experiment results show that the proposed method can measure the test sieves with higher efficiency compare to traditional methods, which can measure 0.15 million grids (gird size 0.1mm) within only 60 seconds, and it can measure grid size range from 20μm to 5mm precisely. In a word, the presented method can calibrate the grid size of test sieve automatically with high efficiency and accuracy. By which, surface evaluation based on statistical method can be effectively implemented, and the quality judgment will be more reasonable.

  15. A fast method based on NESTA to accurately reconstruct CT image from highly undersampled projection measurements.

    PubMed

    He, Zhijie; Qiao, Quanbang; Li, Jun; Huang, Meiping; Zhu, Shouping; Huang, Liyu

    2016-11-22

    The CT image reconstruction algorithm based compressed sensing (CS) can be formulated as an optimization problem that minimizes the total-variation (TV) term constrained by the data fidelity and image nonnegativity. There are a lot of solutions to this problem, but the computational efficiency and reconstructed image quality of these methods still need to be improved. To investigate a faster and more accurate mathematical algorithm to settle TV term minimization problem of CT image reconstruction. A Nesterov's algorithm (NESTA) is a fast and accurate algorithm for solving TV minimization problem, which can be ascribed to the use of most notably Nesterov's smoothing technique and a subtle averaging of sequences of iterates, which has been shown to improve the convergence properties of standard gradient-descent algorithms. In order to demonstrate the superior performance of NESTA on computational efficiency and image quality, a comparison with Simultaneous Algebraic Reconstruction Technique-TV (SART-TV) and Split-Bregman (SpBr) algorithm is made using a digital phantom study and two physical phantom studies from highly undersampled projection measurements. With only 25% of conventional full-scan dose and, NESTA method reduces the average CT number error from 51.76HU to 9.98HU on Shepp-Logan phantom and reduces the average CT number error from 50.13HU to 0.32HU on Catphan 600 phantom. On an anthropomorphic head phantom, the average CT number error is reduced from 84.21HU to 1.01HU in the central uniform area. To the best of our knowledge this is the first work that apply the NESTA method into CT reconstruction based CS. Research shows that this method is of great potential, further studies and optimization are necessary.

  16. Enhancement of the computational efficiency of the near-to-far field mapping in the finite-difference method and ray-by-ray method with the fast multi-pole plane wave expansion approach

    NASA Astrophysics Data System (ADS)

    Tang, Guanglin; Yang, Ping; Sun, Bingqiang; Panetta, R. Lee; Kattawar, George W.

    2016-06-01

    The finite-difference time-domain (FDTD) and ray-by-ray (RBR) methods are techniques used to calculate the optical properties of nonspherical particles for small-to-moderate and large size parameters, respectively. The former is a rigorous method, and the latter is an approximate geometric-physical optics-hybrid method that takes advantage of both high efficiency of the geometric optics approach and high accuracy of the physical optics approach. In these two methods, the far field is calculated by mapping the near field to the far field with consideration of the phase interference. The mapping computation is more time-consuming than the near-field simulation when multiple scattering directions are involved, particularly in the case of the RBR implementation. To overcome the difficulty, in this study the fast multi-pole method is applied to both FDTD and RBR towards accelerating the far-field calculation, without degrading the accuracy of the simulation results.

  17. Cluster-Based Multipolling Sequencing Algorithm for Collecting RFID Data in Wireless LANs

    NASA Astrophysics Data System (ADS)

    Choi, Woo-Yong; Chatterjee, Mainak

    2015-03-01

    With the growing use of RFID (Radio Frequency Identification), it is becoming important to devise ways to read RFID tags in real time. Access points (APs) of IEEE 802.11-based wireless Local Area Networks (LANs) are being integrated with RFID networks that can efficiently collect real-time RFID data. Several schemes, such as multipolling methods based on the dynamic search algorithm and random sequencing, have been proposed. However, as the number of RFID readers associated with an AP increases, it becomes difficult for the dynamic search algorithm to derive the multipolling sequence in real time. Though multipolling methods can eliminate the polling overhead, we still need to enhance the performance of the multipolling methods based on random sequencing. To that extent, we propose a real-time cluster-based multipolling sequencing algorithm that drastically eliminates more than 90% of the polling overhead, particularly so when the dynamic search algorithm fails to derive the multipolling sequence in real time.

  18. Multipole Analysis of Circular Cylindircal Magnetic Systems

    SciTech Connect

    Selvaggi, Jerry P.

    2005-12-01

    This thesis deals with an alternate method for computing the external magnetic field from a circular cylindrical magnetic source. The primary objective is to characterize the magnetic source in terms of its equivalent multipole distribution. This multipole distribution must be valid at points close to the cylindrical source and a spherical multipole expansion is ill-equipped to handle this problem; therefore a new method must be introduced. This method, based upon the free-space Green's function in cylindrical coordinates, is developed as an alternative to the more familiar spherical harmonic expansion. A family of special functions, called the toroidal functions or Q-functions, are found to exhibit the necessary properties for analyzing circular cylindrical geometries. In particular, the toroidal function of zeroth order, which comes from the integral formulation of the free-space Green's function in cylindrical coordinates, is employed to handle magnetic sources which exhibit circular cylindrical symmetry. The toroidal functions, also called Q-functions, are the weighting coefficients in a ''Fourier series-like'' expansion which represents the free-space Green's function. It is also called a toroidal expansion. This expansion can be directly employed in electrostatic, magnetostatic, and electrodynamic problems which exhibit cylindrical symmetry. Also, it is shown that they can be used as an alternative to the Elliptic integral formulation. In fact, anywhere that an Elliptic integral appears, one can replace it with its corresponding Q-function representation. A number of problems, using the toroidal expansion formulation, are analyzed and compared to existing known methods in order to validate the results. Also, the equivalent multipole distribution is found for most of the solved problems along with its corresponding physical interpretation. The main application is to characterize the external magnetic field due to a six-pole permanent magnet motor in terms of

  19. Superconducting multipole corrector magnet

    SciTech Connect

    Kashikhin, Vladimir; /Fermilab

    2004-10-01

    A novel concept of superconducting multipole corrector magnet is discussed. This magnet assembled from 12 identical racetrack type coils and can generate any combination of dipole, quadrupole and sextupole magnetic fields. The coil groups are powered from separate power supplies. In the case of normal dipole, quadrupole and sextupole fields the total field is symmetrical relatively the magnet median plane and there are only five powered separately coil groups. This type multipole corrector magnet was proposed for BTeV, Fermilab project and has following advantages: universal configuration, simple manufacturing and high mechanical stability. The results of magnetic design including the field quality and magnetic forces in comparison with known shell type superconducting correctors are presented.

  20. Multipole plasmonic lattice solitons

    SciTech Connect

    Kou Yao; Ye Fangwei; Chen Xianfeng

    2011-09-15

    We theoretically demonstrate a variety of multipole plasmonic lattice solitons, including dipoles, quadrupoles, and necklaces, in two-dimensional metallic nanowire arrays with Kerr-type nonlinearities. Such solitons feature complex internal structures with an ultracompact mode size approaching or smaller than one wavelength. Their mode sizes and the stability characteristics are studied in detail within the framework of coupled mode theory. The conditions to form and stabilize these highly confined solitons are within the experimentally achievable range.

  1. Direct determination of multipole moments of Cartesian Gaussian functions in spherical polar coordinates.

    PubMed

    Choi, Cheol Ho

    2004-02-22

    A new way of generating the multipole moments of Cartesian Gaussian functions in spherical polar coordinates has been established, bypassing the intermediary of Cartesian moment tensors. A new set of recurrence relations have also been derived for the resulting analytic integral values. The new method furnishes a conceptually simple and numerically efficient evaluation procedure for the multipole moments. The advantages over existing methods are documented. The results are relevant for the linear scaling quantum theories based on the fast multipole method.

  2. HPAM: Hirshfeld Partitioned Atomic Multipoles

    PubMed Central

    Elking, Dennis M.; Perera, Lalith; Pedersen, Lee G.

    2011-01-01

    An implementation of the Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge density partitioning schemes is described. Atomic charges and atomic multipoles are calculated from the HD and HD-I atomic charge densities for arbitrary atomic multipole rank lmax on molecules of arbitrary shape and size. The HD and HD-I atomic charges/multipoles are tested by comparing molecular multipole moments and the electrostatic potential (ESP) surrounding a molecule with their reference ab initio values. In general, the HD-I atomic charges/multipoles are found to better reproduce ab initio electrostatic properties over HD atomic charges/multipoles. A systematic increase in precision for reproducing ab initio electrostatic properties is demonstrated by increasing the atomic multipole rank from lmax = 0 (atomic charges) to lmax = 4 (atomic hexadecapoles). Both HD and HD-I atomic multipoles up to rank lmax are shown to exactly reproduce ab initio molecular multipole moments of rank L for L ≤ lmax. In addition, molecular dipole moments calculated by HD, HD-I, and ChelpG atomic charges only (lmax = 0) are compared with reference ab initio values. Significant errors in reproducing ab initio molecular dipole moments are found if only HD or HD-I atomic charges used. PMID:22140274

  3. AUTOMATIC GENERATION OF FFT FOR TRANSLATIONS OF MULTIPOLE EXPANSIONS IN SPHERICAL HARMONICS.

    PubMed

    Kurzak, Jakub; Mirkovic, Dragan; Pettitt, B Montgomery; Johnsson, S Lennart

    2008-01-01

    The fast multipole method (FMM) is an efficient algorithm for calculating electrostatic interactions in molecular simulations and a promising alternative to Ewald summation methods. Translation of multipole expansion in spherical harmonics is the most important operation of the fast multipole method and the fast Fourier transform (FFT) acceleration of this operation is among the fastest methods of improving its performance. The technique relies on highly optimized implementation of fast Fourier transform routines for the desired expansion sizes, which need to incorporate the knowledge of symmetries and zero elements in the input arrays. Here a method is presented for automatic generation of such, highly optimized, routines.

  4. Monte Carlo simulations of electromagnetic wave scattering from a random rough surface with three-dimensional penetrable buried object: mine detection application using the steepest-descent fast multipole method

    NASA Astrophysics Data System (ADS)

    El-Shenawee, Magda; Rappaport, Carey; Silevitch, Michael

    2001-12-01

    We present a statistical study of the electric field scattered from a three-dimensional penetrable object buried under a two-dimensional random rough surface. Monte Carlo simulations using the steepest-descent fast multipole method (SDFMM) are conducted to calculate the average and the standard deviation of the near-zone scattered fields. The SDFMM, originally developed at the University of Illinois at Urbana-Champaign, has been modified to calculate the unknown surface currents both on the rough ground and on the buried object that are due to excitation by a tapered Gaussian beam. The rough ground medium used is an experimentally measured typical dry Bosnian soil with 3.8% moisture, while the buried object represents a plastic land mine modeled as an oblate spheroid with dimensions and burial depth smaller than the free-space wavelength. Both vertical and horizontal polarizations for the incident waves are studied. The numerical results show that the TNT mine signature is almost 5% of the total field scattered from the ground. Moreover, relatively recognizable object signatures are observed even when the object is buried under the tail of the incident beam. Interestingly, even for the small surface roughness parameters considered, the standard deviation of the object signature is almost 30% of the signal itself, indicating significant clutter distortion that is due to the roughness of the ground.

  5. An O(N) and parallel approach to integral problems by a kernel-independent fast multipole method: Application to polarization and magnetization of interacting particles

    SciTech Connect

    Jiang, Xikai; Li, Jiyuan; Zhao, Xujun; Qin, Jian; Karpeev, Dmitry; Hernandez-Ortiz, Juan; de Pablo, Juan J.; Heinonen, Olle

    2016-08-10

    Large classes of materials systems in physics and engineering are governed by magnetic and electrostatic interactions. Continuum or mesoscale descriptions of such systems can be cast in terms of integral equations, whose direct computational evaluation requires O(N2) operations, where N is the number of unknowns. Such a scaling, which arises from the many-body nature of the relevant Green's function, has precluded wide-spread adoption of integral methods for solution of large-scale scientific and engineering problems. In this work, a parallel computational approach is presented that relies on using scalable open source libraries and utilizes a kernel-independent Fast Multipole Method (FMM) to evaluate the integrals in O(N) operations, with O(N) memory cost, thereby substantially improving the scalability and efficiency of computational integral methods. We demonstrate the accuracy, efficiency, and scalability of our approach in the context of two examples. In the first, we solve a boundary value problem for a ferroelectric/ferromagnetic volume in free space. In the second, we solve an electrostatic problem involving polarizable dielectric bodies in an unbounded dielectric medium. Lastly, the results from these test cases show that our proposed parallel approach, which is built on a kernel-independent FMM, can enable highly efficient and accurate simulations and allow for considerable flexibility in a broad range of applications.

  6. An O(N) and parallel approach to integral problems by a kernel-independent fast multipole method: Application to polarization and magnetization of interacting particles

    SciTech Connect

    Jiang, Xikai; Li, Jiyuan; Zhao, Xujun; Qin, Jian; Karpeev, Dmitry; Hernandez-Ortiz, Juan; de Pablo, Juan J.; Heinonen, Olle

    2016-08-10

    Large classes of materials systems in physics and engineering are governed by magnetic and electrostatic interactions. Continuum or mesoscale descriptions of such systems can be cast in terms of integral equations, whose direct computational evaluation requires O(N2) operations, where N is the number of unknowns. Such a scaling, which arises from the many-body nature of the relevant Green's function, has precluded wide-spread adoption of integral methods for solution of large-scale scientific and engineering problems. In this work, a parallel computational approach is presented that relies on using scalable open source libraries and utilizes a kernel-independent Fast Multipole Method (FMM) to evaluate the integrals in O(N) operations, with O(N) memory cost, thereby substantially improving the scalability and efficiency of computational integral methods. We demonstrate the accuracy, efficiency, and scalability of our approach in the context of two examples. In the first, we solve a boundary value problem for a ferroelectric/ferromagnetic volume in free space. In the second, we solve an electrostatic problem involving polarizable dielectric bodies in an unbounded dielectric medium. Lastly, the results from these test cases show that our proposed parallel approach, which is built on a kernel-independent FMM, can enable highly efficient and accurate simulations and allow for considerable flexibility in a broad range of applications.

  7. Multipole calculation of gravitational forces

    NASA Astrophysics Data System (ADS)

    Stirling, Julian

    2017-06-01

    In this paper we introduce a method to directly calculate the Newtonian gravitational forces using multipole moments. Gravitational torques for precision tests of Newtonian gravitation are regularly calculated with multipole expansions due to the elegance and efficiency of the calculations. Tests of Newtonian gravity which probe forces rather than torques often resort to less efficient numerical calculation of sextuple integrals. Unlike multipole expansions these cannot easily be adapted for numerous permutations of the system, and instead the calculation has to be repeated, often in full. The method derived in this paper calculates the forces from any 1 /r potential given the outer multipoles of the system and the inner multipoles calculated at any arbitrary point. The result derived can be written as a simple recursion relation for efficient calculation.

  8. Quantized electric multipole insulators

    NASA Astrophysics Data System (ADS)

    Benalcazar, Wladimir A.; Bernevig, B. Andrei; Hughes, Taylor L.

    2017-07-01

    The Berry phase provides a modern formulation of electric polarization in crystals. We extend this concept to higher electric multipole moments and determine the necessary conditions and minimal models for which the quadrupole and octupole moments are topologically quantized electromagnetic observables. Such systems exhibit gapped boundaries that are themselves lower-dimensional topological phases. Furthermore, they host topologically protected corner states carrying fractional charge, exhibiting fractionalization at the boundary of the boundary. To characterize these insulating phases of matter, we introduce a paradigm in which “nested” Wilson loops give rise to topological invariants that have been overlooked. We propose three realistic experimental implementations of this topological behavior that can be immediately tested. Our work opens a venue for the expansion of the classification of topological phases of matter.

  9. Acceleration of canonical molecular dynamics simulations using macroscopic expansion of the fast multipole method combined with the multiple timestep integrator algorithm

    NASA Astrophysics Data System (ADS)

    Kawata, Masaaki; Mikami, Masuhiro

    A canonical molecular dynamics (MD) simulation was accelerated by using an efficient implementation of the multiple timestep integrator algorithm combined with the periodic fast multiple method (MEFMM) for both Coulombic and van der Waals interactions. Although a significant reduction in computational cost has been obtained previously by using the integrated method, in which the MEFMM was used only to calculate Coulombic interactions (Kawata, M., and Mikami, M., 2000, J. Comput. Chem., in press), the extension of this method to include van der Waals interactions yielded further acceleration of the overall MD calculation by a factor of about two. Compared with conventional methods, such as the velocity-Verlet algorithm combined with the Ewald method (timestep of 0.25fs), the speedup by using the extended integrated method amounted to a factor of 500 for a 100 ps simulation. Therefore, the extended method reduces substantially the computational effort of large scale MD simulations.

  10. Multipole expansions and intense fields

    NASA Astrophysics Data System (ADS)

    Reiss, Howard R.

    1984-02-01

    In the context of two-body bound-state systems subjected to a plane-wave electromagnetic field, it is shown that high field intensity introduces a distinction between long-wavelength approximation and electric dipole approximation. This distinction is gauge dependent, since it is absent in Coulomb gauge, whereas in "completed" gauges of Göppert-Mayer type the presence of high field intensity makes electric quadrupole and magnetic dipole terms of importance equal to electric dipole at long wavelengths. Another consequence of high field intensity is that multipole expansions lose their utility in view of the equivalent importance of a number of low-order multipole terms and the appearance of large-magnitude terms which defy multipole categorization. This loss of the multipole expansion is gauge independent. Also gauge independent is another related consequence of high field intensity, which is the intimate coupling of center-of-mass and relative coordinate motions in a two-body system.

  11. New Fast Fall Detection Method Based on Spatio-Temporal Context Tracking of Head by Using Depth Images

    PubMed Central

    Yang, Lei; Ren, Yanyun; Hu, Huosheng; Tian, Bo

    2015-01-01

    In order to deal with the problem of projection occurring in fall detection with two-dimensional (2D) grey or color images, this paper proposed a robust fall detection method based on spatio-temporal context tracking over three-dimensional (3D) depth images that are captured by the Kinect sensor. In the pre-processing procedure, the parameters of the Single-Gauss-Model (SGM) are estimated and the coefficients of the floor plane equation are extracted from the background images. Once human subject appears in the scene, the silhouette is extracted by SGM and the foreground coefficient of ellipses is used to determine the head position. The dense spatio-temporal context (STC) algorithm is then applied to track the head position and the distance from the head to floor plane is calculated in every following frame of the depth image. When the distance is lower than an adaptive threshold, the centroid height of the human will be used as the second judgment criteria to decide whether a fall incident happened. Lastly, four groups of experiments with different falling directions are performed. Experimental results show that the proposed method can detect fall incidents that occurred in different orientations, and they only need a low computation complexity. PMID:26378540

  12. Parallel Fast Multipole Method For Molecular Dynamics

    DTIC Science & Technology

    2007-06-01

    Rokhlin [18]. Other implementations, such as the work by Lupo [28] and Rankin [42] use a geometry based definition that have the advantage of...there is not consensus on the number of terms required in the FMM expansion. The work by Lupo , et. al. uses five terms [28]; Kurzak and Petitt use 16...FMM is not enough to overcome the serial speed difference. The previous implementation by Lupo and McKenney showed a parallel efficiency of slightly

  13. A fast and robust new pore-network extraction method based on hybrid median axis and maximal inscribed ball techniques

    NASA Astrophysics Data System (ADS)

    Timofey, Sizonenko; Karsanina, Marina; Byuk, Irina; Gerke, Kirill

    2016-04-01

    To characterize pore structure relevant to single and multi-phase flow modelling it is of special interest to extract topology of the pore space. This is usually achieved using so-called pore-network models. Such models are useful not only to characterize pore space and pore size distributions, but also provide means to simulate flow and transport with very limited computational resources compared to other pore-scale modelling techniques. The main drawback of the pore-network approach is that they have first to simplify the pore space geometry. This crucial step is both time consuming and prone to numerous errors. Two most popular methods based on median axis or inscribed maximal balls have their own strong sides and disadvantages. To address aforementioned problems related to pore-network extraction here we propose a novel method utilizing the advantages of both popular approaches. Combining two algorithms resulted in much faster and robust extraction methodology. Moreover, we have found that accurate topology representation requires extension of the conventional pore-body and pore-throat classification. We test our new methodology using pore structures with "analytical solutions" such as different sphere packs. In addition, we rigorously compare it against inscribed maximal balls methodology's results using numerous 3D images of sandstone and carbonate rocks, soils and some other porous materials. Another verification includes permeability calculations which are also compared both against lab data and voxel based pore-scale modelling simulations. This work was partially supported by RFBR grant 15-34-20989 (X-ray tomography and image fusion) and RSF grant 14-17-00658 (image segmentation and pore-scale modelling).

  14. Multipole expansion method for supernova neutrino oscillations

    SciTech Connect

    Duan, Huaiyu; Shalgar, Shashank E-mail: shashankshalgar@unm.edu

    2014-10-01

    We demonstrate a multipole expansion method to calculate collective neutrino oscillations in supernovae using the neutrino bulb model. We show that it is much more efficient to solve multi-angle neutrino oscillations in multipole basis than in angle basis. The multipole expansion method also provides interesting insights into multi-angle calculations that were accomplished previously in angle basis.

  15. Multipole vector solitons in nonlocal nonlinear media.

    PubMed

    Kartashov, Yaroslav V; Torner, Lluis; Vysloukh, Victor A; Mihalache, Dumitru

    2006-05-15

    We show that multipole solitons can be made stable via vectorial coupling in bulk nonlocal nonlinear media. Such vector solitons are composed of mutually incoherent nodeless and multipole components jointly inducing a nonlinear refractive index profile. We found that stabilization of the otherwise highly unstable multipoles occurs below certain maximum energy flow. Such a threshold is determined by the nonlocality degree.

  16. Multiple multipole program computation of periodic structures

    NASA Astrophysics Data System (ADS)

    Hafner, Ch.

    1995-05-01

    The three-dimensional multiple multipole program (MMP) code based on the generalized multipole technique is outlined for readers who are not familiar with its concepts. This code was originally designed for computational electromagnetics. Rayleigh expansions and periodic boundary conditions are two new features that make MMP computations of arbitrary periodic structures efficient and that at the same time allow us to take advantage of the benefits of other MMP features, including surface impedance boundary conditions and a variety of available basis functions for modeling the electromagnetic field. The application of three-dimensional MMP to a simple grating of highly conducting wires with rectangular cross sections illustrates the high accuracy and the fast convergence of the method as well as the use of surface impedance boundary conditions. A more complicated biperiodic array of helical antennas demonstrates the application of thin-wire expansions in conjunction with regular MMP expansions. This model can be considered a simulation of a thin, anisotropic chiral slab with interesting characteristics.

  17. Multipole expansions of gravitational radiation

    NASA Astrophysics Data System (ADS)

    Thorne, Kip S.

    1980-04-01

    This paper brings together, into a single unified notation, the multipole formalisms for gravitational radiation which various people have constructed. It also extends the results of previous workers. More specifically: Part One of this paper reviews the various scalar, vector, and tensor spherical harmonics used in the general relativity literature-including the Regge-Wheeler harmonics, the symmetric, trace-free ("STF") tensors of Sachs and Pirani, the Newman-Penrose spin-weighted harmonics, and the Mathews-Zerilli Clebsch-Gordan-coupled harmonics-which include "pure-orbital" harmonics and "pure-spin" harmonics. The relationships between the various harmonics are presented. Part One then turns attention to gravitational radiation. The concept of "local wave zone" is introduced to facilitate a clean separation of "wave generation" from "wave propagation." The generic radiation field in the local wave zone is decomposed into multipole components. The energy, linear momentum, and angular momentum in the waves are expressed as infinite sums of multipole contributions. Attention is then restricted to sources that admit a nonsingular, spacetime-covering de Donder coordinate system. (This excludes black holes.) In such a coordinate system the multipole moments of the radiation field are expressed as volume integrals over the source. For slow-motion systems, these source integrals are re-expressed as infinite power series in Lλ/≡(size of source)(reduced wavelength of waves). The slow-motion source integrals are then specialized to systems with weak internal gravity to yield (i) the standard Newtonian formulas for the multipole moments, (ii) the post-Newtonian formulas of Epstein and Wagoner, and (iii) post-post-Newtonian formulas. Part Two of this paper derives a multipole-moment wave-generation formalism for slow-motion systems with arbitrarily strong internal gravity, including systems that cannot be covered by de Donder coordinates. In this formalism one calculates

  18. HPAM: Hirshfeld partitioned atomic multipoles

    NASA Astrophysics Data System (ADS)

    Elking, Dennis M.; Perera, Lalith; Pedersen, Lee G.

    2012-02-01

    An implementation of the Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge density partitioning schemes is described. Atomic charges and atomic multipoles are calculated from the HD and HD-I atomic charge densities for arbitrary atomic multipole rank l on molecules of arbitrary shape and size. The HD and HD-I atomic charges/multipoles are tested by comparing molecular multipole moments and the electrostatic potential (ESP) surrounding a molecule with their reference ab initio values. In general, the HD-I atomic charges/multipoles are found to better reproduce ab initio electrostatic properties over HD atomic charges/multipoles. A systematic increase in precision for reproducing ab initio electrostatic properties is demonstrated by increasing the atomic multipole rank from l=0 (atomic charges) to l=4 (atomic hexadecapoles). Both HD and HD-I atomic multipoles up to rank l are shown to exactly reproduce ab initio molecular multipole moments of rank L for L⩽l. In addition, molecular dipole moments calculated by HD, HD-I, and ChelpG atomic charges only ( l=0) are compared with reference ab initio values. Significant errors in reproducing ab initio molecular dipole moments are found if only HD or HD-I atomic charges used. Program summaryProgram title: HPAM Catalogue identifier: AEKP_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKP_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License v2 No. of lines in distributed program, including test data, etc.: 500 809 No. of bytes in distributed program, including test data, etc.: 13 424 494 Distribution format: tar.gz Programming language: C Computer: Any Operating system: Linux RAM: Typically, a few hundred megabytes Classification: 16.13 External routines: The program requires 'formatted checkpoint' files obtained from the Gaussian 03 or Gaussian 09 quantum chemistry program. Nature of problem: An ab initio

  19. Efficient Kriging via Fast Matrix-Vector Products

    NASA Technical Reports Server (NTRS)

    Memarsadeghi, Nargess; Raykar, Vikas C.; Duraiswami, Ramani; Mount, David M.

    2008-01-01

    Interpolating scattered data points is a problem of wide ranging interest. Ordinary kriging is an optimal scattered data estimator, widely used in geosciences and remote sensing. A generalized version of this technique, called cokriging, can be used for image fusion of remotely sensed data. However, it is computationally very expensive for large data sets. We demonstrate the time efficiency and accuracy of approximating ordinary kriging through the use of fast matrixvector products combined with iterative methods. We used methods based on the fast Multipole methods and nearest neighbor searching techniques for implementations of the fast matrix-vector products.

  20. Generating an electromagnetic multipole by oscillating currents

    NASA Astrophysics Data System (ADS)

    Farhi, Asaf; Bergman, David J.

    2017-08-01

    Based on the relation between a plane phased array and plane waves we show that a spherical current layer or a current sphere proportional to a multipole electric field and situated in a uniform medium generates the same multipole field in all space. We calculate TE and TM multipoles inside and outside the spherical layer. The l =1 TM multipoles are localized at the origin with a focal spot with full width at half maximum of 0.4 λ in the lateral axes and 0.58 λ in the vertical axis. The multipole fields near the origin are prescriptions for the current distributions required to generate those multipole fields. A spherical layer can couple to a multipole source since the oscillation of the electrons in the layer due to the multipole field generates the multipole field in all space, which in turn can drive the multipole currents. Exciting a multipole in a polarizable sphere or spherical layer can couple it to another polarizable sphere or spherical layer.

  1. Diagnosis of Cetacean morbillivirus: A sensitive one step real time RT fast-PCR method based on SYBR(®) Green.

    PubMed

    Sacristán, Carlos; Carballo, Matilde; Muñoz, María Jesús; Bellière, Edwige Nina; Neves, Elena; Nogal, Verónica; Esperón, Fernando

    2015-12-15

    Cetacean morbillivirus (CeMV) (family Paramyxoviridae, genus Morbillivirus) is considered the most pathogenic virus of cetaceans. It was first implicated in the bottlenose dolphin (Tursiops truncatus) mass stranding episode along the Northwestern Atlantic coast in the late 1980s, and in several more recent worldwide epizootics in different Odontoceti species. This study describes a new one step real-time reverse transcription fast polymerase chain reaction (real-time RT-fast PCR) method based on SYBR(®) Green to detect a fragment of the CeMV fusion protein gene. This primer set also works for conventional RT-PCR diagnosis. This method detected and identified all three well-characterized strains of CeMV: porpoise morbillivirus (PMV), dolphin morbillivirus (DMV) and pilot whale morbillivirus (PWMV). Relative sensitivity was measured by comparing the results obtained from 10-fold dilution series of PMV and DMV positive controls and a PWMV field sample, to those obtained by the previously described conventional phosphoprotein gene based RT-PCR method. Both the conventional and real-time RT-PCR methods involving the fusion protein gene were 100- to 1000-fold more sensitive than the previously described conventional RT-PCR method. Copyright © 2015 Elsevier B.V. All rights reserved.

  2. Neutron scattering by Dirac multipoles

    NASA Astrophysics Data System (ADS)

    Lovesey, S. W.; Khalyavin, D. D.

    2017-06-01

    Scattering by magnetic charge formed by Dirac multipoles that are magnetic and polar is examined in the context of materials with properties that challenge conventional concepts. An order parameter composed of Dirac quadrupoles has been revealed in the pseudo-gap phase of ceramic, high-T c superconductors on the basis of Kerr effect and magnetic neutron Bragg diffraction measurements. Construction of Dirac quadrupoles that emerge from centrosymmetric sites used by Cu ions in the ceramic superconductor Hg1201 is illustrated, together with selection rules for excitations that will feature in neutron inelastic scattering, and RIXS experiments. We report magnetic scattering amplitudes for diffraction by polar multipoles that have universal value, because they are not specific to ceramic superconductors. To illustrate this attribute, we consider neutron Bragg diffraction from a magnetically ordered iridate (Sr2IrO4) and discuss shortcomings in published interpretations of diffraction data.

  3. Polarizable atomic multipole X-ray refinement: application to peptide crystals

    SciTech Connect

    Schnieders, Michael J.; Fenn, Timothy D.; Pande, Vijay S.; Brunger, Axel T.

    2009-09-01

    A method to accelerate the computation of structure factors from an electron density described by anisotropic and aspherical atomic form factors via fast Fourier transformation is described for the first time. Recent advances in computational chemistry have produced force fields based on a polarizable atomic multipole description of biomolecular electrostatics. In this work, the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field is applied to restrained refinement of molecular models against X-ray diffraction data from peptide crystals. A new formalism is also developed to compute anisotropic and aspherical structure factors using fast Fourier transformation (FFT) of Cartesian Gaussian multipoles. Relative to direct summation, the FFT approach can give a speedup of more than an order of magnitude for aspherical refinement of ultrahigh-resolution data sets. Use of a sublattice formalism makes the method highly parallelizable. Application of the Cartesian Gaussian multipole scattering model to a series of four peptide crystals using multipole coefficients from the AMOEBA force field demonstrates that AMOEBA systematically underestimates electron density at bond centers. For the trigonal and tetrahedral bonding geometries common in organic chemistry, an atomic multipole expansion through hexadecapole order is required to explain bond electron density. Alternatively, the addition of interatomic scattering (IAS) sites to the AMOEBA-based density captured bonding effects with fewer parameters. For a series of four peptide crystals, the AMOEBA–IAS model lowered R{sub free} by 20–40% relative to the original spherically symmetric scattering model.

  4. Smooth Teeth: Why Multipoles Are Perfect Gears

    NASA Astrophysics Data System (ADS)

    Schönke, Johannes

    2015-12-01

    A type of gear is proposed based on the interaction of individual multipoles. The underlying principle relies on previously unknown continuous degenerate ground states for pairs of interacting multipoles which are free to rotate around specific axes. These special rotation axes, in turn, form a one-parameter family of possible configurations. This allows for the construction of magnetic bevel gears with any desired inclination angle between the in- and output axes. Further, the design of gear systems with more than two multipoles is possible and facilitates tailored applications. Ultimately, an analogy between multipoles and mechanical gears is revealed. In contrast to the mechanical case, the multipole "teeth" mesh smoothly. As an illustrative application, the example of a quadrupole-dipole interaction is then used to construct a 1 ∶2 gear ratio.

  5. Multipole Shimming of Permanent Magnets Using Harmonic CorrectorRings

    SciTech Connect

    Jachmann, Rebecca C.; Trease, David R.; Bouchard, Louis-S.; Sakellariou, Dimitris; Martin, Rachel W.; Schlueter, Ross D.; Budinger,Thomas F.; Pines, Alexander

    2006-10-23

    Shimming systems are required to provide sufficient fieldhomogeneity for high resolution NMR. In certain specialized applications,such as rotating-field NMR and portable (ex-situ) NMR, permanentmagnet-based shimming systems can provide considerable advantages. Wepresent a simple two-dimensional shimming method based on harmoniccorrector rings which can provide arbitrary multipole order shimmingcorrections. Results demonstrate, for example, that quadrupolar ordershimming improves the linewidth by up to and order of magnitude. Anadditional order of magnitude reduction is in principle achievable byultilizing this shimming method for z-gradient correction and higherorder xy gradients.

  6. Multipole shimming of permanent magnets using harmonic corrector rings.

    PubMed

    Jachmann, R C; Trease, D R; Bouchard, L-S; Sakellariou, D; Martin, R W; Schlueter, R D; Budinger, T F; Pines, A

    2007-03-01

    Shimming systems are required to provide sufficient field homogeneity for high resolution nuclear magnetic resonance (NMR). In certain specialized applications, such as rotating-field NMR and mobile ex situ NMR, permanent magnet-based shimming systems can provide considerable advantages. We present a simple two-dimensional shimming method based on harmonic corrector rings which can provide arbitrary multipole order shimming corrections. Results demonstrate, for example, that quadrupolar order shimming improves the linewidth by up to an order of magnitude. An additional order of magnitude reduction is in principle achievable by utilizing this shimming method for z-gradient correction and higher order xy gradients.

  7. A single-site multipole model for liquid water

    NASA Astrophysics Data System (ADS)

    Tran, Kelly N.; Tan, Ming-Liang; Ichiye, Toshiko

    2016-07-01

    Accurate and efficient empirical potential energy models that describe the atomistic interactions between water molecules in the liquid phase are essential for computer simulations of many problems in physics, chemistry, and biology, especially when long length or time scales are important. However, while models with non-polarizable partial charges at four or five sites in a water molecule give remarkably good values for certain properties, deficiencies have been noted in other properties and increasing the number of sites decreases computational efficiency. An alternate approach is to utilize a multipole expansion of the electrostatic potential due to the molecular charge distribution, which is exact outside the charge distribution in the limits of infinite distances or infinite orders of multipoles while partial charges are a qualitative representation of electron density as point charges. Here, a single-site multipole model of water is presented, which is as fast computationally as three-site models but is also more accurate than four- and five-site models. The dipole, quadrupole, and octupole moments are from quantum mechanical-molecular mechanical calculations so that they account for the average polarization in the liquid phase, and represent both the in-plane and out-of-plane electrostatic potentials of a water molecule in the liquid phase. This model gives accurate thermodynamic, dynamic, and dielectric properties at 298 K and 1 atm, as well as good temperature and pressure dependence of these properties.

  8. On the radius of convergence for multipole expansion

    SciTech Connect

    Lee, S. Y.

    1989-10-01

    Analytic evaluation of multipole expansion coefficients gives us a tool to study the validity and the radius of convergence for the multipole expansion of the magnetic field. We found that the multipoles (up to 18th terms) can accurately describe the magnetic field within 80% of the coil radius. Outside the radius of convergence, the multipole expansion deviates appreciably from the exact magnetic field.

  9. Magnetic Multipoles in Theory and Practice.

    ERIC Educational Resources Information Center

    Smith, D. G.

    1980-01-01

    A magnetic multipole apparatus suitable for the physics teaching laboratory is described. The apparatus enables the student to measure the magnetic field configuration of a single large coil, and of systems of one or more small coils. (Author/DS)

  10. Tailoring the multipoles in THz toroidal metamaterials

    NASA Astrophysics Data System (ADS)

    Cong, Longqing; Srivastava, Yogesh Kumar; Singh, Ranjan

    2017-08-01

    The multipoles play a significant role in determining the resonant behavior of subwavelength resonators that form the basis of metamaterial and plasmonic systems. Here, we study the impact of multipoles including toroidal dipole on the resonance intensity and linewidth of the fundamental inductive-capacitance (LC) resonance of a metamaterial array. The dominant multipoles that strongly contribute to the resonances are tailored by spatial rearrangement of the neighboring resonators such that the mutual interactions between the magnetic, electric, and toroidal configurations lead to enormous change in the linewidth as well as the resonance intensity of the LC mode. Manipulation of the multipoles in a metamaterial array provides a general strategy for the optimization of the quality factor of metamaterial resonances, which is fundamental to its applications in broad areas of sensing, lasing and nonlinear optics where stronger field confinement plays a significant role.

  11. 15 cm multipole gas ion thruster

    NASA Technical Reports Server (NTRS)

    Isaacson, G. C.; Kaufman, H. R.

    1976-01-01

    A 15-cm multipole thruster was operated on argon and xenon. The multipole approach used has been shown capable of low discharge losses and flat ion beam profiles with a minimum of redesign. This approach employs low magnetic field strengths and flat or cylindrical sheet-metal parts, hence is suited to rapid optimization and scaling. Only refractory metal cathodes were used in this investigation.

  12. Atomic Forces for Geometry-Dependent Point Multipole and Gaussian Multipole Models

    PubMed Central

    Elking, Dennis M.; Perera, Lalith; Duke, Robert; Darden, Thomas; Pedersen, Lee G.

    2010-01-01

    In standard treatments of atomic multipole models, interaction energies, total molecular forces, and total molecular torques are given for multipolar interactions between rigid molecules. However, if the molecules are assumed to be flexible, two additional multipolar atomic forces arise due to 1) the transfer of torque between neighboring atoms, and 2) the dependence of multipole moment on internal geometry (bond lengths, bond angles, etc.) for geometry-dependent multipole models. In the current study, atomic force expressions for geometry-dependent multipoles are presented for use in simulations of flexible molecules. The atomic forces are derived by first proposing a new general expression for Wigner function derivatives ∂Dlm′m/∂Ω. The force equations can be applied to electrostatic models based on atomic point multipoles or Gaussian multipole charge density. Hydrogen bonded dimers are used to test the inter-molecular electrostatic energies and atomic forces calculated by geometry-dependent multipoles fit to the ab initio electrostatic potential (ESP). The electrostatic energies and forces are compared to their reference ab initio values. It is shown that both static and geometry-dependent multipole models are able to reproduce total molecular forces and torques with respect to ab initio, while geometry-dependent multipoles are needed to reproduce ab initio atomic forces. The expressions for atomic force can be used in simulations of flexible molecules with atomic multipoles. In addition, the results presented in this work should lead to further development of next generation force fields composed of geometry-dependent multipole models. PMID:20839297

  13. Suppressing CMB low multipoles with ISW effect

    SciTech Connect

    Das, Santanu; Souradeep, Tarun E-mail: tarun@iucaa.ernet.in

    2014-02-01

    Recent results of Planck data reveal that the power [1,2] in the low multipoles of the CMB angular power spectrum, approximately up to l = 30, is significantly lower than the theoretically predicted in the best fit ΛCDM model. There are different known physical effects that can affect the power at low multipoles, such as features in the primordial power spectrum (PPS) in some models of inflation and ISW effect. In this paper we investigate the possibility of invoking the Integrated Sachs-Wolfe (ISW) effect to explain the power deficit at low multipoles. The ISW effect that originates from the late time expansion history of the universe is rich in possibilities given the limited understanding of the origin of dark energy (DE). It is a common understanding that the ISW effect adds to the power at the low multipoles of the CMB angular power spectrum. In this paper we carry out an analytic study to show that there are some expansion histories in which the ISW effect, instead of adding power, provides negative contribution to the power at low multipoles. Guided by the analytic study, we present examples of the features required in the late time expansion history of the universe that could explain the power deficiency through the ISW effect. We also show that an ISW origin of power deficiency is consistent, at present, with other cosmological observations that probe the expansion history such as distance modulus, matter power spectrum and the evolution of cluster number count. We also show that the ISW effect may be distinguished from power deficit originating from features in the PPS using the measurements of the CMB polarization spectrum at low multipoles expected from Planck. We conclude that the power at low multipoles of the CMB anisotropy could well be closely linked to Dark Energy puzzle in cosmology and this observation could be actually pointing to richer phenomenology of DE beyond the cosmological constant Λ.

  14. Permanent multipole magnets with adjustable strength

    SciTech Connect

    Halbach, K.

    1983-03-01

    Preceded by a short discussion of the motives for using permanent magnets in accelerators, a new type of permanent magnet for use in accelerators is presented. The basic design and most important properties of a quadrupole will be described that uses both steel and permanent magnet material. The field gradient produced by this magnet can be adjusted without changing any other aspect of the field produced by this quadrupole. The generalization of this concept to produce other multipole fields, or combination of multipole fields, will also be presented.

  15. The Multipole Structure of Earth's STEP Signal

    NASA Technical Reports Server (NTRS)

    Nordtvedt, Kenneth

    2003-01-01

    If there is an interaction in physical law which differentially accelerates the test bodies in a STEP satellite, then the di.erent elements that compose the Earth will most likely have source strengths for this interaction which are not proportional to their mass densities. The rotational flattening of Earth and geographical irregularities of our planet's crust then produces a multipole structure for the Equivalence Principle violating force field which differs from the multipole structure of Earth's ordinary gravity field. Measuring these differences yields key information about the new interaction in physical law which is not attainable by solely measuring differences of test body accelerations.

  16. Modeling and Optimizing RF Multipole Ion Traps

    NASA Astrophysics Data System (ADS)

    Fanghaenel, Sven; Asvany, Oskar; Schlemmer, Stephan

    2016-06-01

    Radio frequency (rf) ion traps are very well suited for spectroscopy experiments thanks to the long time storage of the species of interest in a well defined volume. The electrical potential of the ion trap is determined by the geometry of its electrodes and the applied voltages. In order to understand the behavior of trapped ions in realistic multipole traps it is necessary to characterize these trapping potentials. Commercial programs like SIMION or COMSOL, employing the finite difference and/or finite element method, are often used to model the electrical fields of the trap in order to design traps for various purposes, e.g. introducing light from a laser into the trap volume. For a controlled trapping of ions, e.g. for low temperature trapping, the time dependent electrical fields need to be known to high accuracy especially at the minimum of the effective (mechanical) potential. The commercial programs are not optimized for these applications and suffer from a number of limitations. Therefore, in our approach the boundary element method (BEM) has been employed in home-built programs to generate numerical solutions of real trap geometries, e.g. from CAD drawings. In addition the resulting fields are described by appropriate multipole expansions. As a consequence, the quality of a trap can be characterized by a small set of multipole parameters which are used to optimize the trap design. In this presentation a few example calculations will be discussed. In particular the accuracy of the method and the benefits of describing the trapping potentials via multipole expansions will be illustrated. As one important application heating effects of cold ions arising from non-ideal multipole fields can now be understood as a consequence of imperfect field configurations.

  17. Imaging neural architecture of the brain based on its multipole magnetic response

    PubMed Central

    Liu, Chunlei; Li, Wei

    2013-01-01

    Although magnetic fields interact weakly with biological tissues, at high fields, this interaction is sufficiently strong to cause measurable shifts in the Larmor frequency among various tissue types. While measuring frequency shift and its anisotropy has enabled NMR spectroscopy to determine structures of large molecules, MRI has not been able to fully utilize the vast information existing in the frequency to elucidate tissue microstructure. Using a multipole analysis of the complex MRI signal in the Fourier spectral space, we developed a fast and high-resolution method that enables the quantification of tissue’s magnetic response with a set of magnetic susceptibility tensors of various ranks. The Fourier spectral space, termed p-space, can be generated by applying field gradients or equivalently by shifting the k-space data in various directions. Measuring these tensors allows the visualization and quantification of tissue architecture. We performed 3D whole-brain multipole susceptibility tensor imaging in simulation, on intact mouse brains ex vivo and on human brains in vivo. We showed that these multipole susceptibility tensors can be used to image orientations of ordered white matter fibers. These experiments demonstrate that multipole tensor analysis may enable practical mapping of tissue microstructure in vivo without rotating subject or magnetic field. PMID:23116817

  18. A fast and effective routine method based on HS-SPME-GC-MS/MS for the analysis of organotin compounds in biota samples.

    PubMed

    Noventa, Seta; Barbaro, Jvan; Formalewicz, Malgorzata; Gion, Claudia; Rampazzo, Federico; Brusà, Rossella Boscolo; Gabellini, Massimo; Berto, Daniela

    2015-02-09

    This work validated an automated, fast, and low solvent- consuming methodology suited for routine analysis of tributyltin (TBT) and degradation products (dibutyltin, DBT; monobutyltin, MBT) in biota samples. The method was based on the headspace solid-phase microextraction methodology (HS-SPME), coupled with gas chromatographic separation and tandem mass-spectrometry (GC-MS/MS). The effectiveness of the matrix-matched signal ratio external calibration was tested for quantification purposes. The exclusion of matrix influences in the calibration curves proved the suitability of this versatile quantification method. The method detection limits obtained were of 3 ng Sn g(-1) dw for all the analytes. The analysis of references materials showed satisfying accuracy under optimum calibration conditions (% recovery between 87-111%; |Z-scores|<2). The repeatability RSD% and intra-laboratory reproducibility RSD% were lower than 9.6% and 12.6%, respectively. The work proved the remarkable analytical performances of the method and its high potential for routine application in monitoring organotin compounds (OTC). Copyright © 2014 Elsevier B.V. All rights reserved.

  19. A model of magneto-electric multipoles.

    PubMed

    Lovesey, S W; Balcar, E

    2015-03-18

    A long-known Hamiltonian of electrons with entangled spin and orbital degrees of freedom is re-examined as a model of magneto-electric multipoles (MEs). In the model, a magnetic charge and simple quantum rotator are tightly locked in action, some might say they are enslaved entities. It is shown that MEs almost perfectly accord with those inferred from an analysis of magnetic neutron diffraction data on a ceramic superconductor (YBCO) in the pseudo-gap phase. Nigh on perfection between Stone's model and inferred MEs is achieved by addition to the original model of a crystal-field potential appropriate for the magnetic space group used in the published data analysis. An impression of thermal properties of multipoles is sought from a molecular-field model.

  20. A fast bioanalytical method based on microextraction by packed sorbent and UPLC-MS/MS for determining new psychoactive substances in oral fluid.

    PubMed

    Ares, A M; Fernández, P; Regenjo, M; Fernández, A M; Carro, A M; Lorenzo, R A

    2017-11-01

    The emergence in recent years of potentially dangerous new psychoactive substances (NPS) that are not under international control has led to the development of multi-analyte procedures for their unequivocal quantification. A fast ultra-performance liquid chromatography-tandem mass spectrometry method (UPLC-MS/MS), in combination with a sample pretreatment based on microextraction by packed sorbent (MEPS), was for the first time used in this work for the simultaneous determination of NPS in oral fluid. This matrix is an effective alternative to typical biological samples for drug control in substitution therapy programs, and also for the prevention and reduction of traffic accidents. The proposed method allowed the separation and quantification of eleven synthetic cathinones, six opiates, scopolamine, cocaine and two metabolites in less than 3.0min by using appropriate isotope-labelled internal standards. The MEPS procedure, which is a miniaturized version of the SPE technique, is completed within 15min. The influence of variables such as the washing solution and eluent volumes, phase type, number of aspirate-dispense cycles and pH was investigated by using a 3(4)4(1)//16 asymmetric screening design and a response surface methodology based on a Doehlert design. The MEPS process performed optimally with a mixed-mode C8/SCX sorbent and a sample pH of 9. The proposed method was validated according to major guidelines and found to span the linear concentration range 0.5-500ngmL(-1) (R(2) ≥ 0.9903), and to be selective and precise (within- and between-day precision as %RSD were both lower than 13.7%). The accuracy, in terms of analyte extraction recovery, ranged from 75% to 125% for most of the analytes. The MEPS-UPLC-MS/MS method was successfully used to analyse twelve real samples from patients on a drug detoxification programme and proved an effective tool for drug monitoring. Copyright © 2017 Elsevier B.V. All rights reserved.

  1. Fringe fields of current dominated multipole magnets

    SciTech Connect

    Wadlinger, E.A.

    1988-01-01

    We determine analytic functions that describe the fringe field region of Lambertson, or cosine-wound, magnets. In particular, we are interested in determining the aberrations, up to fifth order, of a beam transiting our large-bore current-dominated quadrupoles. We determine the scalar potential from the vector potential calculated first for a single current loop and then for a 2N symmetric current loop multipole magnet. 2 refs., 1 fig.

  2. Poloidal OHMIC heating in a multipole

    SciTech Connect

    Holly, D.J.

    1982-01-01

    The feasibility of using poloidal currents to heat plasmas confined by a multipole field has been examined experimentaly in Tokapole II. The machine is operated as a toroidal octupole, with a time-varying toroidal magnetic field driving poloidal plasma currents I/sub plasma/ - 20 kA to give densities n/sub e/ - 10/sup 13/ cm/sup -3/ and temperatures T/sub e/ - 30 eV.

  3. Optimization of RF multipole ion trap geometries

    NASA Astrophysics Data System (ADS)

    Fanghänel, Sven; Asvany, Oskar; Schlemmer, Stephan

    2017-02-01

    Radio-frequency (rf) traps are ideal places to store cold ions for spectroscopic experiments. Specific multipole configurations are suited best for different applications but have to be modified to allow e.g. for a proper overlap of a laser beam waist with the ion cloud. Therefore the corresponding trapping fields should be shaped accordingly. To achieve this goal highly accurate electrical potentials of rf multipole traps and the resulting effective trapping potentials are calculated using the boundary element method (BEM). These calculations are used to evaluate imperfections and to optimize the field geometry. For that purpose the complex fields are reduced to a small set of multipole expansion coefficients. Desirable values for these coefficients are met by systematic changes of real trap dimensions from CAD designs. The effect of misalignment of a linear quadrupole, the optimization of an optically open Paul trap, the influence of steering electrodes (end electrode and ring electrode) on a 22-pole ion trap and the effect of the micro motion on the lowest reachable temperatures in such a trap are discussed.

  4. Multipole Algorithms for Molecular Dynamics Simulation on High Performance Computers.

    NASA Astrophysics Data System (ADS)

    Elliott, William Dewey

    1995-01-01

    A fundamental problem in modeling large molecular systems with molecular dynamics (MD) simulations is the underlying N-body problem of computing the interactions between all pairs of N atoms. The simplest algorithm to compute pair-wise atomic interactions scales in runtime {cal O}(N^2), making it impractical for interesting biomolecular systems, which can contain millions of atoms. Recently, several algorithms have become available that solve the N-body problem by computing the effects of all pair-wise interactions while scaling in runtime less than {cal O}(N^2). One algorithm, which scales {cal O}(N) for a uniform distribution of particles, is called the Greengard-Rokhlin Fast Multipole Algorithm (FMA). This work describes an FMA-like algorithm called the Molecular Dynamics Multipole Algorithm (MDMA). The algorithm contains several features that are new to N-body algorithms. MDMA uses new, efficient series expansion equations to compute general 1/r^{n } potentials to arbitrary accuracy. In particular, the 1/r Coulomb potential and the 1/r^6 portion of the Lennard-Jones potential are implemented. The new equations are based on multivariate Taylor series expansions. In addition, MDMA uses a cell-to-cell interaction region of cells that is closely tied to worst case error bounds. The worst case error bounds for MDMA are derived in this work also. These bounds apply to other multipole algorithms as well. Several implementation enhancements are described which apply to MDMA as well as other N-body algorithms such as FMA and tree codes. The mathematics of the cell -to-cell interactions are converted to the Fourier domain for reduced operation count and faster computation. A relative indexing scheme was devised to locate cells in the interaction region which allows efficient pre-computation of redundant information and prestorage of much of the cell-to-cell interaction. Also, MDMA was integrated into the MD program SIgMA to demonstrate the performance of the program over

  5. Source integrals of multipole moments for static space-times

    NASA Astrophysics Data System (ADS)

    Hernández-Pastora, J. L.; Martín-Martín, J.; Ruiz, E.

    2016-11-01

    The definition of Komar for the mass of a relativistic source is used as a starting point to introduce volume integrals for relativistic multipole moments. A certain generalisation of the classical Gauss theorem is used to rewrite these multipole moments as integrals over a surface at infinity. It is shown that this generalisation leads to asymptotic relativistic multipole moments, recovering the multipoles of Geroch or Thorne, when the integrals are evaluated in asympotically cartesian harmonic coordinates. Relationships between this result and the Thorne definition and the classical theory of moments are shown.

  6. Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor

    NASA Astrophysics Data System (ADS)

    Wu, Xiongwu; Pickard, Frank C.; Brooks, Bernard R.

    2016-10-01

    Isotropic periodic sum (IPS) is a method to calculate long-range interactions based on the homogeneity of simulation systems. By using the isotropic periodic images of a local region to represent remote structures, long-range interactions become a function of the local conformation. This function is called the IPS potential; it folds long-ranged interactions into a short-ranged potential and can be calculated as efficiently as a cutoff method. It has been demonstrated that the IPS method produces consistent simulation results, including free energies, as the particle mesh Ewald (PME) method. By introducing the multipole homogeneous background approximation, this work derives multipole IPS potentials, abbreviated as IPSMm, with m being the maximum order of multipole interactions. To efficiently calculate the multipole interactions in Cartesian space, we propose a vector relation that calculates a multipole tensor as a dot product of a radial potential vector and a directional vector. Using model systems with charges, dipoles, and/or quadrupoles, with and without polarizability, we demonstrate that multipole interactions of order m can be described accurately with the multipole IPS potential of order 2 or m - 1, whichever is higher. Through simulations with the multipole IPS potentials, we examined energetic, structural, and dynamic properties of the model systems and demonstrated that the multipole IPS potentials produce very similar results as PME with a local region radius (cutoff distance) as small as 6 Å.

  7. Fast Multipole Method in Simulations of Aqueous Systems

    DTIC Science & Technology

    1993-04-14

    the primitive cell in the system, the system is mapped back to a fully periodic system. One may be tempted to use the summed operator that was... primitive cell has been periodically replicated to fill a sphere with very large radius. Outside of the sphere space is assumed to be filled with a

  8. Kelvin transformation and inverse multipoles in electrostatics

    NASA Astrophysics Data System (ADS)

    Amaral, R. L. P. G.; Ventura, O. S.; Lemos, N. A.

    2017-03-01

    The inversion in the sphere or Kelvin transformation, which exchanges the radial coordinate for its inverse, is used as a guide to relate distinct electrostatic problems with dual features. The exact solution of some nontrivial problems are obtained through the mapping from simple highly symmetric systems. In particular, the concept of multipole expansion is revisited from a point of view opposed to the usual one: the sources are distributed in a region far from the origin while the electrostatic potential is described at points close to it.

  9. Multipole charge conservation and implications on electromagnetic radiation

    NASA Astrophysics Data System (ADS)

    Seraj, Ali

    2017-06-01

    It is shown that conserved charges associated with a specific subclass of gauge symmetries of Maxwell electrodynamics are proportional to the well known electric mul-tipole moments. The symmetries are residual gauge transformations surviving the Lorenz gauge, with nontrivial conserved charge at spatial infinity. These "Multipole charges" receive contributions both from the charged matter and electromagnetic fields. The former is nothing but the electric multipole moment of the source. In a stationary configuration, there is a novel equipartition relation between the two contributions. The multipole charge, while conserved, can freely interpolate between the source and the electromagnetic field, and therefore can be propagated with the radiation. Using the multipole charge conservation, we obtain infinite number of constraints over the radiation produced by the dynamics of charged matter.

  10. Reflection and refraction of multipole radiation by an interface.

    PubMed

    Arnoldus, Henk F

    2005-01-01

    Reflection and refraction of electromagnetic multipole radiation by an interface is studied. The multipole can be electric or magnetic and is of arbitrary order (dipole, quadrupole). From the angular spectrum representation of the radiation emitted by the multipole, I have obtained the angular spectrum representations of the reflected and transmitted fields, which involve the Fresnel reflection and transmission coefficients. The intensity distribution in the far field is evaluated with the method of stationary phase. The result is very simple in appearance and can be expressed in terms of two auxiliary functions of a complex variable. By exchanging the Fresnel coefficients for s and p polarization, the result for an electric multipole can be obtained from the result for a magnetic multipole.

  11. Equivalent multipole operators for degenerate Rydberg states

    SciTech Connect

    Ostrovsky, V. N.; Vrinceanu, D.; Flannery, M. R.

    2006-08-15

    As shown by Pauli, [Z. Phys. 36, 336 (1926)], the electric dipole operator r can be replaced by the Runge-Lenz vector A when operating within the n{sup 2} degenerate manifold of hydrogenic states of principal quantum number n. We seek to develop similar rules for higher multipole operators by expressing equivalent operators in terms only of the two vector constants of motion - the orbital angular momentum L and the Runge-Lenz vector A - appropriate to the degenerate hydrogenic shell. Equivalence of two operators means here that they yield identical matrix elements within a subspace of Hilbert space that corresponds to fixed n. Such equivalent-operator techniques permit direct algebraic calculation of perturbations of Rydberg atoms by external fields and often exact analytical results for transition probabilities. Explicit expressions for equivalent quadrupole and octupole operators are derived, examples are provided, and general aspects of the problem are discussed.

  12. Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules

    SciTech Connect

    Bereau, Tristan; Andrienko, Denis; von Lilienfeld, O. Anatole

    2015-07-01

    Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model for multipole coefficients of atom types H, C, O, N, S, F, and Cl in any molecular conformation. The model is trained on quantum chemical results for atoms in varying chemical environments drawn from thousands of organic molecules. Multipoles in systems with neutral, cationic, and anionic molecular charge states are treated with individual models. The models’ predictive accuracy and applicability are illustrated by evaluating intermolecular interaction energies of nearly 1,000 dimers and the cohesive energy of the benzene crystal.

  13. Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules.

    PubMed

    Bereau, Tristan; Andrienko, Denis; von Lilienfeld, O Anatole

    2015-07-14

    Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model for multipole coefficients of atom types H, C, O, N, S, F, and Cl in any molecular conformation. The model is trained on quantum-chemical results for atoms in varying chemical environments drawn from thousands of organic molecules. Multipoles in systems with neutral, cationic, and anionic molecular charge states are treated with individual models. The models' predictive accuracy and applicability are illustrated by evaluating intermolecular interaction energies of nearly 1,000 dimers and the cohesive energy of the benzene crystal.

  14. Multipole Matrix of Green Function of Laplace Equation

    NASA Astrophysics Data System (ADS)

    Makuch, K.; Górka, P.

    Multipole matrix elements of Green function of Laplace equation are calculated. The multipole matrix elements of Green function in electrostatics describe potential on a sphere which is produced by a charge distributed on the surface of a different (possibly overlapping) sphere of the same radius. The matrix elements are defined by double convolution of two spherical harmonics with the Green function of Laplace equation. The method we use relies on the fact that in the Fourier space the double convolution has simple form. Therefore we calculate the multipole matrix from its Fourier transform. An important part of our considerations is simplification of the three dimensional Fourier transformation of general multipole matrix by its rotational symmetry to the one-dimensional Hankel transformation.

  15. Nonlinear ion dynamics in a radiofrequency multipole trap

    NASA Astrophysics Data System (ADS)

    Rozhdestvenskii, Yu. V.; Rudyi, S. S.

    2017-08-01

    Nonlinear dynamics of a charged particle in a radiofrequency multipole ion trap has been studied for the first time by the method of direct averaging over rapid field oscillations. An expression for the twodimensional effective potential of this trap is obtained, and regions of ion localization are determined. A Poincaré section is presented that clearly demonstrates the nonlinear character of ion dynamics in the multipole trap.

  16. Multipole moments of bumpy black holes

    SciTech Connect

    Vigeland, Sarah J.

    2010-11-15

    General relativity predicts the existence of black holes, compact objects whose spacetimes depend only on their mass, spin, and charge in vacuum (the 'no-hair' theorem). As various observations probe deeper into the strong fields of black hole candidates, it is becoming possible to test this prediction. Previous work suggested that such tests can be performed by measuring whether the multipolar structure of black hole candidates has the form that general relativity demands, and introduced a family of 'bumpy black hole' spacetimes to be used for making these measurements. These spacetimes have generalized multipoles, where the deviation from the Kerr metric depends on the spacetime's 'bumpiness'. In this paper, we show how to compute the Geroch-Hansen moments of a bumpy black hole, demonstrating that there is a clean mapping between the deviations used in the bumpy black hole formalism and the Geroch-Hansen moments. We also extend our previous results to define bumpy black holes whose current moments, analogous to magnetic moments of electrodynamics, deviate from the canonical Kerr value.

  17. Electromagnetic treatment of the multipole resonance probe

    NASA Astrophysics Data System (ADS)

    Lapke, Martin; Mussenbrock, Thomas; Brinkmann, Ralf Peter

    2009-10-01

    We present an electromagnetic model of the ``multipole resonance probe'' (MRP)-- a diagnostic concept which enables the simultaneous determination of plasma density, electron temperature, and collision rate in low-pressure gas discharges. The MRP is a radio-frequency driven probe of particular spherical design. In an idealized version the probe consists of two dielectrically shielded, conducting hemispheres. Driven by a radio-frequency source, the hemispheres are powered symmetrically. An analysis of the absorption spectrum shows a multitude of resonances, which allows for an analytical evaluation of the measured signal. The signal provides information on the distribution of the plasma in the probe's vicinity, from which the values of electron density, electron temperature and collision rate can be inferred. In this contribution the MRP will be modeled electromagnetically. Based on a comparision between full electromagnetic and electrostatic treatment, we show that a previously presented electrostatic treatment [1] was well justified.[4pt] [1] M.Lapke et al., Appl. Phys. Lett. 93, 051502 (2008)

  18. Optical angular momentum: Multipole transitions and photonics

    SciTech Connect

    Andrews, David L.

    2010-03-15

    The premise that multipolar decay should produce photons uniquely imprinted with a measurably corresponding angular momentum is shown in general to be untrue. To assume a one-to-one correlation between the transition multipoles involved in source decay and detector excitation is to impose a generally unsupportable one-to-one correlation between the multipolar form of emission transition and a multipolar character for the detected field. It is specifically proven impossible to determine without ambiguity, by use of any conventional detector, and for any photon emitted through the nondipolar decay of an atomic excited state, a unique multipolar character for the transition associated with its generation. Consistent with the angular quantum uncertainty principle, removal of a detector from the immediate vicinity of the source produces a decreasing angular uncertainty in photon propagation direction, reflected in an increasing range of integer values for the measured angular momentum. In such a context it follows that when the decay of an electronic excited state occurs by an electric quadrupolar transition, for example, any assumption that the radiation so produced is conveyed in the form of 'quadrupole photons' is experimentally unverifiable. The results of the general proof based on irreducible tensor analysis invite experimental verification, and they signify certain limitations on quantum optical data transmission.

  19. Orientation Measurement Based on Magnetic Inductance by the Extended Distributed Multi-Pole Model

    PubMed Central

    Wu, Fang; Moon, Seung Ki; Son, Hungsun

    2014-01-01

    This paper presents a novel method to calculate magnetic inductance with a fast-computing magnetic field model referred to as the extended distributed multi-pole (eDMP) model. The concept of mutual inductance has been widely applied for position/orientation tracking systems and applications, yet it is still challenging due to the high demands in robust modeling and efficient computation in real-time applications. Recently, numerical methods have been utilized in design and analysis of magnetic fields, but this often requires heavy computation and its accuracy relies on geometric modeling and meshing that limit its usage. On the other hand, an analytical method provides simple and fast-computing solutions but is also flawed due to its difficulties in handling realistic and complex geometries such as complicated designs and boundary conditions, etc. In this paper, the extended distributed multi-pole model (eDMP) is developed to characterize a time-varying magnetic field based on an existing DMP model analyzing static magnetic fields. The method has been further exploited to compute the mutual inductance between coils at arbitrary locations and orientations. Simulation and experimental results of various configurations of the coils are presented. Comparison with the previously published data shows not only good performance in accuracy, but also effectiveness in computation. PMID:24977389

  20. Multipole moments in the effective fragment potential method

    DOE PAGES

    Bertoni, Colleen; Slipchenko, Lyudmila V.; Misquitta, Alston J.; ...

    2017-02-17

    In the effective fragment potential (EFP) method the Coulomb potential is represented using a set of multipole moments generated by the distributed multipole analysis (DMA) method. Misquitta, Stone, and Fazeli recently developed a basis space-iterated stockholder atom (BS-ISA) method to generate multipole moments. This study assesses the accuracy of the EFP interaction energies using sets of multipole moments generated from the BS-ISA method, and from several versions of the DMA method (such as analytic and numeric grid-based), with varying basis sets. Both methods lead to reasonable results, although using certain implementations of the DMA method can result in large errors.more » With respect to the CCSD(T)/CBS interaction energies, the mean unsigned error (MUE) of the EFP method for the S22 data set using BS-ISA–generated multipole moments and DMA-generated multipole moments (using a small basis set and the analytic DMA procedure) is 0.78 and 0.72 kcal/mol, respectively. Here, the MUE accuracy is on the same order as MP2 and SCS-MP2. The MUEs are lower than in a previous study benchmarking the EFP method without the EFP charge transfer term, demonstrating that the charge transfer term increases the accuracy of the EFP method. Regardless of the multipole moment method used, it is likely that much of the error is due to an insufficient short-range electrostatic term (i.e., charge penetration term), as shown by comparisons with symmetry-adapted perturbation theory.« less

  1. Validation of an analytical method based on the high-resolution continuum source flame atomic absorption spectrometry for the fast-sequential determination of several hazardous/priority hazardous metals in soil

    PubMed Central

    2013-01-01

    Background The aim of this paper was the validation of a new analytical method based on the high-resolution continuum source flame atomic absorption spectrometry for the fast-sequential determination of several hazardous/priority hazardous metals (Ag, Cd, Co, Cr, Cu, Ni, Pb and Zn) in soil after microwave assisted digestion in aqua regia. Determinations were performed on the ContrAA 300 (Analytik Jena) air-acetylene flame spectrometer equipped with xenon short-arc lamp as a continuum radiation source for all elements, double monochromator consisting of a prism pre-monocromator and an echelle grating monochromator, and charge coupled device as detector. For validation a method-performance study was conducted involving the establishment of the analytical performance of the new method (limits of detection and quantification, precision and accuracy). Moreover, the Bland and Altman statistical method was used in analyzing the agreement between the proposed assay and inductively coupled plasma optical emission spectrometry as standardized method for the multielemental determination in soil. Results The limits of detection in soil sample (3σ criterion) in the high-resolution continuum source flame atomic absorption spectrometry method were (mg/kg): 0.18 (Ag), 0.14 (Cd), 0.36 (Co), 0.25 (Cr), 0.09 (Cu), 1.0 (Ni), 1.4 (Pb) and 0.18 (Zn), close to those in inductively coupled plasma optical emission spectrometry: 0.12 (Ag), 0.05 (Cd), 0.15 (Co), 1.4 (Cr), 0.15 (Cu), 2.5 (Ni), 2.5 (Pb) and 0.04 (Zn). Accuracy was checked by analyzing 4 certified reference materials and a good agreement for 95% confidence interval was found in both methods, with recoveries in the range of 94–106% in atomic absorption and 97–103% in optical emission. Repeatability found by analyzing real soil samples was in the range 1.6–5.2% in atomic absorption, similar with that of 1.9–6.1% in optical emission spectrometry. The Bland and Altman method showed no statistical significant difference

  2. Validation of an analytical method based on the high-resolution continuum source flame atomic absorption spectrometry for the fast-sequential determination of several hazardous/priority hazardous metals in soil.

    PubMed

    Frentiu, Tiberiu; Ponta, Michaela; Hategan, Raluca

    2013-03-01

    The aim of this paper was the validation of a new analytical method based on the high-resolution continuum source flame atomic absorption spectrometry for the fast-sequential determination of several hazardous/priority hazardous metals (Ag, Cd, Co, Cr, Cu, Ni, Pb and Zn) in soil after microwave assisted digestion in aqua regia. Determinations were performed on the ContrAA 300 (Analytik Jena) air-acetylene flame spectrometer equipped with xenon short-arc lamp as a continuum radiation source for all elements, double monochromator consisting of a prism pre-monocromator and an echelle grating monochromator, and charge coupled device as detector. For validation a method-performance study was conducted involving the establishment of the analytical performance of the new method (limits of detection and quantification, precision and accuracy). Moreover, the Bland and Altman statistical method was used in analyzing the agreement between the proposed assay and inductively coupled plasma optical emission spectrometry as standardized method for the multielemental determination in soil. The limits of detection in soil sample (3σ criterion) in the high-resolution continuum source flame atomic absorption spectrometry method were (mg/kg): 0.18 (Ag), 0.14 (Cd), 0.36 (Co), 0.25 (Cr), 0.09 (Cu), 1.0 (Ni), 1.4 (Pb) and 0.18 (Zn), close to those in inductively coupled plasma optical emission spectrometry: 0.12 (Ag), 0.05 (Cd), 0.15 (Co), 1.4 (Cr), 0.15 (Cu), 2.5 (Ni), 2.5 (Pb) and 0.04 (Zn). Accuracy was checked by analyzing 4 certified reference materials and a good agreement for 95% confidence interval was found in both methods, with recoveries in the range of 94-106% in atomic absorption and 97-103% in optical emission. Repeatability found by analyzing real soil samples was in the range 1.6-5.2% in atomic absorption, similar with that of 1.9-6.1% in optical emission spectrometry. The Bland and Altman method showed no statistical significant difference between the two spectrometric

  3. Multipole Expansion for a Single Helical Current Conductor

    NASA Astrophysics Data System (ADS)

    Tominaka, T.; Hatanaka, K.; Katayama, T.

    1997-05-01

    The purpose of this paper is to give the expression of the multipole expansion for a single helical current conductor. This analytical expression will be useful for the electromagnetic analysis of various helical coils such as helical dipoles, multifilamentary superconductors and superconducting strands. The present treatment of the multipole expansion for a single helical current conductor is derived as the extension of the case for a single straight current conductor. In addition, the comparison between the analytical and numerical calculations is presented for a single helical current conductor. As a result, the agreement between the analytical and numerical calculations is quite good, except the region near the radius of a single helical current conductor. Then, for the sum of the multipole expansion for a single helical current conductor, the Cesaro's method of summation are adopted.

  4. Atom-partitioned multipole expansions for electrostatic potential boundary conditions

    SciTech Connect

    Lee, M.; Leiter, K.; Eisner, C.; Knap, J.

    2017-01-01

    Applications such as grid-based real-space density functional theory (DFT) use the Poisson equation to compute electrostatics. However, the expected long tail of the electrostatic potential requires either the use of a large and costly outer domain or Dirichlet boundary conditions estimated via multipole expansion. We find that the oft-used single-center spherical multipole expansion is only appropriate for isotropic mesh domains such as spheres and cubes. In this work, we introduce a method suitable for high aspect ratio meshes whereby the charge density is partitioned into atomic domains and multipoles are computed for each domain. While this approach is moderately more expensive than a single-center expansion, it is numerically stable and still a small fraction of the overall cost of a DFT calculation. The net result is that when high aspect ratio systems are being studied, form-fitted meshes can now be used in lieu of cubic meshes to gain computational speedup.

  5. Geometry-dependent atomic multipole models for the water molecule

    NASA Astrophysics Data System (ADS)

    Loboda, O.; Millot, C.

    2017-10-01

    Models of atomic electric multipoles for the water molecule have been optimized in order to reproduce the electric potential around the molecule computed by ab initio calculations at the coupled cluster level of theory with up to noniterative triple excitations in an augmented triple-zeta quality basis set. Different models of increasing complexity, from atomic charges up to models containing atomic charges, dipoles, and quadrupoles, have been obtained. The geometry dependence of these atomic multipole models has been investigated by changing bond lengths and HOH angle to generate 125 molecular structures (reduced to 75 symmetry-unique ones). For several models, the atomic multipole components have been fitted as a function of the geometry by a Taylor series of fourth order in monomer coordinate displacements.

  6. Atom-partitioned multipole expansions for electrostatic potential boundary conditions

    NASA Astrophysics Data System (ADS)

    Lee, M.; Leiter, K.; Eisner, C.; Knap, J.

    2017-01-01

    Applications such as grid-based real-space density functional theory (DFT) use the Poisson equation to compute electrostatics. However, the expected long tail of the electrostatic potential requires either the use of a large and costly outer domain or Dirichlet boundary conditions estimated via multipole expansion. We find that the oft-used single-center spherical multipole expansion is only appropriate for isotropic mesh domains such as spheres and cubes. In this work, we introduce a method suitable for high aspect ratio meshes whereby the charge density is partitioned into atomic domains and multipoles are computed for each domain. While this approach is moderately more expensive than a single-center expansion, it is numerically stable and still a small fraction of the overall cost of a DFT calculation. The net result is that when high aspect ratio systems are being studied, form-fitted meshes can now be used in lieu of cubic meshes to gain computational speedup.

  7. Analysis of the diamagnetic effect in multipole Galatea traps

    NASA Astrophysics Data System (ADS)

    Bishaev, A. M.; Bugrova, A. I.; Gavrikov, M. B.; Kozintseva, M. V.; Lipatov, A. S.; Savel'ev, V. V.; Sigov, A. S.; Smirnov, P. G.; Tarelkin, I. A.; Khramtsov, P. P.

    2013-04-01

    The toroidal current emerging after the injection of a plasmoid through the magnetic shell of the Trimyx-3M (microwave) multipole trap is measured using the Rogowski loop. This current is due to diamagnetism of the plasma. The relation between the diamagnetic current and the maximal plasma pressure produced at the magnetic field separatrix is obtained. It is shown hence that magnetic measurements in a multi-pole trap for a known concentration make it possible to determine the plasma temperature in the trap and the energy confinement time.

  8. Novel multipole Wien filter as three-dimensional spin manipulator

    SciTech Connect

    Yasue, T. Suzuki, M.; Koshikawa, T.; Tsuno, K.; Goto, S.; Arai, Y.

    2014-04-15

    Spin polarized electron beam is often used in material characterizations which relates to magnetism as well as in the high energy particle physics. The manipulation of the spin polarization toward the arbitrary direction is indispensable in such studies. In the present work, a novel multipole Wien filter is proposed as the three-dimensional spin manipulator, and a prototype 8-pole Wien filter is developed. It is applied to spin polarized low energy electron microscopy, and the variation of the magnetic contrast with managing the spin polarization is evaluated. It is confirmed that the novel multipole Wien filter can manipulate the spin polarization three-dimensionally.

  9. Impedance loading and radiation of finite aperture multipole sources in fluid filled boreholes

    NASA Astrophysics Data System (ADS)

    Geerits, Tim W.; Kranz, Burkhard

    2017-04-01

    In the exploration of oil and gas finite aperture multipole borehole acoustic sources are commonly used to excite borehole modes in a fluid-filled borehole surrounded by a (poro-) elastic formation. Due to the mutual interaction of the constituent sources and their immediate proximity to the formation it has been unclear how and to what extent these effects influence radiator performance. We present a theory, based on the equivalent surface source formulation for fluid-solid systems that incorporates these 'loading' effects and allows for swift computation of the multipole source dimensionless impedance, the associated radiator motion and the resulting radiated wave field in borehole fluid and formation. Dimensionless impedance results are verified through a comparison with finite element modeling results in the cases of a logging while drilling tool submersed in an unbounded fluid and a logging while drilling tool submersed in a fluid filled borehole surrounded by a fast and a slow formation. In all these cases we consider a monopole, dipole and quadrupole excitation, as these cases are relevant to many borehole acoustic applications. Overall, we obtain a very good agreement.

  10. A genetic algorithm for optimizing multi-pole Debye models of tissue dielectric properties.

    PubMed

    Clegg, J; Robinson, M P

    2012-10-07

    Models of tissue dielectric properties (permittivity and conductivity) enable the interactions of tissues and electromagnetic fields to be simulated, which has many useful applications in microwave imaging, radio propagation, and non-ionizing radiation dosimetry. Parametric formulae are available, based on a multi-pole model of tissue dispersions, but although they give the dielectric properties over a wide frequency range, they do not convert easily to the time domain. An alternative is the multi-pole Debye model which works well in both time and frequency domains. Genetic algorithms are an evolutionary approach to optimization, and we found that this technique was effective at finding the best values of the multi-Debye parameters. Our genetic algorithm optimized these parameters to fit to either a Cole-Cole model or to measured data, and worked well over wide or narrow frequency ranges. Over 10 Hz-10 GHz the best fits for muscle, fat or bone were each found for ten dispersions or poles in the multi-Debye model. The genetic algorithm is a fast and effective method of developing tissue models that compares favourably with alternatives such as the rational polynomial fit.

  11. A genetic algorithm for optimizing multi-pole Debye models of tissue dielectric properties

    NASA Astrophysics Data System (ADS)

    Clegg, J.; Robinson, M. P.

    2012-10-01

    Models of tissue dielectric properties (permittivity and conductivity) enable the interactions of tissues and electromagnetic fields to be simulated, which has many useful applications in microwave imaging, radio propagation, and non-ionizing radiation dosimetry. Parametric formulae are available, based on a multi-pole model of tissue dispersions, but although they give the dielectric properties over a wide frequency range, they do not convert easily to the time domain. An alternative is the multi-pole Debye model which works well in both time and frequency domains. Genetic algorithms are an evolutionary approach to optimization, and we found that this technique was effective at finding the best values of the multi-Debye parameters. Our genetic algorithm optimized these parameters to fit to either a Cole-Cole model or to measured data, and worked well over wide or narrow frequency ranges. Over 10 Hz-10 GHz the best fits for muscle, fat or bone were each found for ten dispersions or poles in the multi-Debye model. The genetic algorithm is a fast and effective method of developing tissue models that compares favourably with alternatives such as the rational polynomial fit.

  12. Prediction of conformationally dependent atomic multipole moments in carbohydrates.

    PubMed

    Cardamone, Salvatore; Popelier, Paul L A

    2015-12-15

    The conformational flexibility of carbohydrates is challenging within the field of computational chemistry. This flexibility causes the electron density to change, which leads to fluctuating atomic multipole moments. Quantum Chemical Topology (QCT) allows for the partitioning of an "atom in a molecule," thus localizing electron density to finite atomic domains, which permits the unambiguous evaluation of atomic multipole moments. By selecting an ensemble of physically realistic conformers of a chemical system, one evaluates the various multipole moments at defined points in configuration space. The subsequent implementation of the machine learning method kriging delivers the evaluation of an analytical function, which smoothly interpolates between these points. This allows for the prediction of atomic multipole moments at new points in conformational space, not trained for but within prediction range. In this work, we demonstrate that the carbohydrates erythrose and threose are amenable to the above methodology. We investigate how kriging models respond when the training ensemble incorporating multiple energy minima and their environment in conformational space. Additionally, we evaluate the gains in predictive capacity of our models as the size of the training ensemble increases. We believe this approach to be entirely novel within the field of carbohydrates. For a modest training set size of 600, more than 90% of the external test configurations have an error in the total (predicted) electrostatic energy (relative to ab initio) of maximum 1 kJ mol(-1) for open chains and just over 90% an error of maximum 4 kJ mol(-1) for rings.

  13. Kaon photoproduction in field theoretic and multipoles approaches

    NASA Astrophysics Data System (ADS)

    Mart, T.

    2017-07-01

    In this paper we review our strategy to update the phenomenological model Kaon-Maid, which has been used since the year of 2000 and starts to indicate some inconsistencies with the presently available experimental data. There are two approaches used to this end, i.e., the field-theoretic and multipoles models. The advantages and disadvantages of both models are briefly discussed.

  14. A Guide to Electronic Multipoles in Photon Scattering and Absorption

    NASA Astrophysics Data System (ADS)

    Lovesey, Stephen William; Balcar, Ewald

    2013-02-01

    The practice of replacing matrix elements in atomic calculations by those of convenient operators with strong physical appeal has a long history, and in condensed matter physics it is perhaps best known through use of operator equivalents in electron resonance by Elliott and Stevens. Likewise, electronic multipoles, created with irreducible spherical-tensors, to represent charge-like and magnetic-like quantities are widespread in modern physics. Examples in recent headlines include a magnetic charge (a monopole), an anapole (a dipole) and a triakontadipole (a magnetic-like atomic multipole of rank 5). In this communication, we aim to guide the reader through use of atomic, spherical multipoles in photon scattering, and resonant Bragg diffraction and dichroic signals in particular. Applications to copper oxide CuO and neptunium dioxide (NpO2) are described. In keeping with it being a simple guide, there is sparse use in the communication of algebra and expressions are gathered from the published literature and not derived, even when central to the exposition. An exception is a thorough grounding, contained in an Appendix, for an appropriate version of the photon scattering length based on quantum electrodynamics. A theme of the guide is application of symmetry in scattering, in particular constraints imposed on results by symmetry in crystals. To this end, a second Appendix catalogues constraints on multipoles imposed by symmetry in crystal point-groups.

  15. Real space electrostatics for multipoles. I. Development of methods

    NASA Astrophysics Data System (ADS)

    Lamichhane, Madan; Gezelter, J. Daniel; Newman, Kathie E.

    2014-10-01

    We have extended the original damped-shifted force (DSF) electrostatic kernel and have been able to derive three new electrostatic potentials for higher-order multipoles that are based on truncated Taylor expansions around the cutoff radius. These include a shifted potential (SP) that generalizes the Wolf method for point multipoles, and Taylor-shifted force (TSF) and gradient-shifted force (GSF) potentials that are both generalizations of DSF electrostatics for multipoles. We find that each of the distinct orientational contributions requires a separate radial function to ensure that pairwise energies, forces, and torques all vanish at the cutoff radius. In this paper, we present energy, force, and torque expressions for the new models, and compare these real-space interaction models to exact results for ordered arrays of multipoles. We find that the GSF and SP methods converge rapidly to the correct lattice energies for ordered dipolar and quadrupolar arrays, while the TSF is too severe an approximation to provide accurate convergence to lattice energies. Because real-space methods can be made to scale linearly with system size, SP and GSF are attractive options for large Monte Carlo and molecular dynamics simulations, respectively.

  16. Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method.

    PubMed

    Watson, Mark A; Kurashige, Yuki; Nakajima, Takahito; Hirao, Kimihiko

    2008-02-07

    A linear-scaling implementation of the Gaussian and finite-element Coulomb (GFC) method is presented for the rapid computation of the electronic Coulomb potential. The current work utilizes the fast multipole method (FMM) for the evaluation of the Poisson equation boundary condition. The FMM affords significant savings for small- and medium-sized systems and overcomes the bottleneck in the GFC method for very large systems. Compared to an exact analytical treatment of the boundary, more than 100-fold speedups are observed for systems with more than 1000 basis functions without any significant loss of accuracy. We present CPU times to demonstrate the effectiveness of the linear-scaling GFC method for both one-dimensional polyalanine chains and the challenging case of three-dimensional diamond fragments.

  17. Multipole structure of current vectors in curved space-time

    NASA Astrophysics Data System (ADS)

    Harte, Abraham I.

    2007-01-01

    A method is presented which allows the exact construction of conserved (i.e., divergence-free) current vectors from appropriate sets of multipole moments. Physically, such objects may be taken to represent the flux of particles or electric charge inside some classical extended body. Several applications are discussed. In particular, it is shown how to easily write down the class of all smooth and spatially bounded currents with a given total charge. This implicitly provides restrictions on the moments arising from the smoothness of physically reasonable vector fields. We also show that requiring all of the moments to be constant in an appropriate sense is often impossible. This likely limits the applicability of the Ehlers-Rudolph-Dixon notion of quasirigid motion. A simple condition is also derived that allows currents to exist in two different space-times with identical sets of multipole moments (in a natural sense).

  18. Optical theorem for multipole sources in wave diffraction theory

    NASA Astrophysics Data System (ADS)

    Eremin, Yu. A.; Sveshnikov, A. G.

    2016-05-01

    The optical theorem is generalized to the case of local body excitation by multipole sources. It is found that, to calculate the extinction cross section, it is sufficient to calculate the scattered field derivatives at a single point. It is shown that the Purcell factor, which is a rather important parameter, can be represented in analytic form. The result is generalized to the case of a local scatterer incorporated in a homogeneous halfspace.

  19. Prediction of conformationally dependent atomic multipole moments in carbohydrates

    PubMed Central

    Cardamone, Salvatore

    2015-01-01

    The conformational flexibility of carbohydrates is challenging within the field of computational chemistry. This flexibility causes the electron density to change, which leads to fluctuating atomic multipole moments. Quantum Chemical Topology (QCT) allows for the partitioning of an “atom in a molecule,” thus localizing electron density to finite atomic domains, which permits the unambiguous evaluation of atomic multipole moments. By selecting an ensemble of physically realistic conformers of a chemical system, one evaluates the various multipole moments at defined points in configuration space. The subsequent implementation of the machine learning method kriging delivers the evaluation of an analytical function, which smoothly interpolates between these points. This allows for the prediction of atomic multipole moments at new points in conformational space, not trained for but within prediction range. In this work, we demonstrate that the carbohydrates erythrose and threose are amenable to the above methodology. We investigate how kriging models respond when the training ensemble incorporating multiple energy minima and their environment in conformational space. Additionally, we evaluate the gains in predictive capacity of our models as the size of the training ensemble increases. We believe this approach to be entirely novel within the field of carbohydrates. For a modest training set size of 600, more than 90% of the external test configurations have an error in the total (predicted) electrostatic energy (relative to ab initio) of maximum 1 kJ mol−1 for open chains and just over 90% an error of maximum 4 kJ mol−1 for rings. © 2015 Wiley Periodicals, Inc. PMID:26547500

  20. Polarizable Atomic Multipole Solutes in a Generalized Kirkwood Continuum.

    PubMed

    Schnieders, Michael J; Ponder, Jay W

    2007-11-01

    The generalized Born (GB) model of continuum electrostatics is an analytic approximation to the Poisson equation useful for predicting the electrostatic component of the solvation free energy for solutes ranging in size from small organic molecules to large macromolecular complexes. This work presents a new continuum electrostatics model based on Kirkwood's analytic result for the electrostatic component of the solvation free energy for a solute with arbitrary charge distribution. Unlike GB, which is limited to monopoles, our generalized Kirkwood (GK) model can treat solute electrostatics represented by any combination of permanent and induced atomic multipole moments of arbitrary degree. Here we apply the GK model to the newly developed Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field, which includes permanent atomic multipoles through the quadrupole and treats polarization via induced dipoles. A derivation of the GK gradient is presented, which enables energy minimization or molecular dynamics of an AMOEBA solute within a GK continuum. For a series of 55 proteins, GK electrostatic solvation free energies are compared to the Polarizable Multipole Poisson-Boltzmann (PMPB) model and yield a mean unsigned relative difference of 0.9%. Additionally, the reaction field of GK compares well to that of the PMPB model, as shown by a mean unsigned relative difference of 2.7% in predicting the total solvated dipole moment for each protein in this test set. The CPU time needed for GK relative to vacuum AMOEBA calculations is approximately a factor of 3, making it suitable for applications that require significant sampling of configuration space.

  1. The multipole resonance probe: characterization of a prototype

    NASA Astrophysics Data System (ADS)

    Lapke, Martin; Oberrath, Jens; Schulz, Christian; Storch, Robert; Styrnoll, Tim; Zietz, Christian; Awakowicz, Peter; Brinkmann, Ralf Peter; Musch, Thomas; Mussenbrock, Thomas; Rolfes, Ilona

    2011-08-01

    The multipole resonance probe (MRP) was recently proposed as an economical and industry compatible plasma diagnostic device (Lapke et al 2008 Appl. Phys. Lett. 93 051502). This communication reports the experimental characterization of a first MRP prototype in an inductively coupled argon/nitrogen plasma at 10 Pa. The behavior of the device follows the predictions of both an analytical model and a numerical simulation. The obtained electron densities are in excellent agreement with the results of Langmuir probe measurements.

  2. Closed expressions for the magnetic field of toroidal multipole configurations

    SciTech Connect

    Sheffield, G.V.

    1983-04-01

    Closed analytic expressions for the vector potential and the magnetic field for the lower order toroidal multipoles are presented. These expressions can be applied in the study of tokamak plasma cross section shaping. An example of such an application is included. These expressions also allow the vacuum fields required for plasma equilibrium to be specified in a general form independent of a particular coil configuration.

  3. MEASUREMENT OF MULTIPOLE STRENGTHS FROM RHIC BPM DATA.

    SciTech Connect

    TOMAS,R.BAI,M.FISCHER,W.ET AL.

    2004-07-05

    Recently resonance driving terms were successfully measured in the CERN SPS and the BNL RHIC from the Fourier spectrum of BPM data. Based on these measurements a new analysis has been derived to extract multipole strengths. In this paper we present experimental measurements of sextupolar and skew quadrupolar strengths carried out at RHIC. A non-destructive measurement using an AC dipole is also presented.

  4. Charmonium spectrum and electromagnetic transitions with higher multipole contributions

    NASA Astrophysics Data System (ADS)

    Deng, Wei-Jun; Liu, Hui; Gui, Long-Cheng; Zhong, Xian-Hui

    2017-02-01

    The charmonium spectrum is calculated with two nonrelativistic quark models, the linear potential model, and the screened potential model. Using the obtained wave functions, we evaluate the electromagnetic transitions of charmonium states up to 4 S multiplet. The higher multipole contributions are included by a multipole expansion of the electromagnetic interactions. Our results are in reasonable agreement with the measurements. As conventional charmonium states, the radiative decay properties of the newly observed charmoniumlike states, such as X (3823 ), X (3872 ), and X (4140 /4274 ), are discussed. The X (3823 ) as ψ2(1 D ), its radiative decay properties well agree with the observations. From the radiative decay properties of X (3872 ), one cannot exclude it as a χc 1(2 P ) dominant state. We also give discussions of possibly observing the missing charmonium states in radiative transitions, which might provide some useful references to look for them in forthcoming experiments. The higher multipole contributions to the electromagnetic transitions are analyzed as well. It is found that the higher contribution from the magnetic part could give notable corrections to some E1 dominant processes by interfering with the E1 amplitudes. Our predictions for the normalized magnetic quadrupole amplitudes M2 of the χc 1 ,2(1 P )→J /ψ γ processes are in good agreement with the recent CLEO measurements.

  5. A superconducting multipole lens for focusing high energy ions

    NASA Astrophysics Data System (ADS)

    Datzmann, G.; Dollinger, G.; Hinderer, G.; Körner, H.-J.

    1999-10-01

    At the Munich 15 MV tandem accelerator a new two stage microprobe system Supraleitendes Nanoskop für Angewandte Kernphysikalische Experimente (SNAKE) is currently under construction. In contrast to existing facilities, it is projected to focus up to 30 MeV protons as well as heavy ions with maximum energies of 200 MeV q2/ A to a submicron beam spot. In order to achieve this goal, a superconducting lens with inherent multipole corrections and special shaped edges with respect to fringe field calculations was designed. The introduction of superconductivity enables a pole tip field of 1.2 T at 10 mm bore radius and the possibility of auto correction mechanisms. An implemented electrostatic octupole for active field correction will have a maximum field strength in the same order of magnitude as the intrinsic magnetic octupole correction. For an analytical test of the novel concepts of this lens, a multipole detection device on the rotating coil principle has been built. It is capable of measuring small multipole contributions on a strong quadrupole field.

  6. Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities.

    PubMed

    Söderhjelm, Pär; Husberg, Charlotte; Strambi, Angela; Olivucci, Massimo; Ryde, Ulf

    2009-03-10

    We have developed automatic methods to calculate multipoles and anisotropic polarizabilities for all atoms and bond centers in a protein and to include such a model in the calculation of electronic properties at any level of quantum mechanical theory. This approach is applied for the calculation of the electronic spectra of retinal in rhodopsin at the CASPT2//CASSCF level (second-order multiconfigurational perturbation theory) for the wild-type protein, as well as two mutants and isorhodopsin in QM/MM structures based on two crystal structures. We also perform a detailed investigation of the importance and distance dependence of the multipoles and the polarizabilities for both the absolute and the relative absorption energies. It is shown that the model of the surrounding protein strongly influences the spectrum and that different models give widely different results. For example, the Amber 1994 and 2003 force fields give excitation energies that differ by up to 16 kJ/mol. For accurate excitation energies, multipoles up to quadrupoles and anisotropic polarizabilities are needed. However, interactions with residues more than 10 Å from the chromophore can be treated with a standard polarizable force field without any dipoles or quadrupoles.

  7. Development of a multi-pole magnetorheological brake

    NASA Astrophysics Data System (ADS)

    Shiao, Yaojung; Nguyen, Quang-Anh

    2013-06-01

    This paper presents a new approach in the design and optimization of a novel multi-pole magnetorheological (MR) brake that employs magnetic flux more effectively on the surface of the rotor. MR brakes with conventional single ring-type electromagnetic poles have reached the limits of torque enhancement. One major reason is the limitation of the magnetic field strength within the active area of the MR fluid due to the geometric constraints of the coil. The multi-pole MR brake design features multiple electromagnetic poles surrounded by several coils. As a result, the active chaining areas for the MR fluid are greatly increased, and significant brake torque improvement is achieved. The coil structure, as a part of the stator, becomes flexible and customizable in terms of space usage for the winding and bobbin design. In addition, this brake offers extra options in its dimensions for torque enhancement because either the radial or the axial dimensions of the rotor can be increased. Magnetic circuit analysis was conducted to analyze the effects of the design parameters on the field torque. After that, simulations were done to find the optimal design under all major geometric constraints with a given power supply. The results show that the multi-pole MR brake provides a considerable braking torque increase while maintaining a compact and solid design. This is confirmation of its feasibility in actual braking applications.

  8. Multipole gas thruster design. Ph.D. Thesis

    NASA Technical Reports Server (NTRS)

    Isaacson, G. C.

    1977-01-01

    The development of a low field strength multipole thruster operating on both argon and xenon is described. Experimental results were obtained with a 15-cm diameter multipole thruster and are presented for a wide range of discharge-chamber configurations. Minimum discharge losses were 300-350 eV/ion for argon and 200-250 eV/ion for xenon. Ion beam flatness parameters in the plane of the accelerator grid ranged from 0.85 to 0.93 for both propellants. Thruster performance is correlated for a range of ion chamber sizes and operating conditions as well as propellant type and accelerator system open area. A 30-cm diameter ion source designed and built using the procedure and theory presented here-in is shown capable of low discharge losses and flat ion-beam profiles without optimization. This indicates that by using the low field strength multipole design, as well as general performance correlation information provided herein, it should be possible to rapidly translate initial performance specifications into easily fabricated, high performance prototypes.

  9. Multipole interference in the second-harmonic optical radiation from gold nanoparticles.

    PubMed

    Kujala, Sami; Canfield, Brian K; Kauranen, Martti; Svirko, Yuri; Turunen, Jari

    2007-04-20

    We provide experimental evidence of higher multipole (magnetic dipole and electric quadrupole) radiation in second-harmonic (SH) generation from arrays of metal nanoparticles. Fundamental differences in the radiative properties of electric dipoles and higher multipoles yield opposite interference effects observed in the SH intensities measured in the reflected and transmitted directions. These interference effects clearly depend on the polarization of the fundamental field, directly indicating the importance of multipole effects in the nonlinear response. We estimate that higher multipoles contribute up to 20% of the total emitted SH field amplitude for certain polarization configurations.

  10. Investigation of Multipole Electrostatics in Hydration Free Energy Calculations

    PubMed Central

    Shi, Yue; Wu, Chuanjie; Ponder, Jay W.; Ren, Pengyu

    2010-01-01

    Hydration free energy (HFE) is generally used for evaluating molecular solubility, which is an important property for pharmaceutical and chemical engineering processes. Accurately predicting HFE is also recognized as one fundamental capability of molecular mechanics force field. Here we present a systematic investigation on HFE calculations with AMOEBA polarizable force field at various parameterization and simulation conditions. The HFEs of seven small organic molecules have been obtained alchemically using the Bennett Acceptance Ratio (BAR) method. We have compared two approaches to derive the atomic multipoles from quantum mechanical (QM) calculations: one directly from the new distributed multipole analysis (DMA) and the other involving fitting to the electrostatic potential around the molecules. Wave functions solved at the MP2 level with four basis sets (6-311G*, 6-311++G(2d,2p), cc-pVTZ, and aug-cc-pVTZ) are used to derive the atomic multipoles. HFEs from all four basis sets show a reasonable agreement with experimental data (root mean square error 0.63 kcal/mol for aug-ccpVTZ). We conclude that aug-cc-pVTZ gives the best performance when used with AMOEBA, and 6-311++G(2d,2p) is comparable but more efficient for larger systems. The results suggest that the inclusion of diffuse basis functions is important for capturing intermolecular interactions. The effect of long-range correction to van der Waals interaction on the hydration free energies is about 0.1 kcal/mol when the cutoff is 12Å, and increases linearly with the number of atoms in the solute/ligand. In addition, we also discussed the results from a hybrid approach that combines polarizable solute with fixed-charge water in the hydration free energy calculation. PMID:20925089

  11. FURTHER EXPERIENCE WITH SLC PERMANENT MAGNETIC (PM) MULTIPOLES

    SciTech Connect

    Spencer, James E.

    2003-05-29

    PM multipoles have been used in the SLAC damping rings (DR) and their injection and extraction lines since 1985. Due to upgrades of the DR vacuum chambers for higher currents in 1993, there was an opportunity to check some of these magnets[1]. Nothing more was done until a program of real-time radiation measurements was begun in the electron ring to determine causes, levels and effects of integrated gamma and neutron doses on the strengths and harmonic contents for NLC purposes. We discuss results of the latest magnetic measurements, radiation measurement program, semiconductor dosimeters and a few unexpected but interesting conclusions.

  12. Analytical expressions for fringe fields in multipole magnets

    NASA Astrophysics Data System (ADS)

    Muratori, B. D.; Jones, J. K.; Wolski, A.

    2015-06-01

    Fringe fields in multipole magnets can have a variety of effects on the linear and nonlinear dynamics of particles moving along an accelerator beam line. An accurate model of an accelerator must include realistic models of the magnet fringe fields. Fringe fields for dipoles are well understood and can be modeled at an early stage of accelerator design in such codes as mad8, madx, gpt or elegant. Existing techniques for quadrupole and higher order multipoles rely either on the use of a numerical field map, or on a description of the field in the form of a series expansion about a chosen axis. Usually, it is not until the later stages of a design project that such descriptions (based on magnet modeling or measurement) become available. Furthermore, series expansions rely on the assumption that the beam travels more or less on axis throughout the beam line; but in some types of machines (for example, Fixed Field Alternating Gradients or FFAGs) this is not a good assumption. Furthermore, some tracking codes, such as gpt, use methods for including space charge effects that require fields to vary smoothly and continuously along a beam line: in such cases, realistic fringe field models are of significant importance. In this paper, a method for constructing analytical expressions for multipole fringe fields is presented. Such expressions allow fringe field effects to be included in beam dynamics simulations from the start of an accelerator design project, even before detailed magnet design work has been undertaken. The magnetostatic Maxwell equations are solved analytically and a solution that fits all orders of multipoles is derived. Quadrupole fringe fields are considered in detail as these are the ones that give the strongest effects. The analytic expressions for quadrupole fringe fields are compared with data obtained from numerical modeling codes in two cases: a magnet in the high luminosity upgrade of the Large Hadron Collider inner triplet, and a magnet in the

  13. Multipole expansions in the representation of current sources.

    PubMed

    Trontelj, Z; Jazbinsek, V; Erné, S N; Trahms, L

    1991-01-01

    After obtaining the measured magnetic field or its components in the form of an isofield map one has to decide which approximation to use in solving the inverse problem. A single current dipole as an equivalent current source is often used. It will be shown when this approximation fails and one possible way to improve the equivalent source description. The expansion of current multipoles is discussed up to the second order. The localization of an equivalent current source in this case is considered. The application of this type of expansion is analysed and discussed.

  14. Optics in the Multipole Approximation: From Atomic Systems to Solids

    SciTech Connect

    CHOW, WENG W.; KNORR, ANDREAS; KOCH, STEPHAN W.

    1999-09-13

    Starting from the microscopic light-matter interaction in form of the minimal coupling Hamiltonian, the multipole approximation for the optical response of localized electrons in atomic systems is extended to delocalized electrons in solids. A spatial averaging procedure is used to derive the electromagnetic sources for macroscopic Maxwell's equations as well as the corresponding many particle Hamiltonian on a coarse grained length scale. The results are illustrated for semiconductor bulk material up to quadruple moments for the interband transitions, where gauge invariant equations of motion for the optical response are obtained.

  15. Deriving static atomic multipoles from the electrostatic potential.

    PubMed

    Kramer, Christian; Bereau, Tristan; Spinn, Alexander; Liedl, Klaus R; Gedeck, Peter; Meuwly, Markus

    2013-12-23

    The description of molecular systems using multipolar electrostatics calls for automated methods to fit the necessary parameters. In this paper, we describe an open-source software package that allows fitting atomic multipoles (MTPs) from the ab initio electrostatic potential by adequate atom typing and judicious assignment of the local axis system. By enabling the simultaneous fit of several molecules and/or conformations, the package addresses issues of parameter transferability and lack of sampling for buried atoms. We illustrate the method by studying a series of small alcohol molecules, as well as various conformations of protonated butylamine.

  16. Electromagnetic multipole moments of spin 3/2 particles in NKR formalism

    SciTech Connect

    Delgado A, E. German; Napsuciale, Mauro

    2009-04-20

    In this work we present results for Compton scattering off spin 3/2 particles in NKR formalism and relate the behavior of the cross section to the electromagnetic multipole moments of the particle included by this formalism. We obtain expressions for such multipole moments using model independent definitions.

  17. Dipole and higher multipole particle creation in the steady state universe

    NASA Astrophysics Data System (ADS)

    Liboff, Richard L.

    1994-08-01

    The birth of a particle in an otherwise empty universe is studied. The particle is a sphere is a sphere of radius a, with unifrom mass density and surface charge density corresponding to a point dipole p, at the origin. Consistent with equsions of general relativity and Maxwell's equations, gravity and dipole fields propagate away from the particle's initiation with the speed of light. Field energies are supplied by the particle's mass which subsequently decays in time. Asmotic solution to a nonlinear equation for the remaining mass gives the following criterion for the mass to survive the expanding fields: mzero c2 greater than u p, where up is identically = p2/3a3 is the self-energy of the dipole particle. A similar relation is derived for all higher order multipole particles resulting in a parallel inequality with u p replaced by the self-energy of the multipole particle. In all such events, from the monopole to all higher multipole particles, it is found that if the multipole component of self-energy is equated to the starting rest-mass energy of the particle, then the final stae of the system includes a massless multipole particle with its corresponding multipole potential field. As such particles are not observed in nature, it is concluded that for consistency of the steady state universe, the starting rest mass of a multipole particle must exceed the multipole component of its self-energy.

  18. Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules

    PubMed Central

    Ren, Pengyu; Wu, Chuanjie; Ponder, Jay W.

    2011-01-01

    An empirical potential based on permanent atomic multipoles and atomic induced dipoles is reported for alkanes, alcohols, amines, sulfides, aldehydes, carboxylic acids, amides, aromatics and other small organic molecules. Permanent atomic multipole moments through quadrupole moments have been derived from gas phase ab initio molecular orbital calculations. The van der Waals parameters are obtained by fitting to gas phase homodimer QM energies and structures, as well as experimental densities and heats of vaporization of neat liquids. As a validation, the hydrogen bonding energies and structures of gas phase heterodimers with water are evaluated using the resulting potential. For 32 homo- and heterodimers, the association energy agrees with ab initio results to within 0.4 kcal/mol. The RMS deviation of hydrogen bond distance from QM optimized geometry is less than 0.06 Å. In addition, liquid self-diffusion and static dielectric constants computed from molecular dynamics simulation are consistent with experimental values. The force field is also used to compute the solvation free energy of 27 compounds not included in the parameterization process, with a RMS error of 0.69 kcal/mol. The results obtained in this study suggest the AMOEBA force field performs well across different environments and phases. The key algorithms involved in the electrostatic model and a protocol for developing parameters are detailed to facilitate extension to additional molecular systems. PMID:22022236

  19. Vanadium magnetoelectric multipoles in V2O3

    NASA Astrophysics Data System (ADS)

    Lovesey, S. W.; Fernández-Rodríguez, J.; Blanco, J. A.; Sivia, D. S.; Knight, K. S.; Paolasini, L.

    2007-01-01

    We establish the contributions made by the vanadium anapole, and other magnetoelectric multipoles, to the electron ground state of V2O3 in its antiferromagnetic modification. To this end, observations made by resonant x-ray Bragg diffraction are analyzed in terms of a scattering amplitude derived within the atomic model. The amplitude is a coherent sum of E1-E2 and E2-E2 resonance events that is fully compliant with the established chemical (I2/a) and magnetic space groups. One set of values for the V multipoles are found to give a totally satisfactory account of all data collected at two space-group forbidden Bragg reflections in the two polarization channels σ'σ and π'σ ( σ primary polarization, and σ' and π' secondary polarizations). Derived estimates of the V anapole (E1-E2) and V octupole (E2-E2) are good to within a few percent, and the E1-E2 event alone is shown not to adequately describe the diffraction data.

  20. Rogue Mode Shileding in NSLS-II Multipole Vacuum Chambers

    SciTech Connect

    Ferreira, M.; Blednykh, A.; Bacha, B.; Borrelli, A.; Hseuh, H.-C.; Kosciuk, B.; Krinsky, S.; Singh, O.; Vetter, K.

    2011-03-28

    Modes with transverse electric field (TE-modes) in the NSLS-II multipole vacuum chamber can be generated at frequencies above 450MHz due to its geometric dimensions. Since the NSLS-II BPM system monitors signals within 10 MHz band at RF frequency of 500 MHz, frequencies of higher-order modes (HOM) can be generated within the transmission band of the band pass filter. In order to avoid systematic errors in the NSLS-II BPM system, we introduced frequency shift of HOMs by using RF metal shielding located in the antechamber slot. We demonstrated numerical modeling and experimental studies of the spurious TE modes in the NSLS-II vacuum chambers with antechamber slot. Calculated frequencies of TE-modes in considered chambers with and without RF shielding were verified experimentally. Flexible BeCu RF shielding inside each chamber at proper location shifts frequencies of H{sub 10p}-modes above {approx}900MHz, except chambers S6 odd and even. These chambers need special attention because of synchrotron radiation from downstream magnets. S6 odd multipole vacuum chamber needs to be measured and the RF shielding length has to be optimized. RF shielding looks adequate for baseline design. Fifty percent of open space provides adequate pumping speed.

  1. Classification of "multipole" superconductivity in multiorbital systems and its implications

    NASA Astrophysics Data System (ADS)

    Nomoto, T.; Hattori, K.; Ikeda, H.

    2016-11-01

    Motivated by a growing interest in multiorbital superconductors with spin-orbit interactions, we perform the group-theoretical classification of various unconventional superconductivity emerging in symmorphic O , D4, and D6 space groups. The generalized Cooper pairs, which we here call "multipole" superconductivity, possess spin-orbital coupled (multipole) degrees of freedom, instead of the conventional spin singlet/triplet in single-orbital systems. From the classification, we obtain the following key consequences, which have never been focused in the long history of research in this field: (1) A superconducting gap function with Γ9⊗Γ9 in D6 possesses nontrivial momentum dependence different from the usual spin-1/2 classification. (2) Unconventional gap structure can be realized in the BCS approximation of purely local (onsite) interactions irrespective of attraction/repulsion. It implies the emergence of an electron-phonon (e-ph) driven unconventional superconductivity. (3) Reflecting symmetry of orbital basis functions there appear not symmetry protected but inevitable line nodes/gap minima, and thus, anisotropic s -wave superconductivity can be naturally explained even in the absence of competing fluctuations.

  2. Multipole mixing ratios and substate populations in Rn-219

    NASA Astrophysics Data System (ADS)

    Jones, G. D.

    2016-08-01

    Historical alpha-gamma angular correlation data for the decay of 223Ra into excited states of 219Rn have been analysed, using the correct spins of the states involved, for the first time. The analyses produced multipole mixing ratios (E2/M1) of δ (144)=-0.11\\+/- 0.03, δ (154)=0, δ (158)=-0.205\\+/- 0.018 and δ (269)=-0.149\\+/- 0.004 where the nominal transition energies, in keV, are given in brackets. These values are consistent with published values obtained from internal conversion electron spectroscopy. It is also found that δ (324)=0 and δ (338)=-0.235\\+/- 0.030 (where both values differ from current tabulations) and that the sign of the multipole mixing ratio for the 122 keV transition is negative. The 158, 269 and 338 keV states are found to be aligned with high population of M=+/- 3/2 substates and the 127 keV state is believed to have undergone spin relaxation.

  3. A Multipole Expansion Method for Analyzing Lightning Field Changes

    NASA Technical Reports Server (NTRS)

    Koshak, William J.; Krider, E. Philip; Murphy, Martin J.

    1999-01-01

    Changes in the surface electric field are frequently used to infer the locations and magnitudes of lightning-caused changes in thundercloud charge distributions. The traditional procedure is to assume that the charges that are effectively deposited by the flash can be modeled either as a single point charge (the Q model) or a point dipole (the P model). The Q model has four unknown parameters and provides a good description of many cloud-to-ground (CG) flashes. The P model has six unknown parameters and describes many intracloud (IC) discharges. In this paper we introduce a new analysis method that assumes that the change in the cloud charge can be described by a truncated multipole expansion, i.e., there are both monopole and dipole terms in the unknown source distribution, and both terms are applied simultaneously. This method can be used to analyze CG flashes that are accompanied by large changes in the cloud dipole moment and complex IC discharges. If there is enough information content in the measurements, the model can also be generalized to include quadrupole and higher order terms. The parameters of the charge moments are determined using a dme-dimensional grid search in combination with a linear inversion, and because of this, local minima in the error function and the associated solution ambiguities are avoided. The multipole method has been tested on computer-simulated sources and on natural lightning at the NASA Kennedy Space Center and U.S. Air Force Eastern Range.

  4. Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules.

    PubMed

    Ren, Pengyu; Wu, Chuanjie; Ponder, Jay W

    2011-10-11

    An empirical potential based on permanent atomic multipoles and atomic induced dipoles is reported for alkanes, alcohols, amines, sulfides, aldehydes, carboxylic acids, amides, aromatics and other small organic molecules. Permanent atomic multipole moments through quadrupole moments have been derived from gas phase ab initio molecular orbital calculations. The van der Waals parameters are obtained by fitting to gas phase homodimer QM energies and structures, as well as experimental densities and heats of vaporization of neat liquids. As a validation, the hydrogen bonding energies and structures of gas phase heterodimers with water are evaluated using the resulting potential. For 32 homo- and heterodimers, the association energy agrees with ab initio results to within 0.4 kcal/mol. The RMS deviation of hydrogen bond distance from QM optimized geometry is less than 0.06 Å. In addition, liquid self-diffusion and static dielectric constants computed from molecular dynamics simulation are consistent with experimental values. The force field is also used to compute the solvation free energy of 27 compounds not included in the parameterization process, with a RMS error of 0.69 kcal/mol. The results obtained in this study suggest the AMOEBA force field performs well across different environments and phases. The key algorithms involved in the electrostatic model and a protocol for developing parameters are detailed to facilitate extension to additional molecular systems.

  5. Cluster multipole theory for anomalous Hall effect in antiferromagnets

    NASA Astrophysics Data System (ADS)

    Suzuki, M.-T.; Koretsune, T.; Ochi, M.; Arita, R.

    2017-03-01

    We introduce a cluster extension of multipole moments to discuss the anomalous Hall effect (AHE) in both ferromagnetic (FM) and antiferromagnetic (AFM) states in a unified framework. We first derive general symmetry requirements for the AHE in the presence or absence of the spin-orbit coupling by considering the symmetry of the Berry curvature in k space. The cluster multipole (CMP) moments are then defined to quantify the macroscopic magnetization in noncollinear AFM states as a natural generalization of the magnetization in FM states. We identify the macroscopic CMP order which induces the AHE. The theoretical framework is applied to the noncollinear AFM states of Mn3Ir , for which an AHE was predicted in a first-principles calculation, and Mn3Z (Z =Sn ,Ge ), for which a large AHE was recently discovered experimentally. We further compare the AHE in Mn3Z and bcc Fe in terms of the CMP. We show that the AHE in Mn3Z is characterized by the magnetization of a cluster octupole moment in the same manner as that in bcc Fe characterized by the magnetization of the dipole moment.

  6. Optimal design of a new multipole bilayer magnetorheological brake

    NASA Astrophysics Data System (ADS)

    Shiao, Yaojung; Ngoc, Nguyen Anh; Lai, Chien-Hung

    2016-11-01

    This article presents a new high-torque multipole bilayer magneto-rheological brake (MRB). This MRB has a unique structural design with multiple electromagnetic poles and multiple media layers of magnetorheological fluid (MRF). The MRB has two rotors located on the outer and inner sides of a six-pole stator, and therefore, it can provide higher torque and a larger torque-to-volume ratio (TVR) than conventional single- or multipole single-layer MRBs can. Moreover, the problem of potential MRF leakage is solved by using cylindrical separator rings around the stator. In this study, first, the structure of the proposed MRB is introduced. An analog magnetic circuit was built for the MRB to investigate the effects of the MRB parameters on the magnetic field intensity of the MRF layers. In addition, a 3D electromagnetic model of the MRB was developed to simulate and examine the magnetic flux intensity and corresponding braking torque. An approximate optimization method was then applied to obtain the optimal geometric dimensions for the major dimensional parameters of the MRB. The MRB was manufactured and tested to validate its torque and dynamic characteristics. The results showed that the proposed MRB exhibited great enhancement of the braking torque and TVR.

  7. Systematic Improvement of Potential-Derived Atomic Multipoles and Redundancy of the Electrostatic Parameter Space.

    PubMed

    Jakobsen, Sofie; Jensen, Frank

    2014-12-09

    We assess the accuracy of force field (FF) electrostatics at several levels of approximation from the standard model using fixed partial charges to conformational specific multipole fits including up to quadrupole moments. Potential-derived point charges and multipoles are calculated using least-squares methods for a total of ∼1000 different conformations of the 20 natural amino acids. Opposed to standard charge fitting schemes the procedure presented in the current work employs fitting points placed on a single isodensity surface, since the electrostatic potential (ESP) on such a surface determines the ESP at all points outside this surface. We find that the effect of multipoles beyond partial atomic charges is of the same magnitude as the effect due to neglecting conformational dependency (i.e., polarizability), suggesting that the two effects should be included at the same level in FF development. The redundancy at both the partial charge and multipole levels of approximation is quantified. We present an algorithm which stepwise reduces or increases the dimensionality of the charge or multipole parameter space and provides an upper limit of the ESP error that can be obtained at a given truncation level. Thereby, we can identify a reduced set of multipole moments corresponding to ∼40% of the total number of multipoles. This subset of parameters provides a significant improvement in the representation of the ESP compared to the simple point charge model and close to the accuracy obtained using the complete multipole parameter space. The selection of the ∼40% most important multipole sites is highly transferable among different conformations, and we find that quadrupoles are of high importance for atoms involved in π-bonding, since the anisotropic electric field generated in such regions requires a large degree of flexibility.

  8. Gravitational waves from binary systems in circular orbits: convergence of a partially bare multipole expansion

    NASA Astrophysics Data System (ADS)

    Leonard, Stephen W.; Poisson, Eric

    1998-08-01

    The gravitational radiation originating from a compact binary system in circular orbit is usually expressed as an infinite sum over radiative multipole moments. In a slow-motion approximation, each multipole moment is expressed as a post-Newtonian expansion in powers of 0264-9381/15/8/002/img1, the ratio of the orbital velocity to the speed of light. The `bare multipole truncation' of the radiation consists in keeping only the leading-order (Newtonian) term in the post-Newtonian expansion of each moment, but summing over all the multipole moments. In the case of binary systems with small mass ratios, the bare multipole series was shown in a previous paper (Simone et al 1997 Class. Quantum Grav. 14 237) to converge for all values 0264-9381/15/8/002/img2, where e is the base of natural logarithms. (These include all physically relevant values for circular inspiral.) In this paper, we extend the analysis to a `partially bare multipole truncation' of the radiation, in which the leading-order moments are corrected with terms of relative order 0264-9381/15/8/002/img3 (first post-Newtonian, or 1PN, terms) and 0264-9381/15/8/002/img4 (1.5PN terms). We find that the partially bare multipole series also converges for all values 0264-9381/15/8/002/img2, and that it coincides (to within 1%) with the numerically `exact' results for 0264-9381/15/8/002/img6. Although this multipole series converges, it is an unphysical approximation, and the issue of the convergence of the true post-Newtonian series remains open. However, our analysis shows that an eventual failure of the true post-Newtonian series to converge cannot originate from summing over the Newtonian, 1PN and 1.5PN part of all the multipole moments.

  9. Photoproduction of K+Λ in a multipole approach revisited

    NASA Astrophysics Data System (ADS)

    Sakinah, S.; Mart, T.

    2017-07-01

    Kaon photoproduction process γp → K+Λ has been analyzed by using the multipole approach. The present analysis provides an update to our previous model. All nucleon resonances listed in the Particle Data Book, with at least two-star rating, are included in the present model. To construct the background amplitudes we use the Feynman diagram-matic technique, whereas for the resonance amplitudes we exploit the Breit-Wigner formulation. The coupling constants in the background part and the helicity photon couplings in the resonance part are extracted by fitting to around 7400 experimental data points. The results are compared with the previous covariant isobar model, Kaon-Maid, as well as the experimental data. It is found that the present model provides a better agreement with the experimental data.

  10. Multipole Superconductivity in Nonsymmorphic Sr2IrO4

    NASA Astrophysics Data System (ADS)

    Sumita, Shuntaro; Nomoto, Takuya; Yanase, Youichi

    2017-07-01

    Discoveries of marked similarities to high-Tc cuprate superconductors point to the realization of superconductivity in the doped Jeff=1 /2 Mott insulator Sr2IrO4. Contrary to the mother compound of cuprate superconductors, several stacking patterns of in-plane canted antiferromagnetic moments have been reported, which are distinguished by the ferromagnetic components as -++-, ++++, and -+-+ . In this paper, we clarify unconventional features of the superconductivity coexisting with -++- and -+-+ structures. Combining the group theoretical analysis and numerical calculations for an effective Jeff=1 /2 model, we show unusual superconducting gap structures in the -++- state protected by nonsymmorphic magnetic space group symmetry. Furthermore, our calculation shows that the Fulde-Ferrell-Larkin-Ovchinnikov superconductivity is inevitably stabilized in the -+-+ state since the odd-parity magnetic -+-+ order makes the band structure asymmetric by cooperating with spin-orbit coupling. These unusual superconducting properties are signatures of magnetic multipole order in nonsymmorphic crystal.

  11. Planar Multipol-Resonance-Probe: A Spectral Kinetic Approach

    NASA Astrophysics Data System (ADS)

    Friedrichs, Michael; Gong, Junbo; Brinkmann, Ralf Peter; Oberrath, Jens; Wilczek, Sebastian

    2016-09-01

    Measuring plasma parameters, e.g. electron density and electron temperature, is an important procedure to verify the stability and behavior of a plasma process. For this purpose the multipole resonance probe (MRP) represents a satisfying solution to measure the electron density. However the influence of the probe on the plasma through its physical presence makes it unattractive for some processes in industrial application. A solution to combine the benefits of the spherical MRP with the ability to integrate the probe into the plasma reactor is introduced by the planar model of the MRP (pMRP). Introducing the spectral kinetic formalism leads to a reduced simulation-circle compared to particle-in-cell simulations. The model of the pMRP is implemented and first simulation results are presented.

  12. Collisionless Spectral Kinetic Simulation of Ideal Multipole Resonance Probe

    NASA Astrophysics Data System (ADS)

    Gong, Junbo; Wilczek, Sebastian; Szeremley, Daniel; Oberrath, Jens; Eremin, Denis; Dobrygin, Wladislaw; Schilling, Christian; Friedrichs, Michael; Brinkmann, Ralf Peter

    2016-09-01

    Active Plasma Resonance Spectroscopy denotes a class of industry-compatible plasma diagnostic methods which utilize the natural ability of plasmas to resonate on or near the electron plasma frequency ωpe. One particular realization of APRS with a high degree of geometric and electric symmetry is the Multipole Resonance Probe (MRP). The Ideal MRP(IMRP) is an even more symmetric idealization which is suited for theoretical investigations. In this work, a spectral kinetic scheme is presented to investigate the behavior of the IMRP in the low pressure regime. However, due to the velocity difference, electrons are treated as particles whereas ions are only considered as stationary background. In the scheme, the particle pusher integrates the equations of motion for the studied particles, the Poisson solver determines the electric field at each particle position. The proposed method overcomes the limitation of the cold plasma model and covers kinetic effects like collisionless damping.

  13. Analytic Coulomb approximations for dynamic multipole polarizabilities and dispersion forces

    NASA Astrophysics Data System (ADS)

    Lamm, Gene; Szabo, Attila

    1980-03-01

    This paper presents a comprehensive and unified treatment of atomic multipole oscillator strengths, dynamic multipole polarizabilities, and dispersion force constants in a variety of Coulomb-like approximations. A theoretically and computationally superior modification of the original Bates-Damgaard (BD) procedure, referred to here simply as the Coulomb approximation (CA), is introduced. An analytic expression for the dynamic multipole polarizability is found which contains as special cases this quantity within the CA, the extended Coulomb approximation (ECA) of Adelman and Szabo, and the quantum defect orbital (QDO) method of Simons. This expression contains model-dependent parameters determined from ground and excited state ionization potentials and is derived using a powerful approach based on the sturmian representation of a generalized Coulomb Green's function. In addition, this result is obtained within the ECA and QDO models through an extension of the novel algebraic procedure previously used in obtaining the static polarizability within the ECA, thus demonstrating the equivalence of the two approaches. Static quadrupole and scalar and tensor dipole polarizabilities for a variety of mono and divalent ground and excited state systems within the CA, ECA, and QDO models are compared, when possible, with recent experimental and accurate theoretical work. Except for quadrupole polarizabilities of light divalent systems, agreement for all models is very good. For ground state systems, best accuracy is obtained using the ECA. Illustrative calculation for the dynamic dipole polarizability at real and imaginary frequencies for the He 11S and 21S systems within the ECA is presented and compared with the definitive results of Glover and Weinhold (GW). For He 11S, despite an 8% error in the predicted static polarizability, scaling the dynamic polarizability to the GW static value shows the frequency dependence to be accurately represented. The analytic nature of the

  14. Infrared Extrapolations of Electromagnetic Multipole Moments and Transitions

    NASA Astrophysics Data System (ADS)

    Odell, Daniel; Papenbrock, Thomas; Platter, Lucas

    2016-09-01

    Basis truncations introduce systematic errors in observables calculated by representing the nuclear Hamiltonian in finite Hilbert spaces. Recent studies of the infrared convergence of finite basis calculations of energies and radii have led to accurate descriptions of numerical data. I will discuss how these concepts can be applied to the study of bound-state quadrupole moments and transitions as well as multipole transitions between bound-states and the continuum. I will show that good agreement is obtained between analytically derived and numerically computed convergence behavior in finite harmonic oscillator spaces for the nucleon-nucleon system. This opens the way to a more precise understanding of structure and reactions involving heavier nuclei. U.S. Department of Energy, Office of Science under Nos. DEFG02-96ER40963, DE-AC05-00OR22725, DE-SC0008499; US-Israel Binational Science Foundation under Grant No. 2012212; National Science Foundation under Grant Nos. PHY-1516077, PHY-1555030.

  15. Multipole Superconductivity in Nonsymmorphic Sr_{2}IrO_{4}.

    PubMed

    Sumita, Shuntaro; Nomoto, Takuya; Yanase, Youichi

    2017-07-14

    Discoveries of marked similarities to high-T_{c} cuprate superconductors point to the realization of superconductivity in the doped J_{eff}=1/2 Mott insulator Sr_{2}IrO_{4}. Contrary to the mother compound of cuprate superconductors, several stacking patterns of in-plane canted antiferromagnetic moments have been reported, which are distinguished by the ferromagnetic components as -++-, ++++, and -+-+. In this paper, we clarify unconventional features of the superconductivity coexisting with -++- and -+-+ structures. Combining the group theoretical analysis and numerical calculations for an effective J_{eff}=1/2 model, we show unusual superconducting gap structures in the -++- state protected by nonsymmorphic magnetic space group symmetry. Furthermore, our calculation shows that the Fulde-Ferrell-Larkin-Ovchinnikov superconductivity is inevitably stabilized in the -+-+ state since the odd-parity magnetic -+-+ order makes the band structure asymmetric by cooperating with spin-orbit coupling. These unusual superconducting properties are signatures of magnetic multipole order in nonsymmorphic crystal.

  16. Polarizable atomic multipole solutes in a Poisson-Boltzmann continuum

    NASA Astrophysics Data System (ADS)

    Schnieders, Michael J.; Baker, Nathan A.; Ren, Pengyu; Ponder, Jay W.

    2007-03-01

    Modeling the change in the electrostatics of organic molecules upon moving from vacuum into solvent, due to polarization, has long been an interesting problem. In vacuum, experimental values for the dipole moments and polarizabilities of small, rigid molecules are known to high accuracy; however, it has generally been difficult to determine these quantities for a polar molecule in water. A theoretical approach introduced by Onsager [J. Am. Chem. Soc. 58, 1486 (1936)] used vacuum properties of small molecules, including polarizability, dipole moment, and size, to predict experimentally known permittivities of neat liquids via the Poisson equation. Since this important advance in understanding the condensed phase, a large number of computational methods have been developed to study solutes embedded in a continuum via numerical solutions to the Poisson-Boltzmann equation. Only recently have the classical force fields used for studying biomolecules begun to include explicit polarization in their functional forms. Here the authors describe the theory underlying a newly developed polarizable multipole Poisson-Boltzmann (PMPB) continuum electrostatics model, which builds on the atomic multipole optimized energetics for biomolecular applications (AMOEBA) force field. As an application of the PMPB methodology, results are presented for several small folded proteins studied by molecular dynamics in explicit water as well as embedded in the PMPB continuum. The dipole moment of each protein increased on average by a factor of 1.27 in explicit AMOEBA water and 1.26 in continuum solvent. The essentially identical electrostatic response in both models suggests that PMPB electrostatics offers an efficient alternative to sampling explicit solvent molecules for a variety of interesting applications, including binding energies, conformational analysis, and pKa prediction. Introduction of 150mM salt lowered the electrostatic solvation energy between 2 and 13kcal /mole, depending on

  17. Polarizable Atomic Multipole Solutes in a Poisson-Boltzmann Continuum

    PubMed Central

    Schnieders, Michael J.; Baker, Nathan A.; Ren, Pengyu; Ponder, Jay W.

    2008-01-01

    Modeling the change in the electrostatics of organic molecules upon moving from vacuum into solvent, due to polarization, has long been an interesting problem. In vacuum, experimental values for the dipole moments and polarizabilities of small, rigid molecules are known to high accuracy; however, it has generally been difficult to determine these quantities for a polar molecule in water. A theoretical approach introduced by Onsager used vacuum properties of small molecules, including polarizability, dipole moment and size, to predict experimentally known permittivities of neat liquids via the Poisson equation. Since this important advance in understanding the condensed phase, a large number of computational methods have been developed to study solutes embedded in a continuum via numerical solutions to the Poisson-Boltzmann equation (PBE). Only recently have the classical force fields used for studying biomolecules begun to include explicit polarization in their functional forms. Here we describe the theory underlying a newly developed Polarizable Multipole Poisson-Boltzmann (PMPB) continuum electrostatics model, which builds on the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field. As an application of the PMPB methodology, results are presented for several small folded proteins studied by molecular dynamics in explicit water as well as embedded in the PMPB continuum. The dipole moment of each protein increased on average by a factor of 1.27 in explicit water and 1.26 in continuum solvent. The essentially identical electrostatic response in both models suggests that PMPB electrostatics offers an efficient alternative to sampling explicit solvent molecules for a variety of interesting applications, including binding energies, conformational analysis, and pKa prediction. Introduction of 150 mM salt lowered the electrostatic solvation energy between 2–13 kcal/mole, depending on the formal charge of the protein, but had only a

  18. Study of the reciprocity relations for a nonlinear multipole in inhomogeneous magnetic field

    NASA Astrophysics Data System (ADS)

    Ignatjev, V. K.; Perchenko, S. V.

    2017-06-01

    The reciprocity relations for a matrix of nonlinear resistances of a multipole placed in an inhomogeneous magnetic field are obtained based on the material equation of a nonlinear inhomogeneous nonstationary conducting medium in the Landau collision integral approximation. The question about the measured potentials of the multipole terminals in the quasi-stationary mode is discussed. A method for testing the obtained reciprocity relations has been proposed and the experimental data have been presented. It has been shown that the reciprocity relations are valid for a nonlinear multipole within the electric measurement error.

  19. Active and passive compensation of APPLE II-introduced multipole errors through beam-based measurement

    NASA Astrophysics Data System (ADS)

    Chung, Ting-Yi; Huang, Szu-Jung; Fu, Huang-Wen; Chang, Ho-Ping; Chang, Cheng-Hsiang; Hwang, Ching-Shiang

    2016-08-01

    The effect of an APPLE II-type elliptically polarized undulator (EPU) on the beam dynamics were investigated using active and passive methods. To reduce the tune shift and improve the injection efficiency, dynamic multipole errors were compensated using L-shaped iron shims, which resulted in stable top-up operation for a minimum gap. The skew quadrupole error was compensated using a multipole corrector, which was located downstream of the EPU for minimizing betatron coupling, and it ensured the enhancement of the synchrotron radiation brightness. The investigation methods, a numerical simulation algorithm, a multipole error correction method, and the beam-based measurement results are discussed.

  20. Nuclear photonics at ultra-high counting rates and higher multipole excitations

    SciTech Connect

    Thirolf, P. G.; Habs, D.; Filipescu, D.; Gernhaeuser, R.; Guenther, M. M.; Jentschel, M.; Marginean, N.; Pietralla, N.

    2012-07-09

    Next-generation {gamma} beams from laser Compton-backscattering facilities like ELI-NP (Bucharest)] or MEGa-Ray (Livermore) will drastically exceed the photon flux presently available at existing facilities, reaching or even exceeding 10{sup 13}{gamma}/sec. The beam structure as presently foreseen for MEGa-Ray and ELI-NP builds upon a structure of macro-pulses ({approx}120 Hz) for the electron beam, accelerated with X-band technology at 11.5 GHz, resulting in a micro structure of 87 ps distance between the electron pulses acting as mirrors for a counterpropagating intense laser. In total each 8.3 ms a {gamma} pulse series with a duration of about 100 ns will impinge on the target, resulting in an instantaneous photon flux of about 10{sup 18}{gamma}/s, thus introducing major challenges in view of pile-up. Novel {gamma} optics will be applied to monochromatize the {gamma} beam to ultimately {Delta}E/E{approx}10{sup -6}. Thus level-selective spectroscopy of higher multipole excitations will become accessible with good contrast for the first time. Fast responding {gamma} detectors, e.g. based on advanced scintillator technology (e.g. LaBr{sub 3}(Ce)) allow for measurements with count rates as high as 10{sup 6}-10{sup 7}{gamma}/s without significant drop of performance. Data handling adapted to the beam conditions could be performed by fast digitizing electronics, able to sample data traces during the micro-pulse duration, while the subsequent macro-pulse gap of ca. 8 ms leaves ample time for data readout. A ball of LaBr{sub 3} detectors with digital readout appears to best suited for this novel type of nuclear photonics at ultra-high counting rates.

  1. A Very Fast and Angular Momentum Conserving Tree Code

    NASA Astrophysics Data System (ADS)

    Marcello, Dominic C.

    2017-09-01

    There are many methods used to compute the classical gravitational field in astrophysical simulation codes. With the exception of the typically impractical method of direct computation, none ensure conservation of angular momentum to machine precision. Under uniform time-stepping, the Cartesian fast multipole method of Dehnen (also known as the very fast tree code) conserves linear momentum to machine precision. We show that it is possible to modify this method in a way that conserves both angular and linear momenta.

  2. Construction and Performance of a Superconducting Multipole Wiggler

    NASA Astrophysics Data System (ADS)

    Hwang, C. S.; Wang, B.; Chen, J. Y.; Chang, C. H.; Chen, H. H.; Fan, T. C.; Lin, F. Y.; Huang, M. H.; Chang, C. C.; Hsu, S. N.; Hsiung, G. Y.; Hsu, K. T.; Chen, J.; Chien, Y. C.; Chen, J. R.; Chen, C. T.

    2004-05-01

    A 3.2 Tesla superconducting multipole wiggler was designed and fabricated as an X-ray source. The magnet assembly, which consists of 32 pairs of racetrack NbTi superconducting coils with a periodic length of 60 mm, provides 28 effective poles. A 1.4056 m long elliptical cold-bore stainless steel beam duct with taper flanges and a wall thickness of 1 mm, was developed and constructed to fit the ultra-high vacuum condition for electron beam. The magnetic field strength was measured in liquid helium using a cryogenic Hall probe, revealing a field behavior very close to behavior consistent with the designed values. A Hall generator and the stretch wire methods are used to determine the transfer function of the peak field, the first and second integrated field distributions, and the good field region of the magnet. The quench protection of the magnet, the control algorithm for automatic filling of liquid helium, and the boil off rate of liquid helium and liquid nitrogen will also be discussed.

  3. Neptune radio emission in dipole and multipole magnetic fields

    NASA Technical Reports Server (NTRS)

    Sawyer, C. B.; King, N. V.; Romig, J. H.; Warwick, J. W.

    1995-01-01

    We study Neptune's smooth radio emission in two ways: we simulate the observations and we then consider the radio effects of Neptune's magnetic multipoles. A procedure to deduce the characteristics of radio sources observed by the Planetary Radio Astronomy experiment minimizes limiting assumptions and maximizes use of the data, including quantitative measurement of circular polarization. Study of specific sources simulates time variation of intensity and apparent polarization of their integrated emission over an extended time period. The method is applied to Neptune smooth recurrent emission (SRE). Time series are modeled with both broad and beamed emission patterns, and at two frequencies which exhibit different time variation of polarization. These dipole-based results are overturned by consideration of more complex models of Neptune's magnetic field. Any smooth emission from the anticipated auroral radio source is weak and briefly observed. Dominant SRE originates complex fields at midlatitude. Possible SRE source locations overlap that of 'high-latitude' emission (HLE) between +(out) and -(in) quadrupoles. This is the first identification of multipolar magnetic structure with a major source of planetary radio emission.

  4. Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model.

    PubMed

    Laury, Marie L; Wang, Lee-Ping; Pande, Vijay S; Head-Gordon, Teresa; Ponder, Jay W

    2015-07-23

    A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. An automated procedure, ForceBalance, is used to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimental data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The AMOEBA14 model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures from 249 to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to experimental properties as a function of temperature, including the second virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient, and dielectric constant. The viscosity, self-diffusion constant, and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2-20 water molecules, the AMOEBA14 model yields results similar to AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model.

  5. Spectral Kinetic Simulation of the Ideal Multipole Resonance Probe

    NASA Astrophysics Data System (ADS)

    Gong, Junbo; Wilczek, Sebastian; Szeremley, Daniel; Oberrath, Jens; Eremin, Denis; Dobrygin, Wladislaw; Schilling, Christian; Friedrichs, Michael; Brinkmann, Ralf Peter

    2015-09-01

    The term Active Plasma Resonance Spectroscopy (APRS) denotes a class of diagnostic techniques which utilize the natural ability of plasmas to resonate on or near the electron plasma frequency ωpe: An RF signal in the GHz range is coupled into the plasma via an electric probe; the spectral response of the plasma is recorded, and a mathematical model is used to determine plasma parameters such as the electron density ne or the electron temperature Te. One particular realization of the method is the Multipole Resonance Probe (MRP). The ideal MRP is a geometrically simplified version of that probe; it consists of two dielectrically shielded, hemispherical electrodes to which the RF signal is applied. A particle-based numerical algorithm is described which enables a kinetic simulation of the interaction of the probe with the plasma. Similar to the well-known particle-in-cell (PIC), it contains of two modules, a particle pusher and a field solver. The Poisson solver determines, with the help of a truncated expansion into spherical harmonics, the new electric field at each particle position directly without invoking a numerical grid. The effort of the scheme scales linearly with the ensemble size N.

  6. Collisionless spectral-kinetic Simulation of the Multipole Resonance Probe

    NASA Astrophysics Data System (ADS)

    Dobrygin, Wladislaw; Szeremley, Daniel; Schilling, Christian; Oberrath, Jens; Eremin, Denis; Mussenbrock, Thomas; Brinkmann, Ralf Peter

    2012-10-01

    Plasma resonance spectroscopy is a well established plasma diagnostic method realized in several designs. One of these designs is the multipole resonance probe (MRP). In its idealized - geometrically simplified - version it consists of two dielectrically shielded, hemispherical electrodes to which an RF signal is applied. A numerical tool is under development, which is capable of simulating the dynamics of the plasma surrounding the MRP in electrostatic approximation. In the simulation the potential is separeted in an inner and a vacuum potential. The inner potential is influenced by the charged partilces and is calculated by a specialized Poisson solver. The vacuum potential fulfills Laplace's equetion and consists of the applied voltage of the probe as boundary condition. Both potentials are expanded in spherical harmonics. For a practical particle pusher implementation, the expansion must be appropriately truncated. Compared to a PIC simulation a grid is unnecessary to calculate the force on the particles. This work purpose is a collisionless kinetic simulation, which can be used to investigate kinetic effects on the resonance behavior of the MRP.[4pt] [1] M. Lapke et al., Appl. Phys. Lett. 93, 2008, 051502.

  7. Low pressure characteristics of the multipole resonance probe

    NASA Astrophysics Data System (ADS)

    Brinkmann, Ralf Peter; Oberrath, Jens

    2014-10-01

    The term ``Active plasma resonance spectroscopy'' (APRS) denotes a class of related techniques which utilize, for diagnostic purposes, the natural ability of plasmas to resonate on or near the electron plasma frequency ωpe. The basic idea dates back to the early days of discharge physics but has recently found renewed interest as an approach to industry-compatible plasma diagnostics: A radio frequent signal (in the GHz range) is coupled into the plasma via an antenna or probe, the spectral response is recorded (with the same or another antenna or probe), and a mathematical model is used to determine plasma parameters like the electron density or the electron temperature. When the method is applied to low pressure plasmas (of a few Pa and lower), kinetic effects must be accounted for in the mathematical model. This contribution studies a particular realization of the APRS scheme, the geometrically and electrically symmetric Multipole Resonance Probe (MRP). It is shown that the resonances of the MRP exhibit a residual damping in the limit p --> 0 which cannot be explained by Ohmic dissipation but only by kinetic effects. Supported by the German Federal Ministry of Education and Research (BMBF) in the framework of the PluTO project.

  8. Molecular multipole moments of water molecules in ice Ih

    NASA Astrophysics Data System (ADS)

    Batista, Enrique R.; Xantheas, Sotiris S.; Jónsson, Hannes

    1998-09-01

    We have used an induction model including dipole, dipole-quadrupole, quadrupole-quadrupole polarizability and first hyperpolarizability as well as fixed octopole and hexadecapole moments to study the electric field in ice. The self-consistent induction calculations gave an average total dipole moment of 3.09 D, a 67% increase over the dipole moment of an isolated water molecule. A previous, more approximate induction model study by Coulson and Eisenberg [Proc. R. Soc. Lond. A 291, 445 (1966)] suggested a significantly smaller average value of 2.6 D. This value has been used extensively in recent years as a reference point in the development of various polarizable interaction potentials for water as well as for assessment of the convergence of water cluster properties to those of bulk. The reason for this difference is not due to approximations made in the computational scheme of Coulson and Eisenberg but rather due to the use of less accurate values for the molecular multipoles in these earlier calculations.

  9. Scoring multipole electrostatics in condensed-phase atomistic simulations.

    PubMed

    Bereau, Tristan; Kramer, Christian; Monnard, Fabien W; Nogueira, Elisa S; Ward, Thomas R; Meuwly, Markus

    2013-05-09

    Permanent multipoles (MTPs) embody a natural extension to common point-charge (PC) representations in atomistic simulations. In this work, we propose an alternative to the computationally expensive MTP molecular dynamics simulations by running a simple PC simulation and later reevaluate-"score''-all energies using the more detailed MTP force field. The method, which relies on the assumption that the PC and MTP force fields generate closely related phase spaces, is accomplished by enforcing identical sets of monopoles between the two force fields-effectively highlighting the higher MTP terms as a correction to the PC approximation. We first detail our consistent parametrization of the electrostatics and van der Waals interactions for the two force fields. We then validate the method by comparing the accuracy of protein-ligand binding free energies from both PC and MTP-scored representations with experimentally determined binding constants obtained by us. Specifically, we study the binding of several arylsulfonamide ligands to human carbonic anhydrase II. We find that both representations yield an accuracy of 1 kcal/mol with respect to experiment. Finally, we apply the method to rank the energetic contributions of individual atomic MTP coefficients for molecules solvated in water. All in all, MTP scoring is a computationally appealing method that can provide insight into the multipolar electrostatic interactions of condensed-phase systems.

  10. Infrared Extrapolations of Electromagnetic Multipole Moments and Transitions

    NASA Astrophysics Data System (ADS)

    Odell, Daniel; Papenbrock, Thomas; Platter, Lucas

    2017-01-01

    Basis truncations introduce systematic errors in observables calculated by representing the nuclear Hamiltonian in finite Hilbert spaces. Recent studies of the infrared convergence of finite basis calculations of energies and radii have led to accurate descriptions of numerical data. I will discuss how these concepts can be applied to the study of bound-state quadrupole moments and transitions as well as multipole transitions between bound-states and the continuum. I will show that good agreement is obtained between analytically derived and numerically computed convergence behavior in finite harmonic oscillator spaces for the nucleon-nucleon system. This opens the way to a more precise understanding of structure and reactions involving heavier nuclei. U.S. Dept of Energy, Office of Science under Nos. DEFG02-96ER40963, DE-AC05-00OR22725, DE-SC0008499; US-Israel Binational Science Foundation under Grant No. 2012212; National Science Foundation under Grant No. PHY-1516077 and No. PHY-1555030.

  11. Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

    PubMed Central

    Pande, Vijay S.; Head-Gordon, Teresa; Ponder, Jay W.

    2016-01-01

    A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. The protocol uses an automated procedure, ForceBalance, to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimentally obtained data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The new AMOEBA14 water model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures ranging from 249 K to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to a variety of experimental properties as a function of temperature, including the 2nd virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient and dielectric constant. The viscosity, self-diffusion constant and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2 to 20 water molecules, the AMOEBA14 model yields results similar to the AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model. PMID:25683601

  12. Multipole analysis of redshift-space distortions around cosmic voids

    NASA Astrophysics Data System (ADS)

    Hamaus, Nico; Cousinou, Marie-Claude; Pisani, Alice; Aubert, Marie; Escoffier, Stéphanie; Weller, Jochen

    2017-07-01

    We perform a comprehensive redshift-space distortion analysis based on cosmic voids in the large-scale distribution of galaxies observed with the Sloan Digital Sky Survey. To this end, we measure multipoles of the void-galaxy cross-correlation function and compare them with standard model predictions in cosmology. Merely considering linear-order theory allows us to accurately describe the data on the entire available range of scales and to probe void-centric distances down to about 2 h-1Mpc. Common systematics, such as the Fingers-of-God effect, scale-dependent galaxy bias, and nonlinear clustering do not seem to play a significant role in our analysis. We constrain the growth rate of structure via the redshift-space distortion parameter β at two median redshifts, β(bar z=0.32)=0.599+0.134-0.124 and β(bar z=0.54)=0.457+0.056-0.054, with a precision that is competitive with state-of-the-art galaxy-clustering results. While the high-redshift constraint perfectly agrees with model expectations, we observe a mild 2σ deviation at bar z=0.32, which increases to 3σ when the data is restricted to the lowest available redshift range of 0.15

  13. Multilevel Multipole-Free Fast Algorithm For Electromagnetic Scattering Problems In Layered Media

    DTIC Science & Technology

    2006-09-29

    outgoing-to-outgoing ( O2O ) shifting matrices that translate a child group to a parent group, incoming-to-incoming (I2I) shifting matrices that translate a...also O2I matrices for the layered, or stratified, medium contribution that are denoted as O2I-SM translation matrices. The O2O and I2I matrices are...the reader is referred to the references for more details on interpolation, outgoing-to- outgoing ( O2O ), incoming-to-incoming (I2I) matrices, and

  14. Elongation cutoff technique armed with quantum fast multipole method for linear scaling.

    PubMed

    Korchowiec, Jacek; Lewandowski, Jakub; Makowski, Marcin; Gu, Feng Long; Aoki, Yuriko

    2009-11-30

    A linear-scaling implementation of the elongation cutoff technique (ELG/C) that speeds up Hartree-Fock (HF) self-consistent field calculations is presented. The cutoff method avoids the known bottleneck of the conventional HF scheme, that is, diagonalization, because it operates within the low dimension subspace of the whole atomic orbital space. The efficiency of ELG/C is illustrated for two model systems. The obtained results indicate that the ELG/C is a very efficient sparse matrix algebra scheme.

  15. Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials.

    PubMed

    Price, Sarah L; Leslie, Maurice; Welch, Gareth W A; Habgood, Matthew; Price, Louise S; Karamertzanis, Panagiotis G; Day, Graeme M

    2010-08-14

    Crystal structure prediction for organic molecules requires both the fast assessment of thousands to millions of crystal structures and the greatest possible accuracy in their relative energies. We describe a crystal lattice simulation program, DMACRYS, emphasizing the features that make it suitable for use in crystal structure prediction for pharmaceutical molecules using accurate anisotropic atom-atom model intermolecular potentials based on the theory of intermolecular forces. DMACRYS can optimize the lattice energy of a crystal, calculate the second derivative properties, and reduce the symmetry of the spacegroup to move away from a transition state. The calculated terahertz frequency k = 0 rigid-body lattice modes and elastic tensor can be used to estimate free energies. The program uses a distributed multipole electrostatic model (Q, t = 00,...,44s) for the electrostatic fields, and can use anisotropic atom-atom repulsion models, damped isotropic dispersion up to R(-10), as well as a range of empirically fitted isotropic exp-6 atom-atom models with different definitions of atomic types. A new feature is that an accurate model for the induction energy contribution to the lattice energy has been implemented that uses atomic anisotropic dipole polarizability models (alpha, t = (10,10)...(11c,11s)) to evaluate the changes in the molecular charge density induced by the electrostatic field within the crystal. It is demonstrated, using the four polymorphs of the pharmaceutical carbamazepine C(15)H(12)N(2)O, that whilst reproducing crystal structures is relatively easy, calculating the polymorphic energy differences to the accuracy of a few kJ mol(-1) required for applications is very demanding of assumptions made in the modelling. Thus DMACRYS enables the comparison of both known and hypothetical crystal structures as an aid to the development of pharmaceuticals and other speciality organic materials, and provides a tool to develop the modelling of the

  16. Development of Fast Algorithms Using Recursion, Nesting and Iterations for Computational Electromagnetics

    NASA Technical Reports Server (NTRS)

    Chew, W. C.; Song, J. M.; Lu, C. C.; Weedon, W. H.

    1995-01-01

    In the first phase of our work, we have concentrated on laying the foundation to develop fast algorithms, including the use of recursive structure like the recursive aggregate interaction matrix algorithm (RAIMA), the nested equivalence principle algorithm (NEPAL), the ray-propagation fast multipole algorithm (RPFMA), and the multi-level fast multipole algorithm (MLFMA). We have also investigated the use of curvilinear patches to build a basic method of moments code where these acceleration techniques can be used later. In the second phase, which is mainly reported on here, we have concentrated on implementing three-dimensional NEPAL on a massively parallel machine, the Connection Machine CM-5, and have been able to obtain some 3D scattering results. In order to understand the parallelization of codes on the Connection Machine, we have also studied the parallelization of 3D finite-difference time-domain (FDTD) code with PML material absorbing boundary condition (ABC). We found that simple algorithms like the FDTD with material ABC can be parallelized very well allowing us to solve within a minute a problem of over a million nodes. In addition, we have studied the use of the fast multipole method and the ray-propagation fast multipole algorithm to expedite matrix-vector multiplication in a conjugate-gradient solution to integral equations of scattering. We find that these methods are faster than LU decomposition for one incident angle, but are slower than LU decomposition when many incident angles are needed as in the monostatic RCS calculations.

  17. Fast Harmonic Splines and Parameter Choice Methods

    NASA Astrophysics Data System (ADS)

    Gutting, Martin

    2017-04-01

    Solutions to boundary value problems in geoscience where the boundary is the Earth's surface are constructed in terms of harmonic splines. These are localizing trial functions that allow regional modeling or the improvement of a global model in a part of the Earth's surface. Some cases of the occurring kernels can be equipped with a fast matrix-vector multiplication using the fast multipole method (FMM). The main idea of the fast multipole algorithm consists of a hierarchical decomposition of the computational domain into cubes and a kernel approximation for the more distant points. The numerical effort of the matrix-vector multiplication becomes linear in reference to the number of points for a prescribed accuracy of the kernel approximation. This fast spline approximation which also allows the treatment of noisy data requires the choice of a smoothing parameter. We investigate several methods to (ideally automatically) choose this parameter with and without prior knowledge of the noise level. However, in order to keep a fast solution algorithm we do no longer have access to the whole matrix or e.g. its singular values whose computation requires a much larger numerical effort. This must be reflected by the parameter choice methods. Therefore, in some cases a further approximation is necessary. The performance of these methods is considered for different types of noise in a large simulation study with applications to gravitational field modeling as well as to boundary value problems.

  18. United polarizable multipole water model for molecular mechanics simulation

    SciTech Connect

    Qi, Rui; Wang, Qiantao; Ren, Pengyu; Wang, Lee-Ping; Pande, Vijay S.

    2015-07-07

    We report the development of a united AMOEBA (uAMOEBA) polarizable water model, which is computationally 3–5 times more efficient than the three-site AMOEBA03 model in molecular dynamics simulations while providing comparable accuracy for gas-phase and liquid properties. In this coarse-grained polarizable water model, both electrostatic (permanent and induced) and van der Waals representations have been reduced to a single site located at the oxygen atom. The permanent charge distribution is described via the molecular dipole and quadrupole moments and the many-body polarization via an isotropic molecular polarizability, all located at the oxygen center. Similarly, a single van der Waals interaction site is used for each water molecule. Hydrogen atoms are retained only for the purpose of defining local frames for the molecular multipole moments and intramolecular vibrational modes. The parameters have been derived based on a combination of ab initio quantum mechanical and experimental data set containing gas-phase cluster structures and energies, and liquid thermodynamic properties. For validation, additional properties including dimer interaction energy, liquid structures, self-diffusion coefficient, and shear viscosity have been evaluated. The results demonstrate good transferability from the gas to the liquid phase over a wide range of temperatures, and from nonpolar to polar environments, due to the presence of molecular polarizability. The water coordination, hydrogen-bonding structure, and dynamic properties given by uAMOEBA are similar to those derived from the all-atom AMOEBA03 model and experiments. Thus, the current model is an accurate and efficient alternative for modeling water.

  19. United polarizable multipole water model for molecular mechanics simulation

    NASA Astrophysics Data System (ADS)

    Qi, Rui; Wang, Lee-Ping; Wang, Qiantao; Pande, Vijay S.; Ren, Pengyu

    2015-07-01

    We report the development of a united AMOEBA (uAMOEBA) polarizable water model, which is computationally 3-5 times more efficient than the three-site AMOEBA03 model in molecular dynamics simulations while providing comparable accuracy for gas-phase and liquid properties. In this coarse-grained polarizable water model, both electrostatic (permanent and induced) and van der Waals representations have been reduced to a single site located at the oxygen atom. The permanent charge distribution is described via the molecular dipole and quadrupole moments and the many-body polarization via an isotropic molecular polarizability, all located at the oxygen center. Similarly, a single van der Waals interaction site is used for each water molecule. Hydrogen atoms are retained only for the purpose of defining local frames for the molecular multipole moments and intramolecular vibrational modes. The parameters have been derived based on a combination of ab initio quantum mechanical and experimental data set containing gas-phase cluster structures and energies, and liquid thermodynamic properties. For validation, additional properties including dimer interaction energy, liquid structures, self-diffusion coefficient, and shear viscosity have been evaluated. The results demonstrate good transferability from the gas to the liquid phase over a wide range of temperatures, and from nonpolar to polar environments, due to the presence of molecular polarizability. The water coordination, hydrogen-bonding structure, and dynamic properties given by uAMOEBA are similar to those derived from the all-atom AMOEBA03 model and experiments. Thus, the current model is an accurate and efficient alternative for modeling water.

  20. United polarizable multipole water model for molecular mechanics simulation

    PubMed Central

    Qi, Rui; Wang, Lee-Ping; Wang, Qiantao; Pande, Vijay S.; Ren, Pengyu

    2015-01-01

    We report the development of a united AMOEBA (uAMOEBA) polarizable water model, which is computationally 3–5 times more efficient than the three-site AMOEBA03 model in molecular dynamics simulations while providing comparable accuracy for gas-phase and liquid properties. In this coarse-grained polarizable water model, both electrostatic (permanent and induced) and van der Waals representations have been reduced to a single site located at the oxygen atom. The permanent charge distribution is described via the molecular dipole and quadrupole moments and the many-body polarization via an isotropic molecular polarizability, all located at the oxygen center. Similarly, a single van der Waals interaction site is used for each water molecule. Hydrogen atoms are retained only for the purpose of defining local frames for the molecular multipole moments and intramolecular vibrational modes. The parameters have been derived based on a combination of ab initio quantum mechanical and experimental data set containing gas-phase cluster structures and energies, and liquid thermodynamic properties. For validation, additional properties including dimer interaction energy, liquid structures, self-diffusion coefficient, and shear viscosity have been evaluated. The results demonstrate good transferability from the gas to the liquid phase over a wide range of temperatures, and from nonpolar to polar environments, due to the presence of molecular polarizability. The water coordination, hydrogen-bonding structure, and dynamic properties given by uAMOEBA are similar to those derived from the all-atom AMOEBA03 model and experiments. Thus, the current model is an accurate and efficient alternative for modeling water. PMID:26156485

  1. Measurements of magnetization multipoles in four centimeter quadrupoles for the SSC

    SciTech Connect

    Green, M.A.; Barale, P.J.; Benjegerdes, R.W.; Gilbert, W.S.; Green, M.I.; Scanlan, R.M.; Sopher, J.; Taylor, C.E.

    1991-06-01

    Higher multipoles due to magnetization of the superconductor in superconducting dipole and quadrupole magnets has been observed in over twenty years. This report presents measurements of the 12 pole and 20 pole multipoles in a model one-meter long four-centimeter bore SSC type quadrupole built at the Lawrence Berkeley Laboratory (LBL). The measurements were compared with calculations of the field structure using magnetization theory. Good agreement was observed between the measured multipoles and the calculated multipoles. Under conditions equivalent to injection into the SSC at an energy of 2 TeV, about 1.0 unit of 12 pole was observed and 0.05 units of 20 pole was observed. (One unit of field error is a field error of one part in ten thousand). Magnetization multipole measurements were also done on the first full length (5 meter) SSC quadrupole prototype. Measurements of flux creep decay were made on three one meter quadrupoles and the first five meter long quadrupole. 7 refs., 9 figs.

  2. Application of Gaussian Electrostatic Model (GEM) Distributed Multipoles in the AMOEBA Force Field.

    PubMed

    Cisneros, G Andrés

    2012-12-11

    We present the inclusion of distributed multipoles obtained from the Gaussian Electrostatic Model (GEM) into the AMOEBA force field. As a proof of principle, we have reparametrized water and alanine di-peptide. The GEM distributed multipoles (GEM-DM) have been obtained at the same levels of theory as those used for the original AMOEBA parametrization. The use of GEM allows the derivation of the distributed multipoles from the analytical fit to the molecular density or the numerical fit to the molecular electrostatic potential (mESP). In addition, GEM-DM are intrinsically finite of the highest order of the auxiliary basis used for the GEM fit. We also present the fitting of multipoles for the di-methyl imidazolium/chloride (DMIM(+)-Cl(-)) ionic liquid pair. Results for intermolecular Coulomb for all test systems show very good agreement. MD simulations for a reparametrized AMOEBA water model with GEM-DM provide results on par with the original AMOEBA force field for a series of bulk properties including liquid density and enthalpy of vaporization. A package for the calculation of GEM Hermite coefficients and derived distributed multipoles using the numerical procedure is also presented and released under the GNU public license.

  3. A unified coarse-grained model of biological macromolecules based on mean-field multipole-multipole interactions.

    PubMed

    Liwo, Adam; Baranowski, Maciej; Czaplewski, Cezary; Gołaś, Ewa; He, Yi; Jagieła, Dawid; Krupa, Paweł; Maciejczyk, Maciej; Makowski, Mariusz; Mozolewska, Magdalena A; Niadzvedtski, Andrei; Ołdziej, Stanisław; Scheraga, Harold A; Sieradzan, Adam K; Slusarz, Rafał; Wirecki, Tomasz; Yin, Yanping; Zaborowski, Bartłomiej

    2014-08-01

    A unified coarse-grained model of three major classes of biological molecules--proteins, nucleic acids, and polysaccharides--has been developed. It is based on the observations that the repeated units of biopolymers (peptide groups, nucleic acid bases, sugar rings) are highly polar and their charge distributions can be represented crudely as point multipoles. The model is an extension of the united residue (UNRES) coarse-grained model of proteins developed previously in our laboratory. The respective force fields are defined as the potentials of mean force of biomacromolecules immersed in water, where all degrees of freedom not considered in the model have been averaged out. Reducing the representation to one center per polar interaction site leads to the representation of average site-site interactions as mean-field dipole-dipole interactions. Further expansion of the potentials of mean force of biopolymer chains into Kubo's cluster-cumulant series leads to the appearance of mean-field dipole-dipole interactions, averaged in the context of local interactions within a biopolymer unit. These mean-field interactions account for the formation of regular structures encountered in biomacromolecules, e.g., α-helices and β-sheets in proteins, double helices in nucleic acids, and helicoidally packed structures in polysaccharides, which enables us to use a greatly reduced number of interacting sites without sacrificing the ability to reproduce the correct architecture. This reduction results in an extension of the simulation timescale by more than four orders of magnitude compared to the all-atom representation. Examples of the performance of the model are presented.

  4. Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides

    NASA Technical Reports Server (NTRS)

    Sokalski, W. A.; Keller, D. A.; Ornstein, R. L.; Rein, R.

    1993-01-01

    The defects in atomic monopole models of molecular charge distribution have been analyzed for several model-blocked peptides and compared with accurate quantum chemical values. The results indicate that the angular characteristics of the molecular electrostatic potential around functional groups capable of forming hydrogen bonds can be considerably distorted within various models relying upon isotropic atomic charges only. It is shown that these defects can be corrected by augmenting the atomic point charge models by cumulative atomic multipole moments (CAMMs). Alternatively, sets of off-center atomic point charges could be automatically derived from respective multipoles, providing approximately equivalent corrections. For the first time, correlated atomic multipoles have been calculated for N-acetyl, N'-methylamide-blocked derivatives of glycine, alanine, cysteine, threonine, leucine, lysine, and serine using the MP2 method. The role of the correlation effects in the peptide molecular charge distribution are discussed.

  5. Tunable multipole resonances in plasmonic crystals made by four-beam holographic lithography

    SciTech Connect

    Luo, Y.; Li, X.; Zhang, X.; Prybolsky, S.; Shepard, G. D.; Strauf, S.

    2016-02-01

    Plasmonic nanostructures confine light to sub-wavelength scales, resulting in drastically enhanced light-matter interactions. Recent interest has focused on controlled symmetry breaking to create higher-order multipole plasmonic modes that store electromagnetic energy more efficiently than dipole modes. Here we demonstrate that four-beam holographic lithography enables fabrication of large-area plasmonic crystals with near-field coupled plasmons as well as deliberately broken symmetry to sustain multipole modes and Fano-resonances. Compared with the spectrally broad dipole modes we demonstrate an order of magnitude improved Q-factors (Q = 21) when the quadrupole mode is activated. We further demonstrate continuous tuning of the Fano-resonances using the polarization state of the incident light beam. The demonstrated technique opens possibilities to extend the rich physics of multipole plasmonic modes to wafer-scale applications that demand low-cost and high-throughput.

  6. Global Aspects of Charged Particle Motion in Axially Symmetric Multipole Magnetic Fields

    NASA Technical Reports Server (NTRS)

    Shebalin, John V.

    2003-01-01

    The motion of a single charged particle in the space outside of a compact region of steady currents is investigated. The charged particle is assumed to produce negligible electromagnetic radiation, so that its energy is conserved. The source of the magnetic field is represented as a point multipole. After a general description, attention is focused on magnetic fields with axial symmetry. Lagrangian dynamical theory is utilized to identify constants of the motion as well as the equations of motion themselves. The qualitative method of Stonner is used to examine charged particle motion in axisymmetric multipole fields of all orders. Although the equations of motion generally have no analytical solutions and must be integrated numerically to produce a specific orbit, a topological examination of dynamics is possible, and can be used, d la Stonner, to completely describe the global aspects of the motion of a single charged particle in a space with an axisymmetric multipole magnetic field.

  7. Explicit expressions for totally symmetric spherical functions and symmetry-dependent properties of multipoles

    SciTech Connect

    Zapol, B.; Zapol, P.

    2014-09-03

    Closed expressions for matrix elements < lm'|A(G)|lm >, where |lm > are spherical functions and A(G) is the average of all symmetry operators of point group G, are derived for all point groups (PGs) and then used to obtain linear combinations of spherical functions that are totally symmetric under all symmetry operations of G. In the derivation, we exploit the product structure of the groups. The obtained expressions are used to explore properties of multipoles of symmetric charge distributions. We produce complete lists of selection rules for multipoles Q(l) and their moments Q(lm), as well as of numbers of independent moments in a multipole, for any l and m and for all PGs. Periodicities and other trends in these properties are revealed.

  8. Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides

    NASA Technical Reports Server (NTRS)

    Sokalski, W. A.; Keller, D. A.; Ornstein, R. L.; Rein, R.

    1993-01-01

    The defects in atomic monopole models of molecular charge distribution have been analyzed for several model-blocked peptides and compared with accurate quantum chemical values. The results indicate that the angular characteristics of the molecular electrostatic potential around functional groups capable of forming hydrogen bonds can be considerably distorted within various models relying upon isotropic atomic charges only. It is shown that these defects can be corrected by augmenting the atomic point charge models by cumulative atomic multipole moments (CAMMs). Alternatively, sets of off-center atomic point charges could be automatically derived from respective multipoles, providing approximately equivalent corrections. For the first time, correlated atomic multipoles have been calculated for N-acetyl, N'-methylamide-blocked derivatives of glycine, alanine, cysteine, threonine, leucine, lysine, and serine using the MP2 method. The role of the correlation effects in the peptide molecular charge distribution are discussed.

  9. Improved measurement surface for MEG using magnetic-dipole sources and a spherical-multipole expansion

    NASA Astrophysics Data System (ADS)

    Argin, F.; Ahrens, H.; Klinkenbusch, L.

    2012-09-01

    The multipole representation of Magnetoencephalography (MEG) signals is known as a useful tool for distinguishing between magnetic fields arising from the brain and external disturbances. In this contribution we extend this concept and show that a closed double-layer surface with magnetometer probes is better suited to determine the corresponding multipole amplitudes αlm than a conventional single-layer surface with gradiometers and magnetometer probes. For two different source configurations we show that the αlm rapidly converge to the exact values. This proof of concept motivates to further optimize the geometry of the double-layer surface and the sensors' positions.

  10. Multipole Field Effects for the Superconducting Parallel-Bar Deflecting/Crabbing Cavities

    SciTech Connect

    De Silva, Payagalage Subashini Uddika; Delayen, Jean Roger

    2012-09-01

    The superconducting parallel-bar deflecting/crabbing cavity is currently being considered as one of the design options in rf separation for the Jefferson Lab 12 GeV upgrade and for the crabbing cavity for the proposed LHC luminosity upgrade. Knowledge of multipole field effects is important for accurate beam dynamics study of rf structures. The multipole components can be accurately determined numerically using the electromagnetic surface field data in the rf structure. This paper discusses the detailed analysis of those components for the fundamental deflecting/crabbing mode and higher order modes in the parallel-bar deflecting/crabbing cavity.

  11. Near-infrared linewidth narrowing in plasmonic Fano-resonant metamaterials via tuning of multipole contributions

    NASA Astrophysics Data System (ADS)

    Lim, Wen Xiang; Han, Song; Gupta, Manoj; MacDonald, Kevin F.; Singh, Ranjan

    2017-08-01

    We report on an experimental and computational (multipole decomposition) study of Fano resonance modes in complementary near-IR plasmonic metamaterials. Resonance wavelengths and linewidths can be controlled by changing the symmetry of the unit cell so as to manipulate the balance among multipole contributions. In the present case, geometrically inverting one half of a four-slot (paired asymmetric double bar) unit cell design changes the relative magnitude of magnetic quadrupole and toroidal dipole contributions leading to the enhanced quality factor, figure of merit, and spectral tuning of the plasmonic Fano resonance.

  12. Apparatus and method of dissociating ions in a multipole ion guide

    DOEpatents

    Webb, Ian K.; Tang, Keqi; Smith, Richard D.; Ibrahim, Yehia M.; Anderson, Gordon A.

    2014-07-08

    A method of dissociating ions in a multipole ion guide is disclosed. A stream of charged ions is supplied to the ion guide. A main RF field is applied to the ion guide to confine the ions through the ion guide. An excitation RF field is applied to one pair of rods of the ion guide. The ions undergo dissociation when the applied excitation RF field is resonant with a secular frequency of the ions. The multipole ion guide is, but not limited to, a quadrupole, a hexapole, and an octopole.

  13. Effects of Crab Cavities' Multipole Content in an Electron-Ion Collider

    SciTech Connect

    Satogata, Todd J.; Morozov, Vasiliy; Delayen, Jean R.; Castillo, Alejandro

    2015-09-01

    The impact on the beam dynamics of the Medium Energy Electron-Ion Colider (MEIC) due to the multipole content of the 750 MHz crab cavity was studied using thin multipole elements for 6D phase space particle tracking in ELEGANT. Target values of the sextupole component for the cavity’s field expansion were used to perform preliminary studies on the proton beam stability when compared to the case of pure dipole content of the rf kicks. Finally, important effects on the beam sizes due to non-linear components of the crab cavities’ fields were identified, and some criteria for their future study were proposed.

  14. Steady-state solutions for atomic multipole moments in an arbitrarily oriented static magnetic field

    NASA Astrophysics Data System (ADS)

    Bevilacqua, G.; Breschi, E.; Weis, A.

    2014-03-01

    We derive algebraic expressions for the atomic multipole moments mk ,q(F) describing the steady-state polarization of an atomic ensemble with angular momentum F in a static magnetic field of arbitrary direction and general multipole relaxation rates Γq(k). The longitudinal moments mk ,0 are given in terms of truncated continued fractions, while the transverse moments mk ,q≠0, representing the ensemble coherence, are given by products of truncated continued fractions. The special case of isotropic relaxation leads to particularly simple and elegant expressions. Our results are relevant for all domains of physics that consider the evolution of a spin system interacting with vector-type perturbations.

  15. PARAMETRIC TENSION BETWEEN EVEN AND ODD MULTIPOLE DATA OF THE WMAP POWER SPECTRUM: UNACCOUNTED CONTAMINATION OR MISSING PARAMETERS?

    SciTech Connect

    Kim, Jaiseung; Naselsky, Pavel

    2010-12-01

    There exists power contrast in even and odd multipoles of the WMAP power spectrum at low and intermediate multipole ranges. This anomaly is explicitly associated with the angular power spectrum, which is heavily used for cosmological model fitting. Having noted this, we have investigated whether even (odd) multipole data set is individually consistent with the WMAP concordance model. Our investigation shows that the WMAP concordance model does not make a good fit for even (odd) multipole data set, which indicates parametric tension between even and odd multipole data set. Noting that tension is highest in primordial power spectrum parameters, we have additionally considered a running spectral index, but found that tension increases to even a higher level. We believe these parametric tensions may be indications of unaccounted contamination or imperfection of the model.

  16. Fast algorithms for Quadrature by Expansion I: Globally valid expansions

    NASA Astrophysics Data System (ADS)

    Rachh, Manas; Klöckner, Andreas; O'Neil, Michael

    2017-09-01

    The use of integral equation methods for the efficient numerical solution of PDE boundary value problems requires two main tools: quadrature rules for the evaluation of layer potential integral operators with singular kernels, and fast algorithms for solving the resulting dense linear systems. Classically, these tools were developed separately. In this work, we present a unified numerical scheme based on coupling Quadrature by Expansion, a recent quadrature method, to a customized Fast Multipole Method (FMM) for the Helmholtz equation in two dimensions. The method allows the evaluation of layer potentials in linear-time complexity, anywhere in space, with a uniform, user-chosen level of accuracy as a black-box computational method. Providing this capability requires geometric and algorithmic considerations beyond the needs of standard FMMs as well as careful consideration of the accuracy of multipole translations. We illustrate the speed and accuracy of our method with various numerical examples.

  17. Higher multipole contributions to the probability of multiphoton ionization of polarized atoms

    SciTech Connect

    Marmo, S.I.; Ovsyannikov, V.D.

    1995-08-01

    Analytic expressions are derived for invariant atomic parameters that determine the dependence of the multiphoton ionization cross section on polarization multipoles of an initial state. Cross sections for the two-photon ionization of hydrogen and alkali metal atoms from the polarized P and D states are calculated numerically. 19 refs., 2 figs., 1 tab.

  18. Analytical transition-matrix treatment of electric multipole polarizabilities of hydrogen-like atoms

    SciTech Connect

    Kharchenko, V.F.

    2015-04-15

    The direct transition-matrix approach to the description of the electric polarization of the quantum bound system of particles is used to determine the electric multipole polarizabilities of the hydrogen-like atoms. It is shown that in the case of the bound system formed by the Coulomb interaction the corresponding inhomogeneous integral equation determining an off-shell scattering function, which consistently describes virtual multiple scattering, can be solved exactly analytically for all electric multipole polarizabilities. Our method allows to reproduce the known Dalgarno–Lewis formula for electric multipole polarizabilities of the hydrogen atom in the ground state and can also be applied to determine the polarizability of the atom in excited bound states. - Highlights: • A new description for electric polarization of hydrogen-like atoms. • Expression for multipole polarizabilities in terms of off-shell scattering functions. • Derivation of integral equation determining the off-shell scattering function. • Rigorous analytic solving the integral equations both for ground and excited states. • Study of contributions of virtual multiple scattering to electric polarizabilities.

  19. Identifying the Development in Phase and Amplitude of Dipole and Multipole Radiation

    ERIC Educational Resources Information Center

    Rice, E. M.; Bradshaw, D. S.; Saadi, K.; Andrews, D. L.

    2012-01-01

    The spatial variation in phase and the propagating wave-front of plane wave electromagnetic radiation are widely familiar text-book territory. In contrast, the developing amplitude and phase of radiation emitted by a dipole or multipole source generally receive less attention, despite the prevalence of these systems. There is additional complexity…

  20. Identifying the Development in Phase and Amplitude of Dipole and Multipole Radiation

    ERIC Educational Resources Information Center

    Rice, E. M.; Bradshaw, D. S.; Saadi, K.; Andrews, D. L.

    2012-01-01

    The spatial variation in phase and the propagating wave-front of plane wave electromagnetic radiation are widely familiar text-book territory. In contrast, the developing amplitude and phase of radiation emitted by a dipole or multipole source generally receive less attention, despite the prevalence of these systems. There is additional complexity…

  1. A Finite Field Method for Calculating Molecular Polarizability Tensors for Arbitrary Multipole Rank

    PubMed Central

    Elking, Dennis M.; Perera, Lalith; Duke, Robert; Darden, Thomas; Pedersen, Lee G.

    2011-01-01

    A finite field method for calculating spherical tensor molecular polarizability tensors αlm;l′m′ = ∂Δlm/∂ϕl′m′* by numerical derivatives of induced molecular multipole Δlm with respect to gradients of electrostatic potential ϕl′m′* is described for arbitrary multipole ranks l and l′. Inter-conversion formulae for transforming multipole moments and polarizability tensors between spherical and traceless Cartesian tensor conventions are derived. As an example, molecular polarizability tensors up to the hexadecapole-hexadecapole level are calculated for water at the HF, B3LYP, MP2, and CCSD levels. In addition, inter-molecular electrostatic and polarization energies calculated by molecular multipoles and polarizability tensors are compared to ab initio reference values calculated by the Reduced Variation Space (RVS) method for several randomly oriented small molecule dimers separated by a large distance. It is discussed how higher order molecular polarizability tensors can be used as a tool for testing and developing new polarization models for future force fields. PMID:21915883

  2. Computational Study of Plasma Response to a Variable Electric Multipole Configuration

    NASA Astrophysics Data System (ADS)

    Hicks, Nathaniel

    2016-10-01

    A computational study is presented of the behavior of a low temperature, quasi-neutral plasma in a three-dimensional, time-varying electric multipole field. A 3-D particle- in-cell (PIC) plasma code is used to simulate the process. The simulations study the effect of the plasma species' mass difference on the plasma response, with the multipole field frequency being chosen, for example, to interact strongly with light particles but negligibly with heavy ones. The effect of focusing the light species to the center of the multipole structure is examined, with space charge neutralized by the presence of the heavy species. The dependence of plasma density on driving field parameters and geometry (order of multipole, shape of equipotential surfaces) is studied, as well as the behavior of the plasma near gyroresonance in the presence of a background magnetic field. The formation and dependences of the RF plasma sheath are studied, as the sheath responds to variation of the plasma and external field characteristics. The results of the computer modeling study are to inform an initial experimental design and study of the same effects. Supported by NSF/DOE Partnership in Basic Plasma Physics and Engineering Award PHY-1619615.

  3. On the completeness and the linear dependence of the Cartesian multipole series in representing the solution to the Helmholtz equation.

    PubMed

    Liu, Yangfan; Bolton, J Stuart

    2016-08-01

    The (Cartesian) multipole series, i.e., the series comprising monopole, dipoles, quadrupoles, etc., can be used, as an alternative to the spherical or cylindrical wave series, in representing sound fields in a wide range of problems, such as source radiation, sound scattering, etc. The proofs of the completeness of the spherical and cylindrical wave series in these problems are classical results, and it is also generally agreed that the Cartesian multipole series spans the same space as the spherical waves: a rigorous mathematical proof of that statement has, however, not been presented. In the present work, such a proof of the completeness of the Cartesian multipole series, both in two and three dimensions, is given, and the linear dependence relations among different orders of multipoles are discussed, which then allows one to easily extract a basis from the multipole series. In particular, it is concluded that the multipoles comprising the two highest orders in the series form a basis of the whole series, since the multipoles of all the lower source orders can be expressed as a linear combination of that basis.

  4. A Fast Spherical Filter with Uniform Resolution

    NASA Astrophysics Data System (ADS)

    Jakob-Chien, Rüdiger; Alpert, Bradley K.

    1997-09-01

    This paper introduces a fast algorithm for obtaining a uniform resolution representation of a function known at a latitude-longitude grid on the surface of a sphere, equivalent to a triangular, isotropic truncation of the spherical harmonic coefficients for the function. The proposedspectral truncation method,which is based on the fast multipole method and the fast Fourier transform, projects the function to a space with uniform resolution while avoiding surface harmonic transformations. The method requiresO(N2logN) operations forO(N2) grid points, as opposed toO(N3) operations for the standard spectral transform method, providing a reduced-complexity spectral method obviating the pole problem in the integration of time-dependent partial differential equations on the sphere. The filter's performance is demonstrated with numerical examples.

  5. Method of reducing multipole content in a conductor assembly during manufacture

    SciTech Connect

    Meinke, Rainer

    2013-08-20

    A method for manufacture of a conductor assembly. The assembly is of the type which, when conducting current, generates a magnetic field or in which, in the presence of a changing magnetic field, a voltage is induced. In an example embodiment one or more first coil rows are formed. The assembly has multiple coil rows about an axis with outer coil rows formed about inner coil rows. A determination is made of deviations from specifications associated with the formed one or more first coil rows. One or more deviations correspond to a magnitude of a multipole field component which departs from a field specification. Based on the deviations, one or more wiring patterns are generated for one or more second coil rows to be formed about the one or more first coil rows. The one or more second coil rows are formed in the assembly. The magnitude of each multipole field component that departs from the field specification is offset.

  6. Influence of Magnet Multipole Field Components on Beam Dynamics in the JLEIC Ion Collider Ring

    SciTech Connect

    Wei, Guohui; Morozov, Vasiliy; Lin, Fanglei; Zhang, Yuhong; Pilat, Fulvia C.; Wang, Min-Huey

    2016-05-01

    To get a luminosity level of a few 1033 cm-2ses₋1 at all design points of the Jefferson Lab Electron Ion Collider (JLEIC) project, small β* values in both horizontal and vertical planes are necessary at the Interaction Point (IP) in the ion collider ring. This also means large β in the final focus area, chromaticity correction sections, etc. which sets a constraint on the field quality of magnets in large beta areas, in order to ensure a large enough dynamic aperture (DA). In this context, limiting multipole field components of magnets are surveyed to find a possible compromise between the requirements and what can be realistically achieved by a magnet manufacturer. This paper describes that work. Moreover, non-linear field dedicated correctors are also studied to provide semi-local corrections of specific multipole field components.

  7. Experimental results of the variable speed, direct drive multipole synchronous wind turbine TWT1650

    NASA Astrophysics Data System (ADS)

    Torres, Eduardo; Garcia-Sanz, Mario

    2004-04-01

    This article presents details of the new variable speed multipole large wind turbine TWT1650 designed by the M. Torres group and summarizes some experimental results of the control system. After several years of multidisciplinary research the first prototype TWT1650 began to work at Cabanillas Wind Farm (Spain) in August 2001. Since then a large number of operational data have been collected and used to improve the behaviour of the machine. The design and controller tuning have been accomplished using advanced QFT (quantitative feedback theory) robust control strategies and have been optimized based on analysis of that information. This article introduces the main advantages of the multipole system and shows and evaluates some of the most representative experimental results under extreme wind conditions. Copyright

  8. A multipole accelerated desingularized method for computing nonlinear wave forces on bodies

    SciTech Connect

    Scorpio, S.M.; Beck, R.F.

    1996-12-31

    Nonlinear wave forces on offshore structures are investigated. The fluid motion is computed using an Euler-Lagrange time domain approach. Nonlinear free surface boundary conditions are stepped forward in time using an accurate and stable integration technique. The field equation with mixed boundary conditions that result at each time step are solved at N nodes using a desingularized boundary integral method with multipole acceleration. Multipole accelerated solutions require O(N) computational effort and computer storage while conventional solvers require O(N{sup 2}) effort and storage for an iterative solution and O(N{sup 3}) effort for direct inversion of the influence matrix. These methods are applied to the three dimensional problem of wave diffraction by a vertical cylinder.

  9. On the evaluation of molecular dipole moments from multipole refinement of X-ray diffraction data

    NASA Astrophysics Data System (ADS)

    Abramov, Yu. A.; Volkov, A. V.; Coppens, P.

    1999-09-01

    Lack of physical constraints in the purely mathematical multipole refinement model can lead to basis set overlap errors in the evaluation of static molecular properties from X-ray diffraction data. For the molecular dipole moment, the error is large for several of the crystals tested in this study: DL-histidine, DL-proline, p-nitroaniline and p-amino- p'-nitrobiphenyl. Two restricted models are tested. In the first, atomic charges are constrained at κ-refinement values, while in the second κ'-values based on multipole refinements of theoretical ab-initio structure factors are used to reduce the flexibility of the model. Both models provide a more localized description of the pseudo atoms compared with an unrestricted refinement, but the κ'-restricted model gives a more consistent representation of the molecular dipole moments and superior agreement with the theoretical deformation density for DL-histidine.

  10. Method of reducing multipole content in a conductor assembly during manufacture

    SciTech Connect

    Meinke, Rainer

    2016-05-24

    A method for manufacture of a conductor assembly. The assembly is of the type which, when conducting current, generates a magnetic field or in which, in the presence of a changing magnetic field, a voltage is induced. In an example embodiment one or more first coil rows are formed. The assembly has multiple coil rows about an axis with outer coil rows formed about inner coil rows. A determination is made of deviations from specifications associated with the formed one or more first coil rows. One or more deviations correspond to a magnitude of a multipole field component which departs from a field specification. Based on the deviations, one or more wiring patterns are generated for one or more second coil rows to be formed about the one or more first coil rows. The one or more second coil rows are formed in the assembly. The magnitude of each multipole field component that departs from the field specification is offset.

  11. Point charge representation of multicenter multipole moments in calculation of electrostatic properties

    NASA Technical Reports Server (NTRS)

    Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

    1993-01-01

    Distributed Point Charge Models (PCM) for CO, (H2O)2, and HS-SH molecules have been computed from analytical expressions using multi-center multipole moments. The point charges (set of charges including both atomic and non-atomic positions) exactly reproduce both molecular and segmental multipole moments, thus constituting an accurate representation of the local anisotropy of electrostatic properties. In contrast to other known point charge models, PCM can be used to calculate not only intermolecular, but also intramolecular interactions. Comparison of these results with more accurate calculations demonstrated that PCM can correctly represent both weak and strong (intramolecular) interactions, thus indicating the merit of extending PCM to obtain improved potentials for molecular mechanics and molecular dynamics computational methods.

  12. From geodesics of the multipole solutions to the perturbed Kepler problem

    SciTech Connect

    Hernandez-Pastora, J. L.; Ospino, J.

    2010-11-15

    A static and axisymmetric solution of the Einstein vacuum equations with a finite number of relativistic multipole moments (RMM) is written in multipole symmetry adapted (MSA) coordinates up to certain order of approximation, and the structure of its metric components is explicitly shown. From the equation of equatorial geodesics, we obtain the Binet equation for the orbits and it allows us to determine the gravitational potential that leads to the equivalent classical orbital equations of the perturbed Kepler problem. The relativistic corrections to Keplerian motion are provided by the different contributions of the RMM of the source starting from the monopole (Schwarzschild correction). In particular, the perihelion precession of the orbit is calculated in terms of the quadrupole and 2{sup 4}-pole moments. Since the MSA coordinates generalize the Schwarzschild coordinates, the result obtained allows measurement of the relevance of the quadrupole moment in the first order correction to the perihelion frequency-shift.

  13. From geodesics of the multipole solutions to the perturbed Kepler problem

    NASA Astrophysics Data System (ADS)

    Hernández-Pastora, J. L.; Ospino, J.

    2010-11-01

    A static and axisymmetric solution of the Einstein vacuum equations with a finite number of relativistic multipole moments (RMM) is written in multipole symmetry adapted (MSA) coordinates up to certain order of approximation, and the structure of its metric components is explicitly shown. From the equation of equatorial geodesics, we obtain the Binet equation for the orbits and it allows us to determine the gravitational potential that leads to the equivalent classical orbital equations of the perturbed Kepler problem. The relativistic corrections to Keplerian motion are provided by the different contributions of the RMM of the source starting from the monopole (Schwarzschild correction). In particular, the perihelion precession of the orbit is calculated in terms of the quadrupole and 24-pole moments. Since the MSA coordinates generalize the Schwarzschild coordinates, the result obtained allows measurement of the relevance of the quadrupole moment in the first order correction to the perihelion frequency-shift.

  14. Rapid modelling of the redshift-space power spectrum multipoles for a masked density field

    NASA Astrophysics Data System (ADS)

    Wilson, M. J.; Peacock, J. A.; Taylor, A. N.; de la Torre, S.

    2017-01-01

    In this work, we reformulate the forward modelling of the redshift-space power spectrum multipole moments for a masked density field, as encountered in galaxy redshift surveys. Exploiting the symmetries of the redshift-space correlation function, we provide a masked-field generalization of the Hankel transform relation between the multipole moments in real and Fourier space. Using this result, we detail how a likelihood analysis requiring computation for a broad range of desired P(k) models may be executed 103-104 times faster than with other common approaches, together with significant gains in spectral resolution. We present a concrete application to the complex angular geometry of the VIMOS Public Extragalactic Redshift Survey PDR-1 release and discuss the validity of this technique for finite-angle surveys.

  15. Method of reducing multipole content in a conductor assembly during manufacture

    DOEpatents

    Meinke, Rainer [Melbourne, FL

    2011-08-09

    A method for manufacture of a conductor assembly. The assembly is of the type which, when conducting current, generates a magnetic field or in which, in the presence of a changing magnetic field, a voltage is induced. In an example embodiment one or more first coil rows are formed. The assembly has multiple coil rows about an axis with outer coil rows formed about inner coil rows. A determination is made of deviations from specifications associated with the formed one or more first coil rows. One or more deviations correspond to a magnitude of a multipole field component which departs from a field specification. Based on the deviations, one or more wiring patterns are generated for one or more second coil rows to be formed about the one or more first coil rows. The one or more second coil rows are formed in the assembly. The magnitude of each multipole field component that departs from the field specification is offset.

  16. The Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins

    PubMed Central

    Shi, Yue; Xia, Zhen; Zhang, Jiajing; Best, Robert; Wu, Chuanjie; Ponder, Jay W.; Ren, Pengyu

    2013-01-01

    Development of the AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Simulation) force field for proteins is presented. The current version (AMOEBA-2013) utilizes permanent electrostatic multipole moments through the quadrupole at each atom, and explicitly treats polarization effects in various chemical and physical environments. The atomic multipole electrostatic parameters for each amino acid residue type are derived from high-level gas phase quantum mechanical calculations via a consistent and extensible protocol. Molecular polarizability is modeled via a Thole-style damped interactive induction model based upon distributed atomic polarizabilities. Inter- and intramolecular polarization is treated in a consistent fashion via the Thole model. The intramolecular polarization model ensures transferability of electrostatic parameters among different conformations, as demonstrated by the agreement between QM and AMOEBA electrostatic potentials, and dipole moments of dipeptides. The backbone and side chain torsional parameters were determined by comparing to gas-phase QM (RI-TRIM MP2/CBS) conformational energies of dipeptides and to statistical distributions from the Protein Data Bank. Molecular dynamics simulations are reported for short peptides in explicit water to examine their conformational properties in solution. Overall the calculated conformational free energies and J-coupling constants are consistent with PDB statistics and experimental NMR results, respectively. In addition, the experimental crystal structures of a number of proteins are well maintained during molecular dynamics (MD) simulation. While further calculations are necessary to fully validate the force field, initial results suggest the AMOEBA polarizable multipole force field is able to describe the structure and energetics of peptides and proteins, in both gas-phase and solution environments. PMID:24163642

  17. The Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins.

    PubMed

    Shi, Yue; Xia, Zhen; Zhang, Jiajing; Best, Robert; Wu, Chuanjie; Ponder, Jay W; Ren, Pengyu

    2013-01-01

    Development of the AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Simulation) force field for proteins is presented. The current version (AMOEBA-2013) utilizes permanent electrostatic multipole moments through the quadrupole at each atom, and explicitly treats polarization effects in various chemical and physical environments. The atomic multipole electrostatic parameters for each amino acid residue type are derived from high-level gas phase quantum mechanical calculations via a consistent and extensible protocol. Molecular polarizability is modeled via a Thole-style damped interactive induction model based upon distributed atomic polarizabilities. Inter- and intramolecular polarization is treated in a consistent fashion via the Thole model. The intramolecular polarization model ensures transferability of electrostatic parameters among different conformations, as demonstrated by the agreement between QM and AMOEBA electrostatic potentials, and dipole moments of dipeptides. The backbone and side chain torsional parameters were determined by comparing to gas-phase QM (RI-TRIM MP2/CBS) conformational energies of dipeptides and to statistical distributions from the Protein Data Bank. Molecular dynamics simulations are reported for short peptides in explicit water to examine their conformational properties in solution. Overall the calculated conformational free energies and J-coupling constants are consistent with PDB statistics and experimental NMR results, respectively. In addition, the experimental crystal structures of a number of proteins are well maintained during molecular dynamics (MD) simulation. While further calculations are necessary to fully validate the force field, initial results suggest the AMOEBA polarizable multipole force field is able to describe the structure and energetics of peptides and proteins, in both gas-phase and solution environments.

  18. Role of higher-multipole deformations in exotic {sup 14}C cluster radioactivity

    SciTech Connect

    Sawhney, Gudveen; Sharma, Manoj K.; Gupta, Raj K.

    2011-06-15

    We have studied nine cases of spontaneous emission of {sup 14}C clusters in the ground-state decays of the same number of parent nuclei from the trans-lead region, specifically from {sup 221}Fr to {sup 226}Th, using the preformed cluster model (PCM) of Gupta and collaborators, with choices of spherical, quadrupole deformation ({beta}{sub 2}) alone, and higher-multipole deformations ({beta}{sub 2}, {beta}{sub 3}, {beta}{sub 4}) with cold ''compact'' orientations {theta}{sup c} of decay products. The calculated {sup 14}C cluster decay half-life times are found to be in nice agreement with experimental data only for the case of higher-multipole deformations ({beta}{sub 2}-{beta}{sub 4}) and {theta}{sup c} orientations of cold elongated configurations. In other words, compared to our earlier study of clusters heavier than {sup 14}C, where the inclusion of {beta}{sub 2} alone, with ''optimum'' orientations, was found to be enough to give the best comparison with data, here for {sup 14}C cluster decay the inclusion of higher-multipole deformations (up to hexadecapole), together with {theta}{sup c} orientations, is found to be essential on the basis of the PCM. Interestingly, whereas both the penetration probability and assault frequency work simply as scaling factors, the preformation probability is strongly influenced by the order of multipole deformations and orientations of nuclei. The possible role of Q value and angular-momentum effects are also considered in reference to {sup 14}C cluster radioactivity.

  19. Static multipole polarisabilities and second-order Stark shift in francium.

    PubMed

    Khan, F; Khandelwal, G S; Wilson, J W

    1988-01-01

    The multipole polarisability of the ground state of francium is calculated by utilising both the variational technique of Davison and the quantum defect theory underlying the Bates-Damgaard method. This approach is also shown to yield reasonable results for other alkali atoms. Second-order Stark shift for the ground state of francium is presented as a function of field strength for possible future experimental comparison.

  20. Static multipole polarisabilities and second-order Stark shift in francium

    NASA Technical Reports Server (NTRS)

    Khan, F.; Khandelwal, G. S.; Wilson, J. W.

    1988-01-01

    The multipole polarizability of the ground state of francium is calculated by utilizing both the variational technique of Davison and the quantum defect theory underlying the Bates-Damgaard method. This approach is also shown to yield reasonable results for other alkali atoms. Second-order Stark shift for the ground state of francium is presented as a function of field strength for possible future experimental comparison.

  1. Steady-state multipole moments of atoms in a resonant field with elliptical polarization

    NASA Astrophysics Data System (ADS)

    Taichenachev, A. V.; Basalaev, M. Yu; Lazebny, D. B.; Yudin, V. I.

    2014-07-01

    Steady-state multipole moments of atoms ρK q of the rank K ⩽ 2 are analytically calculated for all closed dipole transitions Jg → Je in a resonant radiation field with arbitrary intensity and arbitrary elliptical polarization. The nonlinear propagation of a monochromatic elliptically polarized wave through a medium consisting of atoms with resonant transition Jg → Je is considered as an application.

  2. How Fast Is Fast?

    ERIC Educational Resources Information Center

    Korn, Abe

    1994-01-01

    Presents an activity that enables students to answer for themselves the question of how fast a body must travel before the nonrelativistic expression must be replaced with the correct relativistic expression by deciding on the accuracy required in describing the kinetic energy of a body. (ZWH)

  3. Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system.

    PubMed

    Fukuda, Ikuo

    2013-11-07

    The zero-multipole summation method has been developed to efficiently evaluate the electrostatic Coulombic interactions of a point charge system. This summation prevents the electrically non-neutral multipole states that may artificially be generated by a simple cutoff truncation, which often causes large amounts of energetic noise and significant artifacts. The resulting energy function is represented by a constant term plus a simple pairwise summation, using a damped or undamped Coulombic pair potential function along with a polynomial of the distance between each particle pair. Thus, the implementation is straightforward and enables facile applications to high-performance computations. Any higher-order multipole moment can be taken into account in the neutrality principle, and it only affects the degree and coefficients of the polynomial and the constant term. The lowest and second moments correspond respectively to the Wolf zero-charge scheme and the zero-dipole summation scheme, which was previously proposed. Relationships with other non-Ewald methods are discussed, to validate the current method in their contexts. Good numerical efficiencies were easily obtained in the evaluation of Madelung constants of sodium chloride and cesium chloride crystals.

  4. Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system

    NASA Astrophysics Data System (ADS)

    Fukuda, Ikuo

    2013-11-01

    The zero-multipole summation method has been developed to efficiently evaluate the electrostatic Coulombic interactions of a point charge system. This summation prevents the electrically non-neutral multipole states that may artificially be generated by a simple cutoff truncation, which often causes large amounts of energetic noise and significant artifacts. The resulting energy function is represented by a constant term plus a simple pairwise summation, using a damped or undamped Coulombic pair potential function along with a polynomial of the distance between each particle pair. Thus, the implementation is straightforward and enables facile applications to high-performance computations. Any higher-order multipole moment can be taken into account in the neutrality principle, and it only affects the degree and coefficients of the polynomial and the constant term. The lowest and second moments correspond respectively to the Wolf zero-charge scheme and the zero-dipole summation scheme, which was previously proposed. Relationships with other non-Ewald methods are discussed, to validate the current method in their contexts. Good numerical efficiencies were easily obtained in the evaluation of Madelung constants of sodium chloride and cesium chloride crystals.

  5. Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system

    SciTech Connect

    Fukuda, Ikuo

    2013-11-07

    The zero-multipole summation method has been developed to efficiently evaluate the electrostatic Coulombic interactions of a point charge system. This summation prevents the electrically non-neutral multipole states that may artificially be generated by a simple cutoff truncation, which often causes large amounts of energetic noise and significant artifacts. The resulting energy function is represented by a constant term plus a simple pairwise summation, using a damped or undamped Coulombic pair potential function along with a polynomial of the distance between each particle pair. Thus, the implementation is straightforward and enables facile applications to high-performance computations. Any higher-order multipole moment can be taken into account in the neutrality principle, and it only affects the degree and coefficients of the polynomial and the constant term. The lowest and second moments correspond respectively to the Wolf zero-charge scheme and the zero-dipole summation scheme, which was previously proposed. Relationships with other non-Ewald methods are discussed, to validate the current method in their contexts. Good numerical efficiencies were easily obtained in the evaluation of Madelung constants of sodium chloride and cesium chloride crystals.

  6. Cyclic Variations of Near-Earth Conditions and Solar Magnetic Multipole Fields

    NASA Astrophysics Data System (ADS)

    Kim, B.; Lee, J.; Oh, S.; Yi, Y.

    2014-12-01

    We have investigated the cyclic variations of the magnetic multipole components of solar fields in comparison with various indices for the solar, interplanetary, and geomagnetic activities measured from 1976 to 2012 (from Solar Cycle 21 to the early phase of Cycle 24). The magnetic multipole components are calculated using the synoptic magnetic field data and the potential field source surface (PFSS) model of the Wilcox Solar Observatory (WSO). While most solar activity indices such as sunspot number, total solar irradiance, 10.7 cm radio flux, and solar flare occurrence rate are highly correlated with the flux of magnetic quadrupole component, the solar wind dynamic pressure and the geomagnetic activity index, AE, are rather correlated with the dipole and higher-order pole components, respectively. The cyclic variation of the dipole components is out of phase with the solar sunspot cycle and that of the quadrupole component is in phase. It is therefore argued that the temporal correlations of the activity indices with the individual multipole components as found in this study may clarify why some of the activity indices are seemingly out of phase with the sunspot cycle.

  7. Modeling Organochlorine Compounds and the σ-Hole Effect Using a Polarizable Multipole Force Field

    PubMed Central

    2015-01-01

    The charge distribution of halogen atoms on organochlorine compounds can be highly anisotropic and even display a so-called σ-hole, which leads to strong halogen bonds with electron donors. In this paper, we have systematically investigated a series of chloromethanes with one to four chloro substituents using a polarizable multipole-based molecular mechanics model. The atomic multipoles accurately reproduced the ab initio electrostatic potential around chloromethanes, including CCl4, which has a prominent σ-hole on the Cl atom. The van der Waals parameters for Cl were fitted to the experimental density and heat of vaporization. The calculated hydration free energy, solvent reaction fields, and interaction energies of several homo- and heterodimer of chloromethanes are in good agreement with experimental and ab initio data. This study suggests that sophisticated electrostatic models, such as polarizable atomic multipoles, are needed for accurate description of electrostatics in organochlorine compounds and halogen bonds, although further improvement is necessary for better transferability. PMID:24484473

  8. New Distributed Multipole Methods for Accurate Electrostatics for Large-Scale Biomolecular Simultations

    NASA Astrophysics Data System (ADS)

    Sagui, Celeste

    2006-03-01

    An accurate and numerically efficient treatment of electrostatics is essential for biomolecular simulations, as this stabilizes much of the delicate 3-d structure associated with biomolecules. Currently, force fields such as AMBER and CHARMM assign ``partial charges'' to every atom in a simulation in order to model the interatomic electrostatic forces, so that the calculation of the electrostatics rapidly becomes the computational bottleneck in large-scale simulations. There are two main issues associated with the current treatment of classical electrostatics: (i) how does one eliminate the artifacts associated with the point-charges (e.g., the underdetermined nature of the current RESP fitting procedure for large, flexible molecules) used in the force fields in a physically meaningful way? (ii) how does one efficiently simulate the very costly long-range electrostatic interactions? Recently, we have dealt with both of these challenges as follows. In order to improve the description of the molecular electrostatic potentials (MEPs), a new distributed multipole analysis based on localized functions -- Wannier, Boys, and Edminston-Ruedenberg -- was introduced, which allows for a first principles calculation of the partial charges and multipoles. Through a suitable generalization of the particle mesh Ewald (PME) and multigrid method, one can treat electrostatic multipoles all the way to hexadecapoles all without prohibitive extra costs. The importance of these methods for large-scale simulations will be discussed, and examplified by simulations from polarizable DNA models.

  9. High-order multipole radiation from quantum Hall states in Dirac materials

    NASA Astrophysics Data System (ADS)

    Gullans, Michael J.; Taylor, Jacob M.; Imamoǧlu, Ataç; Ghaemi, Pouyan; Hafezi, Mohammad

    2017-06-01

    We investigate the optical response of strongly disordered quantum Hall states in two-dimensional Dirac materials and find qualitatively different effects in the radiation properties of the bulk versus the edge. We show that the far-field radiation from the edge is characterized by large multipole moments (>50 ) due to the efficient transfer of angular momentum from the electrons into the scattered light. The maximum multipole transition moment is a direct measure of the coherence length of the edge states. Accessing these multipole transitions would provide new tools for optical spectroscopy and control of quantum Hall edge states. On the other hand, the far-field radiation from the bulk appears as random dipole emission with spectral properties that vary with the local disorder potential. We determine the conditions under which this bulk radiation can be used to image the disorder landscape. Such optical measurements can probe submicron-length scales over large areas and provide complementary information to scanning probe techniques. Spatially resolving this bulk radiation would serve as a novel probe of the percolation transition near half filling.

  10. Can residuals of the solar system foreground explain low multipole anomalies of the CMB?

    SciTech Connect

    Hansen, M.; Kim, J.; Frejsel, A.M.; Ramazanov, S.; Naselsky, P.; Zhao, W.; Burigana, C. E-mail: jkim@nbi.dk E-mail: sabir_ra@nbi.dk E-mail: wzhao7@nbi.ku.dk

    2012-10-01

    The low multipole anomalies of the Cosmic Microwave Background has received much attention during the last few years. It is still not ascertained whether these anomalies are indeed primordial or the result of systematics or foregrounds. An example of a foreground, which could generate some non-Gaussian and statistically anisotropic features at low multipole range, is the very symmetric Kuiper Belt in the outer solar system. In this paper, expanding upon the methods presented in [1], we investigate the contributions from the Kuiper Belt objects (KBO) to the WMAP ILC 7 map, whereby we can minimize the contrast in power between even and odd multipoles in the CMB, discussed in [2,3]. We submit our KBO de-correlated CMB signal to several tests, to analyze its validity, and find that incorporation of the KBO emission can decrease the quadrupole-octupole alignment and parity asymmetry problems, provided that the KBO signals has a non-cosmological dipole modulation, associated with the statistical anisotropy of the ILC 7 map. Additionally, we show that the amplitude of the dipole modulation, within a 2σ interval, is in agreement with the corresponding amplitudes, discussed in [4].

  11. From Mie to Fresnel through effective medium approximation with multipole contributions

    NASA Astrophysics Data System (ADS)

    Malasi, Abhinav; Kalyanaraman, Ramki; Garcia, Hernando

    2014-06-01

    The Mie theory gives the exact solution to scattering from spherical particles while the Fresnel theory provides the solution to optical behavior of multilayer thin film structures. Often, the bridge between the two theories to explain the behavior of materials such as nanoparticles in a host dielectric matrix, is done by effective medium approximation (EMA) models which exclusively rely on the dipolar response of the scattering objects. Here, we present a way to capture multipole effects using EMA. The effective complex dielectric function of the composite is derived using the Clausius-Mossotti relation and the multipole coefficients of the approximate Mie theory. The optical density (OD) of the dielectric slab is then calculated using the Fresnel approach. We have applied the resulting equation to predict the particle size dependent dipole and quadrupole behavior for spherical Ag nanoparticles embedded in glass matrix. This dielectric function contains the relevant properties of EMA and at the same time predicts the multipole contributions present in the single particle Mie model.

  12. A Dialogue of Multipoles: Matched Asymptotic Expansion for Caged Black Holes

    NASA Astrophysics Data System (ADS)

    Gorbonos, Dan; Kol, Barak

    2004-06-01

    No analytic solution is known to date for a black hole in a compact dimension. We develop an analytic perturbation theory where the small parameter is the size of the black hole relative to the size of the compact dimension. We set up a general procedure for an arbitrary order in the perturbation series based on an asymptotic matched expansion between two coordinate patches: the near horizon zone and the asymptotic zone. The procedure is ordinary perturbation expansion in each zone, where additionally some boundary data comes from the other zone, and so the procedure alternates between the zones. It can be viewed as a dialogue of multipoles where the black hole changes its shape (mass multipoles) in response to the field (multipoles) created by its periodic ``mirrors'', and that in turn changes its field and so on. We present the leading correction to the full metric including the first correction to the area-temperature relation, the leading term for black hole eccentricity and the ``Archimedes effect''. The next order corrections will appear in a sequel. On the way we determine independently the static perturbations of the Schwarzschild black hole in dimension d geq 5, where the system of equations can be reduced to ``a master equation'' — a single ordinary differential equation. The solutions are hypergeometric functions which in some cases reduce to polynomials.

  13. Bashful ballerina unveiled: Multipole analysis of the coronal magnetic field

    NASA Astrophysics Data System (ADS)

    Virtanen, I.; Mursula, K.

    2012-12-01

    Heliospheric current sheet (HCS) is the continuum of the coronal magnetic equator, dividing the heliospheric magnetic field (HMF) into two sectors (polarities). Because of its wavy structure, the HCS is often called the ballerina skirt. Several studies have proven that the HCS is southward shifted during about three years in the solar declining phase. This persistent phenomenon, called the bashful ballerina, has been verified by geomagnetic indices since 1930s, by OMNI data base since 1960s, by the WSO PFSS model since mid-1970s and by the Ulysses probe measurements during the fast latitude scans in 1994-1995 and 2007. We study here the Wilcox Solar Observatory measurements of the photospheric magnetic field and the PFSS extrapolation of the coronal magnetic field. We show that the quadrupole moment of the photospheric magnetic field, which is important for the HCS asymmetry (bashful ballerina), mainly arises from the difference between northern and southern polar field strengths. According to the WSO data the minimum time quadrupole is mainly due to the difference between the highest northern and southern latitude bins. Related studies imply that the southward shift of the HCS is related to the delayed development of southern coronal holes. We also discuss the suggested connection of the HCS asymmetry to sunspot hemispheric asymmetry.

  14. An improved multipole approximation for self-gravity and its importance for core-collapse supernova simulations

    SciTech Connect

    Couch, Sean M.; Graziani, Carlo; Flocke, Norbert

    2013-12-01

    Self-gravity computation by multipole expansion is a common approach in problems such as core-collapse and Type Ia supernovae, where single large condensations of mass must be treated. The standard formulation of multipole self-gravity in arbitrary coordinate systems suffers from two significant sources of error, which we correct in the formulation presented in this article. The first source of error is due to the numerical approximation that effectively places grid cell mass at the central point of the cell, then computes the gravitational potential at that point, resulting in a convergence failure of the multipole expansion. We describe a new scheme that avoids this problem by computing gravitational potential at cell faces. The second source of error is due to sub-optimal choice of location for the expansion center, which results in angular power at high multipole l values in the gravitational field, requiring a high—and expensive—value of multipole cutoff l {sub max}. By introducing a global measure of angular power in the gravitational field, we show that the optimal coordinate for the expansion is the square-density-weighted mean location. We subject our new multipole self-gravity algorithm, implemented in the FLASH simulation framework, to two rigorous test problems: MacLaurin spheroids for which exact analytic solutions are known, and core-collapse supernovae. We show that key observables of the core-collapse simulations, particularly shock expansion, proto-neutron star motion, and momentum conservation, are extremely sensitive to the accuracy of the multipole gravity, and the accuracy of their computation is greatly improved by our reformulated solver.

  15. An Improved Multipole Approximation for Self-gravity and Its Importance for Core-collapse Supernova Simulations

    NASA Astrophysics Data System (ADS)

    Couch, Sean M.; Graziani, Carlo; Flocke, Norbert

    2013-12-01

    Self-gravity computation by multipole expansion is a common approach in problems such as core-collapse and Type Ia supernovae, where single large condensations of mass must be treated. The standard formulation of multipole self-gravity in arbitrary coordinate systems suffers from two significant sources of error, which we correct in the formulation presented in this article. The first source of error is due to the numerical approximation that effectively places grid cell mass at the central point of the cell, then computes the gravitational potential at that point, resulting in a convergence failure of the multipole expansion. We describe a new scheme that avoids this problem by computing gravitational potential at cell faces. The second source of error is due to sub-optimal choice of location for the expansion center, which results in angular power at high multipole l values in the gravitational field, requiring a high—and expensive—value of multipole cutoff l max. By introducing a global measure of angular power in the gravitational field, we show that the optimal coordinate for the expansion is the square-density-weighted mean location. We subject our new multipole self-gravity algorithm, implemented in the FLASH simulation framework, to two rigorous test problems: MacLaurin spheroids for which exact analytic solutions are known, and core-collapse supernovae. We show that key observables of the core-collapse simulations, particularly shock expansion, proto-neutron star motion, and momentum conservation, are extremely sensitive to the accuracy of the multipole gravity, and the accuracy of their computation is greatly improved by our reformulated solver.

  16. Leakage of power from dipole to higher multipoles due to non-symmetric beam shape of the CMB missions

    SciTech Connect

    Das, Santanu; Souradeep, Tarun E-mail: tarun@iucaa.ernet.in

    2015-05-01

    A number of studies of WMAP and Planck claimed the low multipole (specially quadrupole) power deficiency in CMB power spectrum. Anomaly in the orientations of the low multipoles have also been claimed. There is a possibility that the power deficiency at low multipoles may not be of primordial origin and is only an observation artifact coming from the scan procedure adapted in the WMAP or Planck satellites. Therefore, it is always important to investigate all the observational artifacts that can mimic them. The CMB dipole which is much higher than the quadrupole can leak to the higher multipoles due to the non-symmetric beam shape of the WMAP or Planck. We observe that a non-negligible amount of power from the dipole can get transferred to the quadrupole and the higher multipoles due to the non-symmetric beam shapes and contaminate the observed measurements. The orientation of the quadrupole generated by this power transfer is surprisingly very close to the quadrupole observed from the WMAP and Planck maps. However, our analysis shows that the orientation of the quadrupole can not be explained using only the dipole power leakage. In this paper we calculate the amount of quadrupole power leakage for different WMAP bands. For Planck we present the results in terms of upper limits on asymmetric beam parameters that can lead to significant amount of power leakage.

  17. Neptunium multipoles and resonant x-ray Bragg diffraction by neptunium dioxide (NpO2)

    NASA Astrophysics Data System (ADS)

    Lovesey, S. W.; Detlefs, C.; Rodríguez-Fernández, A.

    2012-06-01

    The low-temperature ordered state of neptunium dioxide (NpO2) remains enigmatic. After decades of experimental and theoretical efforts, long-range order of a time-odd (magnetic) high-order atomic multipole moment is now generally considered to be the fundamental order parameter, the most likely candidate being a magnetic triakontadipole (rank 5). To date, however, direct experimental observation of the primary order parameter remains outstanding. In the light of new experimental findings, we re-examine the effect of crystal symmetry on the atomic multipoles and the resulting x-ray resonant scattering signature. Our simulations use the crystallographic point group \\bar {3}m (D3d), because corresponding magnetic groups \\bar {3}{m}^{\\prime}, {\\bar {3}}^{\\prime}{m}^{\\prime} and {\\bar {3}}^{\\prime}m are shown by us to be at odds with a wealth of experimental results. In addition to the previously observed (secondary) quadrupole order, we derive expressions for higher-order multipoles that might be observed in future experiments. In particular, magnetic octupole moments are predicted to contribute to Np M2,3 and L2,3 resonant scattering via E2-E2 events. The Lorentzian-squared lineshape observed at the M4 resonance is shown to be the result of the anisotropy of the 3p3/2 core levels. Quantitative comparison of our calculations to the measured data yields a core-hole width Γ = 2.60(7) eV and a core-state exchange energy \\vert \\varepsilon (\\frac{1}{2})\\vert =0.7 6(2) eV.

  18. Neptunium multipoles and resonant x-ray Bragg diffraction by neptunium dioxide (NpO2).

    PubMed

    Lovesey, S W; Detlefs, C; Rodríguez-Fernández, A

    2012-06-27

    The low-temperature ordered state of neptunium dioxide (NpO(2)) remains enigmatic. After decades of experimental and theoretical efforts, long-range order of a time-odd (magnetic) high-order atomic multipole moment is now generally considered to be the fundamental order parameter, the most likely candidate being a magnetic triakontadipole (rank 5). To date, however, direct experimental observation of the primary order parameter remains outstanding. In the light of new experimental findings, we re-examine the effect of crystal symmetry on the atomic multipoles and the resulting x-ray resonant scattering signature. Our simulations use the crystallographic point group ̅3m (D(3d)), because corresponding magnetic groups ̅3m', ̅3'm', and ̅3'm are shown by us to be at odds with a wealth of experimental results. In addition to the previously observed (secondary) quadrupole order, we derive expressions for higher-order multipoles that might be observed in future experiments. In particular, magnetic octupole moments are predicted to contribute to Np M(2,3) and L(2,3) resonant scattering via E2–E2 events. The Lorentzian-squared lineshape observed at the M(4) resonance is shown to be the result of the anisotropy of the 3p(3/2) core levels. Quantitative comparison of our calculations to the measured data yields a core–hole width Γ = 2.60(7) eV and a core-state exchange energy [absolute value]ε(1/2)[absolute value] = 0.76(2) eV.

  19. Report of the SSC workshop on distributed multipole correction coils. Task force report

    SciTech Connect

    Sah, R.

    1988-01-01

    The SSC Workshop on Distributed Multipole Correction Coils was held at Brookhaven National Laboratory on October 13 and 14, 1987. This Workshop was organized by the SSC Central Design Group, and its purpose was to discuss the present status of specifications, designs, and R&D plans for distributed, actively-powered multipole correction coils for the SSC. The Workshop was organized into four consecutive sessions to discuss the following topics: requirements for distributed correction coils, distributed connection coil designs, materials issues, and plans for future R&D. The following conclusions were drawn from the workshop: Accelerator physics considerations indicate that distributed multipole correction coils represent a feasible and flexible method to correct magnetic field errors in the SSC. Considerable progress has been made by Brookhaven National Laboratory in collaboration with industry to develop a possible fabrication technique for distributed correction coils. This technique consists of imbedding superconducting wire in a flexible plastic substrate. Its feasibility for the SSC still needs to be demonstrated. BNL has presented a preliminary plan for the necessary R&D. A successful technique has been developed to manufacture distributed correction coils for HERA. The coil performance is excellent. As yet, no plan has been proposed to study this type of correction coil for the SSC. The results from an experiment to study radiation damage to organic materials, although still preliminary, am providing guidance in selecting the most radiation resistant materials to use in correction coils. The test samples in this experiment were subjected to much larger radiation doses than expected at the SSC. Considerable information on radiation damage is available in the literature.

  20. Multipole analysis of heart rate variability as a predictor of imminent ventricular arrhythmias in ICD patients.

    PubMed

    Rozen, Guy; Kobo, Roi; Beinart, Roy; Feldman, Shlomo; Sapunar, Michal; Luria, David; Eldar, Michael; Levitan, Jacob; Glikson, Michael

    2013-11-01

    Contemporary implantable cardiac defibrillators (ICD) enable storage of multiple, preepisode R-R recordings in patients who suffered from ventricular tachyarrhythmia (VTA). Timely prediction of VTA, using heart rate variability (HRV) analysis techniques, may facilitate the implementation of preventive and therapeutic strategies. To evaluate the novel multipole method of the HRV analysis in prediction of imminent VTAs in ICD patients. We screened patients from the Biotronik HAWAI Registry (Heart Rate Analysis with Automated ICDs). A total of 28 patients from the HAWAI registries (phase I and II), having medical records, who had experienced documented, verified VTA during the 2-year follow-up, were included in our analysis. HRV during preepisode recordings of 4,500 R-R intervals were analyzed using the Dyx parameter and compared to HRV of similar length recordings from the same patients that were not followed by arrhythmia. Our study population consisted mainly of men 25 of 28 (89%), average age of 64.8 ± 9.4 years, 92% with coronary artery disease. HRV during 64 preevent recordings (2.3 events per patient on average) was analyzed and compared with 60 control recordings. The multipole method of HRV analysis showed 50% sensitivity and 91.6% specificity for prediction of ventricular tachycardia/ventricular fibrillation in the study population, with 84.5% positive predictive value. No statistically significant correlation was found between various clinical parameters and the sensitivity of imminent VTA predetection in our patients. The multipole method of HRV analysis emerges as a highly specific, possible predictor of imminent VTA, providing an early warning allowing to prepare for an arrhythmic episode. ©2013, The Authors. Journal compilation ©2013 Wiley Periodicals, Inc.

  1. Magnetic design and measurement of nonlinear multipole magnets for the APT beam expander system

    SciTech Connect

    Barlow, D.B.; Shafer, R.E.; Martinez, R.P.; Walstrom, P.L.; Kahn, S.; Jain, A.; Wanderer, P.

    1997-10-01

    Two prototype nonlinear multipole magnets have been designed for use in the 800-MeV beam test of the APT beam-expansion concept at LANSCE. The iron-dominated magnets each consist of three independent coils, two for producing a predominantly octupole field with a tunable duodecapole component, and one for canceling the residual quadrupole field. Two such magnets, one for shaping each transverse plane, are required to produce a rectangular, uniform beam current density distribution with sharp edges on the APT target. This report will describe the magnetic design of these magnets, along with field measurements, and a comparison to the magnetic design.

  2. Plasma confinement time in trimix-M galatea multipole magnetic trap

    NASA Astrophysics Data System (ADS)

    Bishaev, A. M.; Bugrova, A. I.; Kozintseva, M. V.; Lipatov, A. S.; Sigov, A. S.; Kharchevnikov, V. K.

    2010-05-01

    The confinement time of hydrogen plasma trapped in a Trimix-M magnetic multipole galatea was studied in a range of plasma densities (1 × 1016 - 6 × 1018 m-3) and ion energies (˜100-300 eV). It is established that (i) the confinement time increases with decreasing plasma density in the trap and (ii) as the barrier magnetic field is increased, the plasma confinement time grows faster than according to a linear law. The obtained results are indicative of a collisional character of plasma diffusion through the barrier field in the trap.

  3. Geometry Effects on Multipole Components and Beam Optics in High-Velocity Multi-Spoke Cavities

    SciTech Connect

    Hopper, Christopher S.; Deitrick, Kirsten E.; Delayen, Jean R.

    2013-12-01

    Velocity-of-light, multi-spoke cavities are being proposed to accelerate electrons in a compact light-source. There are strict requirements on the beam quality which require that the linac have only small non-uniformities in the accelerating field. Beam dynamics simulations have uncovered varying levels of focusing and defocusing in the proposed cavities, which is dependent on the geometry of the spoke in the vicinity of the beam path. Here we present results for the influence different spoke geometries have on the multipole components of the accelerating field and how these components, in turn, impact the simulated beam properties.

  4. Skyrme-Landau parameterization of effective interactions (II). Self-consistent description of giant multipole resonances

    NASA Astrophysics Data System (ADS)

    Liu, Keh-Fei; Luo, Hongde; Ma, Zhongyu; Shen, Qingbiao

    1991-11-01

    The positions and the transition strengths of giant multipole resonances (including electric, magnetic, Fermi and Gamow-Teller transitions of the spherical nuclei 16O, 40Ca, 48Ca, 90Zr, 208Pb) are calculated using the random phase approximation based on the Hartree-Fock ground states with our new extended Skyrme-Landau interaction - SL1. The method of calculating Green function in coordinate space is extended to included spin dependence; this makes it possible to calculate M1 and Gamow-Teller transitions. The predicted resonance positions agree well with the experimental results. The Thouless sum rules are checked to within 10-15% in most cases.

  5. Discrete multipole dark solitons in saturable nonlinearity media with parity-time symmetric lattices

    NASA Astrophysics Data System (ADS)

    Shi, Zhiwei; Xue, Jing; Xing, Zhu; Li, Yang; Li, Huagang

    2017-02-01

    We investigate numerically the existence and stability of discrete multipole dark solitons in saturable nonlinearity media with parity-time (PT) symmetric lattices. The dipole and triple solitons share the same existence domain associated with the propagation constant, gain-loss coefficient and the degree of saturable nonlinearity. However, the solitons stably propagate in a different area of the aforementioned three parameters. The beam power monotonously increases with the increase of propagation constant and the saturable degree, but gently decreases with the gain-loss coefficient. Moreover, the power of the triple solitons is higher than that of dipole solitons under the same conditions.

  6. Lightweight-compact variable-gap undulator with force cancellation system based on multipole monolithic magnets

    NASA Astrophysics Data System (ADS)

    Kinjo, Ryota; Kagamihata, Akihiro; Seike, Takamitsu; Kishimoto, Hikaru; Ohashi, Haruhiko; Yamamoto, Shigeru; Tanaka, Takashi

    2017-07-01

    A lightweight-compact variable-gap undulator (LCVGU) having the force-cancellation system based on the multipole monolithic magnets (MMMs) has been developed. The LCVGU is free from the heavy mechanical frames, which is a fundamental element specific to conventional variable-gap undulators (VGUs) because of a strong attractive force, and thus the cost and time for construction and installation are expected to be significantly reduced; the MMMs counteract the strong attractive force in a cost-effective manner. Results of mechanical tests and magnetic-field measurements of two prototype LCVGUs equipped with the proposed force cancellation system have revealed the comparable performance with the conventional VGUs.

  7. Lightweight-compact variable-gap undulator with force cancellation system based on multipole monolithic magnets.

    PubMed

    Kinjo, Ryota; Kagamihata, Akihiro; Seike, Takamitsu; Kishimoto, Hikaru; Ohashi, Haruhiko; Yamamoto, Shigeru; Tanaka, Takashi

    2017-07-01

    A lightweight-compact variable-gap undulator (LCVGU) having the force-cancellation system based on the multipole monolithic magnets (MMMs) has been developed. The LCVGU is free from the heavy mechanical frames, which is a fundamental element specific to conventional variable-gap undulators (VGUs) because of a strong attractive force, and thus the cost and time for construction and installation are expected to be significantly reduced; the MMMs counteract the strong attractive force in a cost-effective manner. Results of mechanical tests and magnetic-field measurements of two prototype LCVGUs equipped with the proposed force cancellation system have revealed the comparable performance with the conventional VGUs.

  8. Multipole expansion of acoustical Bessel beams with arbitrary order and location.

    PubMed

    Gong, Zhixiong; Marston, Philip L; Li, Wei; Chai, Yingbin

    2017-06-01

    An exact solution of expansion coefficients for a T-matrix method interacting with acoustic scattering of arbitrary order Bessel beams from an obstacle of arbitrary location is derived analytically. Because of the failure of the addition theorem for spherical harmonics for expansion coefficients of helicoidal Bessel beams, an addition theorem for cylindrical Bessel functions is introduced. Meanwhile, an analytical expression for the integral of products including Bessel and associated Legendre functions is applied to eliminate the integration over the polar angle. Note that this multipole expansion may also benefit other scattering methods and expansions of incident waves, for instance, partial-wave series solutions.

  9. Recommendation advertising method based on behavior retargeting

    NASA Astrophysics Data System (ADS)

    Zhao, Yao; YIN, Xin-Chun; CHEN, Zhi-Min

    2011-10-01

    Online advertising has become an important business in e-commerce. Ad recommended algorithms are the most critical part in recommendation systems. We propose a recommendation advertising method based on behavior retargeting which can avoid leakage click of advertising due to objective reasons and can observe the changes of the user's interest in time. Experiments show that our new method can have a significant effect and can be further to apply to online system.

  10. Multipole and field uniformity tailoring of a 750 MHz rf dipole

    SciTech Connect

    Delayen, Jean R.; Castillo, Alejandro

    2014-12-01

    In recent years great interest has been shown in developing rf structures for beam separation, correction of geometrical degradation on luminosity, and diagnostic applications in both lepton and hadron machines. The rf dipole being a very promising one among all of them. The rf dipole has been tested and proven to have attractive properties that include high shunt impedance, low and balance surface fields, absence of lower order modes and far-spaced higher order modes that simplify their damping scheme. As well as to be a compact and versatile design in a considerable range of frequencies, its fairly simple geometry dependency is suitable both for fabrication and surface treatment. The rf dipole geometry can also be optimized for lowering multipacting risk and multipole tailoring to meet machine specific field uniformity tolerances. In the present work a survey of field uniformities, and multipole contents for a set of 750 MHz rf dipole designs is presented as both a qualitative and quantitative analysis of the inherent flexibility of the structure and its limitations.

  11. Exchange splitting of the interaction energy and the multipole expansion of the wave function

    NASA Astrophysics Data System (ADS)

    Gniewek, Piotr; Jeziorski, Bogumił

    2015-10-01

    The exchange splitting J of the interaction energy of the hydrogen atom with a proton is calculated using the conventional surface-integral formula Jsurf[Φ], the volume-integral formula of the symmetry-adapted perturbation theory JSAPT[Φ], and a variational volume-integral formula Jvar[Φ]. The calculations are based on the multipole expansion of the wave function Φ, which is divergent for any internuclear distance R. Nevertheless, the resulting approximations to the leading coefficient j0 in the large-R asymptotic series J(R) = 2e-R-1R(j0 + j1R-1 + j2R-2 + ⋯) converge with the rate corresponding to the convergence radii equal to 4, 2, and 1 when the Jvar[Φ], Jsurf[Φ], and JSAPT[Φ] formulas are used, respectively. Additionally, we observe that also the higher jk coefficients are predicted correctly when the multipole expansion is used in the Jvar[Φ] and Jsurf[Φ] formulas. The symmetry adapted perturbation theory formula JSAPT[Φ] predicts correctly only the first two coefficients, j0 and j1, gives a wrong value of j2, and diverges for higher jn. Since the variational volume-integral formula can be easily generalized to many-electron systems and evaluated with standard basis-set techniques of quantum chemistry, it provides an alternative for the determination of the exchange splitting and the exchange contribution of the interaction potential in general.

  12. Protein simulation using coarse-grained two-bead multipole force field with polarizable water models

    NASA Astrophysics Data System (ADS)

    Li, Min; Zhang, John Z. H.

    2017-02-01

    A recently developed two-bead multipole force field (TMFF) is employed in coarse-grained (CG) molecular dynamics (MD) simulation of proteins in combination with polarizable CG water models, the Martini polarizable water model, and modified big multipole water model. Significant improvement in simulated structures and dynamics of proteins is observed in terms of both the root-mean-square deviations (RMSDs) of the structures and residue root-mean-square fluctuations (RMSFs) from the native ones in the present simulation compared with the simulation result with Martini's non-polarizable water model. Our result shows that TMFF simulation using CG water models gives much stable secondary structures of proteins without the need for adding extra interaction potentials to constrain the secondary structures. Our result also shows that by increasing the MD time step from 2 fs to 6 fs, the RMSD and RMSF results are still in excellent agreement with those from all-atom simulations. The current study demonstrated clearly that the application of TMFF together with a polarizable CG water model significantly improves the accuracy and efficiency for CG simulation of proteins.

  13. A Simple Force-Motion Relation for Migrating Cells Revealed by Multipole Analysis of Traction Stress

    PubMed Central

    Tanimoto, Hirokazu; Sano, Masaki

    2014-01-01

    For biophysical understanding of cell motility, the relationship between mechanical force and cell migration must be uncovered, but it remains elusive. Since cells migrate at small scale in dissipative circumstances, the inertia force is negligible and all forces should cancel out. This implies that one must quantify the spatial pattern of the force instead of just the summation to elucidate the force-motion relation. Here, we introduced multipole analysis to quantify the traction stress dynamics of migrating cells. We measured the traction stress of Dictyostelium discoideum cells and investigated the lowest two moments, the force dipole and quadrupole moments, which reflect rotational and front-rear asymmetries of the stress field. We derived a simple force-motion relation in which cells migrate along the force dipole axis with a direction determined by the force quadrupole. Furthermore, as a complementary approach, we also investigated fine structures in the stress field that show front-rear asymmetric kinetics consistent with the multipole analysis. The tight force-motion relation enables us to predict cell migration only from the traction stress patterns. PMID:24411233

  14. A simple force-motion relation for migrating cells revealed by multipole analysis of traction stress.

    PubMed

    Tanimoto, Hirokazu; Sano, Masaki

    2014-01-07

    For biophysical understanding of cell motility, the relationship between mechanical force and cell migration must be uncovered, but it remains elusive. Since cells migrate at small scale in dissipative circumstances, the inertia force is negligible and all forces should cancel out. This implies that one must quantify the spatial pattern of the force instead of just the summation to elucidate the force-motion relation. Here, we introduced multipole analysis to quantify the traction stress dynamics of migrating cells. We measured the traction stress of Dictyostelium discoideum cells and investigated the lowest two moments, the force dipole and quadrupole moments, which reflect rotational and front-rear asymmetries of the stress field. We derived a simple force-motion relation in which cells migrate along the force dipole axis with a direction determined by the force quadrupole. Furthermore, as a complementary approach, we also investigated fine structures in the stress field that show front-rear asymmetric kinetics consistent with the multipole analysis. The tight force-motion relation enables us to predict cell migration only from the traction stress patterns. Copyright © 2014 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  15. Real-space quadrature: A convenient, efficient representation for multipole expansions

    SciTech Connect

    Rogers, David M.

    2015-02-21

    Multipoles are central to the theory and modeling of polarizable and nonpolarizable molecular electrostatics. This has made a representation in terms of point charges a highly sought after goal, since rotation of multipoles is a bottleneck in molecular dynamics implementations. All known point charge representations are orders of magnitude less efficient than spherical harmonics due to either using too many fixed charge locations or due to nonlinear fitting of fewer charge locations. We present the first complete solution to this problem—completely replacing spherical harmonic basis functions by a dramatically simpler set of weights associated to fixed, discrete points on a sphere. This representation is shown to be space optimal. It reduces the spherical harmonic decomposition of Poisson’s operator to pairwise summations over the point set. As a corollary, we also shows exact quadrature-based formulas for contraction over trace-free supersymmetric 3D tensors. Moreover, multiplication of spherical harmonic basis functions translates to a direct product in this representation.

  16. Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals

    NASA Astrophysics Data System (ADS)

    Werner, Hans-Joachim

    2016-11-01

    The accuracy of multipole approximations for distant pair energies in local second-order Møller-Plesset perturbation theory (LMP2) as introduced by Hetzer et al. [Chem. Phys. Lett. 290, 143 (1998)] is investigated for three chemical reactions involving molecules with up to 92 atoms. Various iterative and non-iterative approaches are compared, using different energy thresholds for distant pair selection. It is demonstrated that the simple non-iterative dipole-dipole approximation, which has been used in several recent pair natural orbitals (PNO)-LMP2 and PNO-LCCSD (local coupled-cluster with singles and doubles) methods, may underestimate the distant pair energies by up to 50% and can lead to significant errors in relative energies, unless very tight thresholds are used. The accuracy can be much improved by including higher multipole orders and by optimizing the distant pair amplitudes iteratively along with all other amplitudes. A new approach is presented in which very small special PNO domains for distant pairs are used in the iterative approach. This reduces the number of distant pair amplitudes by 3 orders of magnitude and keeps the additional computational effort for the iterative optimization of distant pair amplitudes minimal.

  17. Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals.

    PubMed

    Werner, Hans-Joachim

    2016-11-28

    The accuracy of multipole approximations for distant pair energies in local second-order Møller-Plesset perturbation theory (LMP2) as introduced by Hetzer et al. [Chem. Phys. Lett. 290, 143 (1998)] is investigated for three chemical reactions involving molecules with up to 92 atoms. Various iterative and non-iterative approaches are compared, using different energy thresholds for distant pair selection. It is demonstrated that the simple non-iterative dipole-dipole approximation, which has been used in several recent pair natural orbitals (PNO)-LMP2 and PNO-LCCSD (local coupled-cluster with singles and doubles) methods, may underestimate the distant pair energies by up to 50% and can lead to significant errors in relative energies, unless very tight thresholds are used. The accuracy can be much improved by including higher multipole orders and by optimizing the distant pair amplitudes iteratively along with all other amplitudes. A new approach is presented in which very small special PNO domains for distant pairs are used in the iterative approach. This reduces the number of distant pair amplitudes by 3 orders of magnitude and keeps the additional computational effort for the iterative optimization of distant pair amplitudes minimal.

  18. Dynamically Polarizable Water Potential Based on Multipole Moments Trained by Machine Learning.

    PubMed

    Handley, Chris M; Popelier, Paul L A

    2009-06-09

    It is widely accepted that correctly accounting for polarization within simulations involving water is critical if the structural, dynamic, and thermodynamic properties of such systems are to be accurately reproduced. We propose a novel potential for the water dimer, trimer, tetramer, pentamer, and hexamer that includes polarization explicitly, for use in molecular dynamics simulations. Using thousands of dimer, trimer, tetramer, pentamer, and hexamer clusters sampled from a molecular dynamics simulation lacking polarization, we train (artificial) neural networks (NNs) to predict the atomic multipole moments of a central water molecule. The input of the neural nets consists solely of the coordinates of the water molecules surrounding the central water. The multipole moments are calculated by the atomic partitioning defined by quantum chemical topology (QCT). This method gives a dynamic multipolar representation of the water electron density without explicit polarizabilities. Instead, the required knowledge is stored in the neural net. Furthermore, there is no need to perform iterative calculations to self-consistency during the simulation nor is there a need include damping terms in order to avoid a polarization catastrophe.

  19. An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics.

    PubMed

    Pyzer-Knapp, Edward O; Thompson, Hugh P G; Day, Graeme M

    2016-08-01

    We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%.

  20. BOOK REVIEW: Multipole Theory in Electromagnetism: Classical, Quantum and Symmetry Aspects, with Applications

    NASA Astrophysics Data System (ADS)

    Sihvola, Ari

    2005-03-01

    `Good reasons must, of force, give place to better', observes Brutus to Cassius, according to William Shakespeare in Julius Caesar. Roger Raab and Owen de Lange seem to agree, as they cite this sentence in the concluding chapter of their new book on the importance of exact multipole analysis in macroscopic electromagnetics. Very true and essential to remember in our daily research work. The two scientists from the University of Natal in Pietermaritzburg, South Africa (presently University of KwaZulu-Natal) have been working for a very long time on the accurate description of electric and magnetic response of matter and have published much of their findings in various physics journals. The present book gives us a clear and coherent exposition of many of these results. The important message of Raab and de Lange is that in the macroscopic description of matter, a correct balance between the various orders of electric and magnetic multipole terms has to be respected. If the inclusion of magnetic dipole terms is not complemented with electric quadrupoles, there is a risk of losing the translational invariance of certain important quantities. This means that the values of these quantities depend on the choice of the origin! `It canÂ't be Nature, for it is not sense' is another of the apt literary citations in the book. Often monographs written by researchers look like they have been produced using a cut-and-paste technique; earlier published articles are included in the same book but, unfortunately, too little additional effort is expended into moulding the totality into a unified story. This is not the case with Raab and de Lange. The structure and the text flow of the book serve perfectly its important message. After the obligatory introduction of material response to electromagnetic fields, constitutive relations, basic quantum theory and spacetime properties, a chapter follows with transmission and scattering effects where everything seems to work well with the `old

  1. Exchange splitting of the interaction energy and the multipole expansion of the wave function.

    PubMed

    Gniewek, Piotr; Jeziorski, Bogumił

    2015-10-21

    The exchange splitting J of the interaction energy of the hydrogen atom with a proton is calculated using the conventional surface-integral formula Jsurf[Φ], the volume-integral formula of the symmetry-adapted perturbation theory JSAPT[Φ], and a variational volume-integral formula Jvar[Φ]. The calculations are based on the multipole expansion of the wave function Φ, which is divergent for any internuclear distance R. Nevertheless, the resulting approximations to the leading coefficient j0 in the large-R asymptotic series J(R) = 2e(-R-1)R(j0 + j1R(-1) + j2R(-2) + ⋯) converge with the rate corresponding to the convergence radii equal to 4, 2, and 1 when the Jvar[Φ], Jsurf[Φ], and JSAPT[Φ] formulas are used, respectively. Additionally, we observe that also the higher jk coefficients are predicted correctly when the multipole expansion is used in the Jvar[Φ] and Jsurf[Φ] formulas. The symmetry adapted perturbation theory formula JSAPT[Φ] predicts correctly only the first two coefficients, j0 and j1, gives a wrong value of j2, and diverges for higher jn. Since the variational volume-integral formula can be easily generalized to many-electron systems and evaluated with standard basis-set techniques of quantum chemistry, it provides an alternative for the determination of the exchange splitting and the exchange contribution of the interaction potential in general.

  2. Polarizable atomic multipole x-ray refinement: hydration geometry and application to macromolecules.

    PubMed

    Fenn, Timothy D; Schnieders, Michael J; Brunger, Axel T; Pande, Vijay S

    2010-06-16

    We recently developed a polarizable atomic multipole refinement method assisted by the AMOEBA force field for macromolecular crystallography. Compared to standard refinement procedures, the method uses a more rigorous treatment of x-ray scattering and electrostatics that can significantly improve the resultant information contained in an atomic model. We applied this method to high-resolution lysozyme and trypsin data sets, and validated its utility for precisely describing biomolecular electron density, as indicated by a 0.4-0.6% decrease in the R- and R(free)-values, and a corresponding decrease in the relative energy of 0.4-0.8 Kcal/mol/residue. The re-refinements illustrate the ability of force-field electrostatics to orient water networks and catalytically relevant hydrogens, which can be used to make predictions regarding active site function, activity, and protein-ligand interaction energies. Re-refinement of a DNA crystal structure generates the zigzag spine pattern of hydrogen bonding in the minor groove without manual intervention. The polarizable atomic multipole electrostatics model implemented in the AMOEBA force field is applicable and informative for crystal structures solved at any resolution. (c) 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  3. An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

    PubMed Central

    Pyzer-Knapp, Edward O.; Thompson, Hugh P. G.; Day, Graeme M.

    2016-01-01

    We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%. PMID:27484370

  4. Fast electrostatic force calculation on parallel computer clusters

    SciTech Connect

    Kia, Amirali Kim, Daejoong Darve, Eric

    2008-10-01

    The fast multipole method (FMM) and smooth particle mesh Ewald (SPME) are well known fast algorithms to evaluate long range electrostatic interactions in molecular dynamics and other fields. FMM is a multi-scale method which reduces the computation cost by approximating the potential due to a group of particles at a large distance using few multipole functions. This algorithm scales like O(N) for N particles. SPME algorithm is an O(NlnN) method which is based on an interpolation of the Fourier space part of the Ewald sum and evaluating the resulting convolutions using fast Fourier transform (FFT). Those algorithms suffer from relatively poor efficiency on large parallel machines especially for mid-size problems around hundreds of thousands of atoms. A variation of the FMM, called PWA, based on plane wave expansions is presented in this paper. A new parallelization strategy for PWA, which takes advantage of the specific form of this expansion, is described. Its parallel efficiency is compared with SPME through detail time measurements on two different computer clusters.

  5. Resonant Spectra of Malignant Breast Cancer Tumors Using the Three-Dimensional Electromagnetic Fast Multipole Model. Part 1

    NASA Technical Reports Server (NTRS)

    El-Shenawee, Magda

    2003-01-01

    An intensive numerical study for the resonance scattering of malignant breast cancer tumors is presented. The rigorous three-dimensional electromagnetic model, based on the equivalence theorem, is used to obtain the induced electric and magnetic currents on the breast and tumor surfaces. The results show that a non-spherical malignant tumor can be characterized based its spectra regardless of its orientation, the incident polarization, or the incident or scattered directions. The tumor's spectra depend solely on its physical characteristics (i.e., the shape and the electrical properties), however, their locations are not functions of its burial depth. This work provides a useful guidance to select the appropriate frequency range for the tumor's size.

  6. The Analysis of Likert Scales Using State Multipoles: An Application of Quantum Methods to Behavioral Sciences Data

    ERIC Educational Resources Information Center

    Camparo, James; Camparo, Lorinda B.

    2013-01-01

    Though ubiquitous, Likert scaling's traditional mode of analysis is often unable to uncover all of the valid information in a data set. Here, the authors discuss a solution to this problem based on methodology developed by quantum physicists: the state multipole method. The authors demonstrate the relative ease and value of this method by…

  7. Analysis of optical properties of planar metamaterials by calculating multipole moments of their constituent meta-atoms

    SciTech Connect

    Pavlov, A A; Klimov, Vasilii V; Vladimorova, Yu V; Zadkov, Viktor N

    2013-05-31

    On the basis of calculations of multipole moments of meta-atoms forming a planar metamaterial, a new method is proposed for the quantitative determination of its optical and polarisation properties. The efficiency of the method is demonstrated by the example of a planar metamaterial consisting of H-shaped nanoparticles. (metamaterials)

  8. The Role of Higher CO-Multipole Moments in Understanding the Dynamics of Photodissociated Carbonmonoxide in Myoglobin

    PubMed Central

    Plattner, Nuria; Meuwly, Markus

    2008-01-01

    The influence of electrostatic multipole moments up to hexadecapole on the dynamics of photodissociated carbon monoxide (CO) in myoglobin is investigated. The CO electrostatic potential is expressed as an expansion into atomic multipole moments of increasing order up to octopole which are obtained from a distributed multipole analysis. Three models with increasingly accurate molecular multipoles (accurate quadrupole, octopole, and hexadecapole moments, respectively) are developed and used in molecular dynamics simulations. All models with a fluctuating quadrupole moment correctly describe the location of the B-state whereas the sign of the octopole moment differentiates between the Fe···CO and Fe···OC orientation. For the infrared spectrum of photodissociated CO, considerable differences between the three electrostatic models are found. The most detailed electrostatic model correctly reproduces the splitting, shift, and width of the CO spectrum in the B-state. From an analysis of the trajectories, the spectroscopic B1 and B2 states are assigned to the Fe···CO and Fe···OC substates, respectively. PMID:18178640

  9. The Analysis of Likert Scales Using State Multipoles: An Application of Quantum Methods to Behavioral Sciences Data

    ERIC Educational Resources Information Center

    Camparo, James; Camparo, Lorinda B.

    2013-01-01

    Though ubiquitous, Likert scaling's traditional mode of analysis is often unable to uncover all of the valid information in a data set. Here, the authors discuss a solution to this problem based on methodology developed by quantum physicists: the state multipole method. The authors demonstrate the relative ease and value of this method by…

  10. Fast Reactors

    NASA Astrophysics Data System (ADS)

    Esposito, S.; Pisanti, O.

    The following sections are included: * Elementary Considerations * The Integral Equation to the Neutron Distribution * The Critical Size for a Fast Reactor * Supercritical Reactors * Problems and Exercises

  11. Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods

    PubMed Central

    Cisneros, G. Andrés; Piquemal, Jean-Philip; Darden, Thomas A.

    2007-01-01

    The simulation of biological systems by means of current empirical force fields presents shortcomings due to their lack of accuracy, especially in the description of the nonbonded terms. We have previously introduced a force field based on density fitting termed the Gaussian electrostatic model-0 (GEM-0) J.-P. Piquemal et al. [J. Chem. Phys. 124, 104101 (2006)] that improves the description of the nonbonded interactions. GEM-0 relies on density fitting methodology to reproduce each contribution of the constrained space orbital variation (CSOV) energy decomposition scheme, by expanding the electronic density of the molecule in s-type Gaussian functions centered at specific sites. In the present contribution we extend the Coulomb and exchange components of the force field to auxiliary basis sets of arbitrary angular momentum. Since the basis functions with higher angular momentum have directionality, a reference molecular frame (local frame) formalism is employed for the rotation of the fitted expansion coefficients. In all cases the intermolecular interaction energies are calculated by means of Hermite Gaussian functions using the McMurchie-Davidson [J. Comput. Phys. 26, 218 (1978)] recursion to calculate all the required integrals. Furthermore, the use of Hermite Gaussian functions allows a point multipole decomposition determination at each expansion site. Additionally, the issue of computational speed is investigated by reciprocal space based formalisms which include the particle mesh Ewald (PME) and fast Fourier-Poisson (FFP) methods. Frozen-core (Coulomb and exchange-repulsion) intermolecular interaction results for ten stationary points on the water dimer potential-energy surface, as well as a one-dimensional surface scan for the canonical water dimer, formamide, stacked benzene, and benzene water dimers, are presented. All results show reasonable agreement with the corresponding CSOV calculated reference contributions, around 0.1 and 0.15 kcal/mol error for

  12. Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods

    NASA Astrophysics Data System (ADS)

    Cisneros, G. Andrés; Piquemal, Jean-Philip; Darden, Thomas A.

    2006-11-01

    The simulation of biological systems by means of current empirical force fields presents shortcomings due to their lack of accuracy, especially in the description of the nonbonded terms. We have previously introduced a force field based on density fitting termed the Gaussian electrostatic model-0 (GEM-0) J.-P. Piquemal et al. [J. Chem. Phys. 124, 104101 (2006)] that improves the description of the nonbonded interactions. GEM-0 relies on density fitting methodology to reproduce each contribution of the constrained space orbital variation (CSOV) energy decomposition scheme, by expanding the electronic density of the molecule in s-type Gaussian functions centered at specific sites. In the present contribution we extend the Coulomb and exchange components of the force field to auxiliary basis sets of arbitrary angular momentum. Since the basis functions with higher angular momentum have directionality, a reference molecular frame (local frame) formalism is employed for the rotation of the fitted expansion coefficients. In all cases the intermolecular interaction energies are calculated by means of Hermite Gaussian functions using the McMurchie-Davidson [J. Comput. Phys. 26, 218 (1978)] recursion to calculate all the required integrals. Furthermore, the use of Hermite Gaussian functions allows a point multipole decomposition determination at each expansion site. Additionally, the issue of computational speed is investigated by reciprocal space based formalisms which include the particle mesh Ewald (PME) and fast Fourier-Poisson (FFP) methods. Frozen-core (Coulomb and exchange-repulsion) intermolecular interaction results for ten stationary points on the water dimer potential-energy surface, as well as a one-dimensional surface scan for the canonical water dimer, formamide, stacked benzene, and benzene water dimers, are presented. All results show reasonable agreement with the corresponding CSOV calculated reference contributions, around 0.1 and 0.15kcal/mol error for

  13. Multipole expansion of circularly symmetric Bessel beams of arbitrary order for scattering calculations

    NASA Astrophysics Data System (ADS)

    Wang, Jia Jie; Wriedt, Thomas; Mädler, Lutz; Han, Yi Ping; Hartmann, Peter

    2017-03-01

    A rigorous, simple and efficient approach is derived in this paper for multipole expansion of a circularly symmetric Bessel beam. Different from the existing rigorous methods which are based on the plane wave spectrum of a Bessel beam, a straight-forward integral procedure is presented in a traditional way to obtain the analytical expressions of the expansion coefficients, also called beam shape coefficients (BSCs). The convergence and correctness of the BSCs are verified numerically in detail for both on-axis and off-axis cases. The results in this paper are useful in various analytical scattering theories, such as the generalized Lorenz-Mie theory and the Null-field method, when a Bessel beam is considered.

  14. Dispersion potential between three-bodies with arbitrary electric multipole polarizabilities: Molecular QED theory

    SciTech Connect

    Salam, A.

    2014-01-28

    Molecular quantum electrodynamics is used to obtain an expression for the retarded dispersion energy shift between three arbitrarily electrically polarizable atoms or molecules. A generalized Craig-Power Hamiltonian that depends quadratically on the electric displacement field is employed together with third-order diagrammatic perturbation theory. This approach simplifies the calculation relative to the use of the usual multipolar coupling Hamiltonian that is linear in the displacement field. Specific higher multipole non-additive contributions are then extracted. These include dipole-dipole-quadrupole, dipole-quadrupole-quadrupole, and dipole-dipole-octupole potentials valid for oriented and isotropic species with arbitrary separation distances between particles, extending recent work in which these energy shifts were given for equilateral triangle and collinear geometries. Near-zone limiting forms are found to agree with earlier works in which static inter-particle couplings were used.

  15. Multipole electrodynamic ion trap geometries for microparticle confinement under standard ambient temperature and pressure conditions

    SciTech Connect

    Mihalcea, Bogdan M. Vişan, Gina T.; Ganciu, Mihai; Giurgiu, Liviu C.; Stan, Cristina; Filinov, Vladimir; Lapitsky, Dmitry Deputatova, Lidiya; Syrovatka, Roman

    2016-03-21

    Trapping of microparticles and aerosols is of great interest for physics and chemistry. We report microparticle trapping in case of multipole linear Paul trap geometries, operating under standard ambient temperature and pressure conditions. An 8- and 12-electrode linear trap geometries have been designed and tested with an aim to achieve trapping for larger number of particles and to study microparticle dynamical stability in electrodynamic fields. We report emergence of planar and volume ordered structures of microparticles, depending on the a.c. trapping frequency and particle specific charge ratio. The electric potential within the trap is mapped using the electrolytic tank method. Particle dynamics is simulated using a stochastic Langevin equation. We emphasize extended regions of stable trapping with respect to quadrupole traps, as well as good agreement between experiment and numerical simulations.

  16. Exact formulas for multipole moments using Slater-type molecular orbitals

    NASA Technical Reports Server (NTRS)

    Jones, H. W.

    1986-01-01

    A triple infinite sum of formulas expressed as an expansion in Legendre polynomials is generated by use of computer algebra to represent the potential from the midpoint of two Slater-type orbitals; the charge density that determines the potential is given as the product of the two orbitals. An example using 1s orbitals shows that only a few terms are needed to obtain four-figure accuracy. Exact formulas are obtained for multipole moments by means of a careful study of expanded formulas, allowing an 'extrapolation to infinity'. This Loewdin alpha-function approach augmented by using a C matrix to characterize Slater-type orbitals can be readily generalized to all cases.

  17. Role of multipole moments in electric-field-induced order of dense molecular systems.

    PubMed

    Acebal, Pablo; Carretero, Luis; Blaya, Salvador

    2010-07-12

    A new model is developed to describe the orientational order of dense molecular systems under an applied external electric field as a function of the n-particle distribution functions of a system under no external perturbation. From an approximation of this expression, the effects of several variables on this orientational order, such as the microscopic properties of the oriented molecules (the molecular geometry and multipole moments) and the solvent or matrix properties, are studied. The theoretical predictions show that, for a correct description of the orientational order, quadrupole and octupole moments must be included, as they play an important role in the orientational order achieved, depending on the molecular geometry. Furthermore, to verify the validity of the model, theoretical predictions are compared with experimental results, and show a good concordance.

  18. Ultracold neutron accumulation in a superfluid-helium converter with magnetic multipole reflector

    NASA Astrophysics Data System (ADS)

    Zimmer, O.; Golub, R.

    2015-07-01

    We analyze the accumulation of ultracold neutrons (UCNs) in a superfluid-helium converter vessel surrounded by a magnetic multipole reflector. We solved the spin-dependent rate equation, employing formulas valid for adiabatic spin transport of trapped UCNs in mechanical equilibrium. Results for saturation UCN densities are obtained in dependence of order and strength of the multipolar field. The addition of magnetic storage to neutron optical potentials can increase the density and energy of the low-field-seeking UCNs produced and serves to mitigate the effects of wall losses on the source performance. It also can provide a highly polarized sample of UCNs without need to polarize the neutron beam incident on the converter. This work was performed in preparation of the UCN source project SuperSUN at the Institut Laue-Langevin.

  19. Computer-controlled, variable-frequency power supply for driving multipole ion guides

    NASA Astrophysics Data System (ADS)

    Robbins, Matthew D.; Yoon, Oh Kyu; Zuleta, Ignacio; Barbula, Griffin K.; Zare, Richard N.

    2008-03-01

    A high voltage, variable-frequency driver circuit for powering resonant multipole ion guides is presented. Two key features of this design are (1) the use of integrated circuits in the driver stage and (2) the use a stepper motor for tuning a large variable capacitor in the resonant stage. In the present configuration the available frequency range spans a factor of 2. The actual values of the minimum and maximum frequencies depend on the chosen inductor and the capacitance of the ion guide. Feedback allows for stabilized, computer-adjustable rf amplitudes over the range of 5-500V. The rf power supply was characterized over the range of 350-750kHz and evaluated by driving a quadrupole ion guide in an electrospray time-of-flight mass spectrometer.

  20. Conceptual design of a superconducting quadrupole with elliptical acceptance and tunable higher order multipoles.

    SciTech Connect

    Manikonda, S.; Nolen, J.; Berz, M.; Makino, K.; Physics; Michigan State Univ.

    2009-01-01

    For charged particle beams that are wider in the dispersive plane compared to the transverse plane it is cost efficient to utilize magnets that accept beams with elliptic cross section. In this paper we presents the conceptual design of a quadrupole magnet with elliptic cross section and with tunable higher order multipoles. The design consists of 18 superconducting race-track coils placed on two hollow concentric rhombic prism support structures. To compute the magnetic field for the proposed design a new method of calculating 2D and 3D fields for the air core magnets based on differential algebra (DA) techniques is developed. We will present the new method and discuss its implementation of new numerical tools based on this method in the code COSY Infinity.

  1. High frequency sound emission from moving point multipole sources embedded in arbitrary transversely sheared mean flows

    NASA Technical Reports Server (NTRS)

    Goldstein, M. E.

    1982-01-01

    Formulas are derived for the high frequency sound emission from moving point multipole sources embedded in an arbitrary unidirectional transversely sheared mean flow. The results are used to study the sound generated by non-axisymmetric turbulent jets. The effect of the asymmetry in both the mean flow and the source distribution is accounted for by a 'circumferential directivity factor', which is easily calculated from the solution of a second order ordinary differential equation in the general case and from an explicit formula when the mean flow is symmetric but the source location is not. This factor is used to assess the potential of employing asymmetric velocity profiles that redirect the sound upward to reduce the noise radiation below the flight path of a jet aircraft.

  2. Compensated Multi-Pole Mercury Trapped Ion Frequency Standard and Stability Evaluation of Systematic Effects

    NASA Astrophysics Data System (ADS)

    Burt, E. A.; Taghavi-Larigani, S.; Prestage, J. D.; Tjoelker, R. L.

    2009-04-01

    We have developed a compensated multi-pole Linear Ion Trap Standard (LITS) that eliminates nearly all frequency sensitivity to residual ion number variations. When operated with 199Hg+, this trapped ion clock has recently demonstrated extremely good stability over a 9-month period. The short-term stability has been measured at 5 × 10-14/τ1/2 and an upper limit on long-term fractional frequency deviations of < 2.7 × 10-17/day was measured in comparison to the laser-cooled primary standards and to the post-processed ultra-stable version of TAI known as TTBIPM using GPS carrier phase time transfer. We have also made a first measurement of the Hg+/Hg collision shift and place a limit of +3.8(7.2) × 10-8/Pa on the shift constant.

  3. A novel design of iron dominated superconducting multipole magnets with circular coils

    SciTech Connect

    Kashikhin, Vladimir; /Fermilab

    2009-10-01

    Linear accelerators based on superconducting magnet technology use a large number of relatively weak superconducting quadrupoles. In this case an iron dominated quadrupole is the most cost effective solution. The field quality in this magnet is defined by iron poles; the magnet air gap is minimal as are coil ampere-turns. Nevertheless, it has long racetrack type coils, which must be rigid and fixed by a mechanical structure to provide the needed mechanical stability. The novel concept of using circular superconducting coils in such a quadrupole type is described, with a discussion of quadrupole parameters, and results of 3D magnetic designs. Variants of short and long sectional quadrupoles and multipoles are presented.

  4. Higher-order multipole amplitude measurement in ψ'→γχc2

    NASA Astrophysics Data System (ADS)

    Ablikim, M.; Achasov, M. N.; Alberto, D.; An, F. F.; An, Q.; An, Z. H.; Bai, J. Z.; Baldini, R.; Ban, Y.; Becker, J.; Berger, N.; Bertani, M.; Bian, J. M.; Boger, E.; Bondarenko, O.; Boyko, I.; Briere, R. A.; Bytev, V.; Cai, X.; Calcaterra, A. C.; Cao, G. F.; Chang, J. F.; Chelkov, G.; Chen, G.; Chen, H. S.; Chen, J. C.; Chen, M. L.; Chen, S. J.; Chen, Y.; Chen, Y. B.; Cheng, H. P.; Chu, Y. P.; Cronin-Hennessy, D.; Dai, H. L.; Dai, J. P.; Dedovich, D.; Deng, Z. Y.; Denysenko, I.; Destefanis, M.; Ding, Y.; Dong, L. Y.; Dong, M. Y.; Du, S. X.; Fang, J.; Fang, S. S.; Feng, C. Q.; Fu, C. D.; Fu, J. L.; Gao, Y.; Geng, C.; Goetzen, K.; Gong, W. X.; Greco, M.; Gu, M. H.; Gu, Y. T.; Guan, Y. H.; Guo, A. Q.; Guo, L. B.; Guo, Y. P.; Han, Y. L.; Hao, X. Q.; Harris, F. A.; He, K. L.; He, M.; He, Z. Y.; Heng, Y. K.; Hou, Z. L.; Hu, H. M.; Hu, J. F.; Hu, T.; Huang, B.; Huang, G. M.; Huang, J. S.; Huang, X. T.; Huang, Y. P.; Hussain, T.; Ji, C. S.; Ji, Q.; Ji, X. B.; Ji, X. L.; Jia, L. K.; Jiang, L. L.; Jiang, X. S.; Jiao, J. B.; Jiao, Z.; Jin, D. P.; Jin, S.; Jing, F. F.; Kalantar-Nayestanaki, N.; Kavatsyuk, M.; Kuehn, W.; Lai, W.; Lange, J. S.; Leung, J. K. C.; Li, C. H.; Li, Cheng; Li, Cui; Li, D. M.; Li, F.; Li, G.; Li, H. B.; Li, J. C.; Li, K.; Li, Lei; Li, N. B.; Li, Q. J.; Li, S. L.; Li, W. D.; Li, W. G.; Li, X. L.; Li, X. N.; Li, X. Q.; Li, X. R.; Li, Z. B.; Liang, H.; Liang, Y. F.; Liang, Y. T.; Liao, X. T.; Liu, B. J.; Liu, C. L.; Liu, C. X.; Liu, C. Y.; Liu, F. H.; Liu, Fang; Liu, Feng; Liu, H.; Liu, H. B.; Liu, H. H.; Liu, H. M.; Liu, H. W.; Liu, J. P.; Liu, K.; Liu, K.; Liu, K. Y.; Liu, Q.; Liu, S. B.; Liu, X.; Liu, X. H.; Liu, Y. B.; Liu, Y. W.; Liu, Yong; Liu, Z. A.; Liu, Zhiqiang; Liu, Zhiqing; Loehner, H.; Lu, G. R.; Lu, H. J.; Lu, J. G.; Lu, Q. W.; Lu, X. R.; Lu, Y. P.; Luo, C. L.; Luo, M. X.; Luo, T.; Luo, X. L.; Lv, M.; Ma, C. L.; Ma, F. C.; Ma, H. L.; Ma, Q. M.; Ma, S.; Ma, T.; Ma, X.; Ma, X. Y.; Maggiora, M.; Malik, Q. A.; Mao, H.; Mao, Y. J.; Mao, Z. P.; Messchendorp, J. G.; Min, J.; Min, T. J.; Mitchell, R. E.; Mo, X. H.; Muchnoi, N. Yu.; Nefedov, Y.; Nikolaev, I. B.; Ning, Z.; Olsen, S. L.; Ouyang, Q.; Pacetti, S.; Park, J. W.; Pelizaeus, M.; Peters, K.; Ping, J. L.; Ping, R. G.; Poling, R.; Pun, C. S. J.; Qi, M.; Qian, S.; Qiao, C. F.; Qin, X. S.; Qiu, J. F.; Rashid, K. H.; Rong, G.; Ruan, X. D.; Sarantsev, A.; Schulze, J.; Shao, M.; Shen, C. P.; Shen, X. Y.; Sheng, H. Y.; Shepherd, M. R.; Song, X. Y.; Spataro, S.; Spruck, B.; Sun, D. H.; Sun, G. X.; Sun, J. F.; Sun, S. S.; Sun, X. D.; Sun, Y. J.; Sun, Y. Z.; Sun, Z. J.; Sun, Z. T.; Tang, C. J.; Tang, X.; Tian, H. L.; Toth, D.; Varner, G. S.; Wang, B.; Wang, B. Q.; Wang, K.; Wang, L. L.; Wang, L. S.; Wang, M.; Wang, P.; Wang, P. L.; Wang, Q.; Wang, Q. J.; Wang, S. G.; Wang, X. L.; Wang, Y. D.; Wang, Y. F.; Wang, Y. Q.; Wang, Z.; Wang, Z. G.; Wang, Z. Y.; Wei, D. H.; Wen, Q. G.; Wen, S. P.; Wiedner, U.; Wu, L. H.; Wu, N.; Wu, W.; Wu, Z.; Xiao, Z. J.; Xie, Y. G.; Xiu, Q. L.; Xu, G. F.; Xu, G. M.; Xu, H.; Xu, Q. J.; Xu, X. P.; Xu, Y.; Xu, Z. R.; Xu, Z. Z.; Xue, Z.; Yan, L.; Yan, W. B.; Yan, Y. H.; Yang, H. X.; Yang, T.; Yang, Y.; Yang, Y. X.; Ye, H.; Ye, M.; Ye, M. H.; Yu, B. X.; Yu, C. X.; Yu, S. P.; Yuan, C. Z.; Yuan, W. L.; Yuan, Y.; Zafar, A. A.; Zallo, A.; Zeng, Y.; Zhang, B. X.; Zhang, B. Y.; Zhang, C.; Zhang, C. C.; Zhang, D. H.; Zhang, H. H.; Zhang, H. Y.; Zhang, J.; Zhang, J. Q.; Zhang, J. W.; Zhang, J. Y.; Zhang, J. Z.; Zhang, L.; Zhang, S. H.; Zhang, T. R.; Zhang, X. J.; Zhang, X. Y.; Zhang, Y.; Zhang, Y. H.; Zhang, Y. S.; Zhang, Z. P.; Zhang, Z. Y.; Zhao, G.; Zhao, H. S.; Zhao, Jiawei; Zhao, Jingwei; Zhao, Lei; Zhao, Ling; Zhao, M. G.; Zhao, Q.; Zhao, S. J.; Zhao, T. C.; Zhao, X. H.; Zhao, Y. B.; Zhao, Z. G.; Zhao, Z. L.; Zhemchugov, A.; Zheng, B.; Zheng, J. P.; Zheng, Y. H.; Zheng, Z. P.; Zhong, B.; Zhong, J.; Zhong, L.; Zhou, L.; Zhou, X. K.; Zhou, X. R.; Zhu, C.; Zhu, K.; Zhu, K. J.; Zhu, S. H.; Zhu, X. L.; Zhu, X. W.; Zhu, Y. S.; Zhu, Z. A.; Zhuang, J.; Zou, B. S.; Zou, J. H.; Zuo, J. X.

    2011-11-01

    Using 106×106 ψ' events collected with the BESIII detector at the BEPCII storage ring, the higher-order multipole amplitudes in the radiative transition ψ'→γχc2→γπ+π-/γK+K- are measured. A fit to the χc2 production and decay angular distributions yields M2=0.046±0.010±0.013 and E3=0.015±0.008±0.018, where the first errors are statistical and the second systematic. Here M2 denotes the normalized magnetic quadrupole amplitude and E3 the normalized electric octupole amplitude. This measurement shows evidence for the existence of the M2 signal with 4.4σ statistical significance and is consistent with the charm quark having no anomalous magnetic moment.

  5. Multipole electrodynamic ion trap geometries for microparticle confinement under standard ambient temperature and pressure conditions

    NASA Astrophysics Data System (ADS)

    Mihalcea, Bogdan M.; Giurgiu, Liviu C.; Stan, Cristina; Vişan, Gina T.; Ganciu, Mihai; Filinov, Vladimir; Lapitsky, Dmitry; Deputatova, Lidiya; Syrovatka, Roman

    2016-03-01

    Trapping of microparticles and aerosols is of great interest for physics and chemistry. We report microparticle trapping in case of multipole linear Paul trap geometries, operating under standard ambient temperature and pressure conditions. An 8- and 12-electrode linear trap geometries have been designed and tested with an aim to achieve trapping for larger number of particles and to study microparticle dynamical stability in electrodynamic fields. We report emergence of planar and volume ordered structures of microparticles, depending on the a.c. trapping frequency and particle specific charge ratio. The electric potential within the trap is mapped using the electrolytic tank method. Particle dynamics is simulated using a stochastic Langevin equation. We emphasize extended regions of stable trapping with respect to quadrupole traps, as well as good agreement between experiment and numerical simulations.

  6. High-multipole excitations of atoms by twisted photons near phase singularity (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Afanasev, Andrei; Carlson, Carl E.; Mukherjee, Asmita

    2016-09-01

    We calculate transition amplitudes and cross sections for excitation of hydrogen-like atoms by the twisted photon states, or photon states with more than one unit of angular momentum projection along the direction of propagation. If the target atom is located at distances of the order of atomic size near the vortex center, the transitions rates into l_f>1 states become comparable with the rates for standard electric dipole transitions. It is shown that when the transition rates are normalized to the local photon flux, the resulting cross sections for l_f>1 are singular near the optical vortex center, i.e., high-multipole excitations take place in the region of zero field intensity near phase singularity. Relation to the "quantum core" concept introduced by Berry and Dennis is discussed.

  7. Multipole-field measurements by sampling oblong apertures of accelerator magnets

    NASA Astrophysics Data System (ADS)

    Köster, Oliver; Russenschuck, Stephan; Boine-Frankenheim, Oliver

    2017-05-01

    The rotating search coil is a commonly used tool to measure magnetic fields of accelerator magnets. The coil intercepts the magnetic flux at a radius given by the dimensions of the measurement shaft that comprises a set of search coils for the analog bucking of the main signal from the dipole field component. For magnets of a rectangular aperture with large aspect ratio (> 3 : 1) the cylindrical domain covers only a portion of the magnet bore. As the field representation is dominated by measurement errors outside that cylindrical domain, a sampling technique is required. The method presented in this paper trades the precision in the measurements against the precision in the shaft positioning and arrives at a multipole representation that covers the entire bore of the magnet.

  8. Oxidation of gallium arsenide in a plasma multipole device. Study of the MOS structures obtained

    NASA Technical Reports Server (NTRS)

    Gourrier, S.; Mircea, A.; Simondet, F.

    1980-01-01

    The oxygen plasma oxidation of GaAs was studied in order to obtain extremely high frequency responses with MOS devices. In the multipole system a homogeneous oxygen plasma of high density can easily be obtained in a large volume. This system is thus convenient for the study of plasma oxidation of GaAs. The electrical properties of the MOS diodes obtained in this way are controlled by interface states, located mostly in the upper half of the band gap where densities in the 10 to the 13th power/(sq cm) (eV) range can be estimated. Despite these interface states the possibility of fabricating MOSFET transistors working mostly in the depletion mode for a higher frequency cut-off still exists.

  9. Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

    NASA Technical Reports Server (NTRS)

    Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

    1992-01-01

    The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.

  10. Dispersion potential between three-bodies with arbitrary electric multipole polarizabilities: molecular QED theory.

    PubMed

    Salam, A

    2014-01-28

    Molecular quantum electrodynamics is used to obtain an expression for the retarded dispersion energy shift between three arbitrarily electrically polarizable atoms or molecules. A generalized Craig-Power Hamiltonian that depends quadratically on the electric displacement field is employed together with third-order diagrammatic perturbation theory. This approach simplifies the calculation relative to the use of the usual multipolar coupling Hamiltonian that is linear in the displacement field. Specific higher multipole non-additive contributions are then extracted. These include dipole-dipole-quadrupole, dipole-quadrupole-quadrupole, and dipole-dipole-octupole potentials valid for oriented and isotropic species with arbitrary separation distances between particles, extending recent work in which these energy shifts were given for equilateral triangle and collinear geometries. Near-zone limiting forms are found to agree with earlier works in which static inter-particle couplings were used.

  11. Exact formulas for multipole moments using Slater-type molecular orbitals

    NASA Technical Reports Server (NTRS)

    Jones, H. W.

    1986-01-01

    A triple infinite sum of formulas expressed as an expansion in Legendre polynomials is generated by use of computer algebra to represent the potential from the midpoint of two Slater-type orbitals; the charge density that determines the potential is given as the product of the two orbitals. An example using 1s orbitals shows that only a few terms are needed to obtain four-figure accuracy. Exact formulas are obtained for multipole moments by means of a careful study of expanded formulas, allowing an 'extrapolation to infinity'. This Loewdin alpha-function approach augmented by using a C matrix to characterize Slater-type orbitals can be readily generalized to all cases.

  12. Effect of higher-order multipole moments on the Stark line shape

    NASA Astrophysics Data System (ADS)

    Gomez, T. A.; Nagayama, T.; Kilcrease, D. P.; Montgomery, M. H.; Winget, D. E.

    2016-08-01

    Spectral line shapes are sensitive to plasma conditions and are often used to diagnose electron density of laboratory plasmas as well as astrophysical plasmas. Stark line-shape models take into account the perturbation of the radiator's energy structure due to the Coulomb interaction with the surrounding charged particles. Solving this Coulomb interaction is challenging and is commonly approximated via a multipole expansion. However, most models include only up to the second term of the expansion (the dipole term). While there have been studies on the higher-order terms due to one of the species (i.e., either ions or electrons), there is no model that includes the terms beyond dipole from both species. Here, we investigate the importance of the higher-order multipole terms from both species on the Hβ line shape. First, we find that it is important to include higher-order terms consistently from both ions and electrons to reproduce measured line-shape asymmetry. Next, we find that the line shape calculated with the dipole-only approximation becomes inaccurate as density increases. It is necessary to include up to the third (quadrupole) term to compute the line shape accurately within 2%. Since most existing models include only up to the dipole terms, the densities inferred with such models are in question. We find that the model without the quadrupole term slightly underestimates the density, and the discrepancy becomes as large as 12% at high densities. While the case of study is limited to Hβ, we expect similar impact on other lines.

  13. The Effect of Fiber Collisions on the Galaxy Power Spectrum Multipoles

    NASA Astrophysics Data System (ADS)

    Hahn, ChangHoon; Scoccimarro, Roman; Blanton, Michael R.; Tinker, Jeremy L.; Rodríguez-Torres, Sergio

    2017-01-01

    Fiber-fed multi-object spectroscopic surveys, with their ability to collect an unprecedented number of redshifts, currently dominate large-scale structure studies. However, physical constraints limit these surveys from successfully collecting redshifts from galaxies too close to each other on the focal plane. This ultimately leads to significant systematic effects on galaxy clustering measurements. Using simulated mock catalogs, we demonstrate that fiber collisions have a significant impact on the power spectrum, P(k), monopole and quadrupole that exceeds sample variance at scales smaller than k ˜ 0.1 h/Mpc. We present two methods to account for fiber collisions in the power spectrum. The first, statistically reconstructs the clustering of fiber collided galaxy pairs by modeling the distribution of the line-of-sight displacements between them. It also properly accounts for fiber collisions in the shot-noise correction term of the P(k) estimator. Using this method, we recover the true P(k) monopole of the mock catalogs with residuals of <0.5% at k = 0.3 h/Mpc and <4% at k = 0.83 h/Mpc - a significant improvement over existing correction methods. The quadrupole, however, does not improve significantly. The second method models the effect of fiber collisions on the power spectrum as a convolution with a configuration space top-hat function that depends on the physical scale of fiber collisions. It directly computes theoretical predictions of the fiber-collided P(k) multipoles and reduces the influence of smaller scales to a set of nuisance parameters. Using this method, we reliably model the effect of fiber collisions on the monopole and quadrupole down to the scale limits of theoretical predictions. The methods we present in this paper will allow us to robustly analyze galaxy power spectrum multipole measurements to much smaller scales than previously possible.

  14. The Effect of Fiber Collisions on the Galaxy Power Spectrum Multipoles

    NASA Astrophysics Data System (ADS)

    Hahn, ChangHoon; Scoccimarro, Roman; Blanton, Michael R.; Tinker, Jeremy L.; Rodríguez-Torres, Sergio A.

    2017-05-01

    Fibre-fed multi-object spectroscopic surveys, with their ability to collect an unprecedented number of redshifts, currently dominate large-scale structure studies. However, physical constraints limit these surveys from successfully collecting redshifts from galaxies too close to each other on the focal plane. This ultimately leads to significant systematic effects on galaxy clustering measurements. Using simulated mock catalogues, we demonstrate that fibre collisions have a significant impact on the power spectrum, P(k), monopole and quadrupole that exceeds sample variance at scales smaller than k ˜ 0.1 h Mpc-1. We present two methods to account for fibre collisions in the power spectrum. The first, statistically reconstructs the clustering of fibre-collided galaxy pairs by modelling the distribution of the line-of-sight displacements between them. It also properly accounts for fibre collisions in the shot-noise correction term of the P(k) estimator. Using this method, we recover the true P(k) monopole of the mock catalogues with residuals of <0.5 per cent at k = 0.3 h Mpc-1 and <4 per cent at k = 0.83 h Mpc-1 - a significant improvement over existing correction methods. The quadrupole, however, does not improve significantly. The second method models the effect of fibre collisions on the power spectrum as a convolution with a configuration space top-hat function that depends on the physical scale of fibre collisions. It directly computes theoretical predictions of the fibre-collided P(k) multipoles and reduces the influence of smaller scales to a set of nuisance parameters. Using this method, we reliably model the effect of fibre collisions on the monopole and quadrupole down to the scale limits of theoretical predictions. The methods we present in this paper will allow us to robustly analyse galaxy power spectrum multipole measurements to much smaller scales than previously possible.

  15. Exchange splitting of the interaction energy and the multipole expansion of the wave function

    SciTech Connect

    Gniewek, Piotr Jeziorski, Bogumił

    2015-10-21

    The exchange splitting J of the interaction energy of the hydrogen atom with a proton is calculated using the conventional surface-integral formula J{sub surf}[Φ], the volume-integral formula of the symmetry-adapted perturbation theory J{sub SAPT}[Φ], and a variational volume-integral formula J{sub var}[Φ]. The calculations are based on the multipole expansion of the wave function Φ, which is divergent for any internuclear distance R. Nevertheless, the resulting approximations to the leading coefficient j{sub 0} in the large-R asymptotic series J(R) = 2e{sup −R−1}R(j{sub 0} + j{sub 1}R{sup −1} + j{sub 2}R{sup −2} + ⋯) converge with the rate corresponding to the convergence radii equal to 4, 2, and 1 when the J{sub var}[Φ], J{sub surf}[Φ], and J{sub SAPT}[Φ] formulas are used, respectively. Additionally, we observe that also the higher j{sub k} coefficients are predicted correctly when the multipole expansion is used in the J{sub var}[Φ] and J{sub surf}[Φ] formulas. The symmetry adapted perturbation theory formula J{sub SAPT}[Φ] predicts correctly only the first two coefficients, j{sub 0} and j{sub 1}, gives a wrong value of j{sub 2}, and diverges for higher j{sub n}. Since the variational volume-integral formula can be easily generalized to many-electron systems and evaluated with standard basis-set techniques of quantum chemistry, it provides an alternative for the determination of the exchange splitting and the exchange contribution of the interaction potential in general.

  16. Mapping the Drude polarizable force field onto a multipole and induced dipole model

    NASA Astrophysics Data System (ADS)

    Huang, Jing; Simmonett, Andrew C.; Pickard, Frank C.; MacKerell, Alexander D.; Brooks, Bernard R.

    2017-10-01

    The induced dipole and the classical Drude oscillator represent two major approaches for the explicit inclusion of electronic polarizability into force field-based molecular modeling and simulations. In this work, we explore the equivalency of these two models by comparing condensed phase properties computed using the Drude force field and a multipole and induced dipole (MPID) model. Presented is an approach to map the electrostatic model optimized in the context of the Drude force field onto the MPID model. Condensed phase simulations on water and 15 small model compounds show that without any reparametrization, the MPID model yields properties similar to the Drude force field with both models yielding satisfactory reproduction of a range of experimental values and quantum mechanical data. Our results illustrate that the Drude oscillator model and the point induced dipole model are different representations of essentially the same physical model. However, results indicate the presence of small differences between the use of atomic multipoles and off-center charge sites. Additionally, results on the use of dispersion particle mesh Ewald further support its utility for treating long-range Lennard Jones dispersion contributions in the context of polarizable force fields. The main motivation in demonstrating the transferability of parameters between the Drude and MPID models is that the more than 15 years of development of the Drude polarizable force field can now be used with MPID formalism without the need for dual-thermostat integrators nor self-consistent iterations. This opens up a wide range of new methodological opportunities for polarizable models.

  17. A compensated multi-pole linear ion trap mercury frequency standard for ultra-stable timekeeping.

    PubMed

    Burt, Eric A; Diener, William A; Tjoelker, Robert L

    2008-12-01

    The multi-pole linear ion trap frequency standard (LITS) being developed at the Jet Propulsion Laboratory (JPL) has demonstrated excellent short- and long-term stability. The technology has now demonstrated long-term field operation providing a new capability for timekeeping standards. Recently implemented enhancements have resulted in a record line Q of 5 x 10(12) for a room temperature microwave atomic transition and a short-term fractional frequency stability of 5 x 10(-14)/tau(1/2). A scheme for compensating the second order Doppler shift has led to a reduction of the combined sensitivity to the primary LITS systematic effects below 5 x 10(-17) fractional frequency. Initial comparisons to JPL's cesium fountain clock show a systematic floor of less than 2 x 10(-16). The compensated multi-pole LITS at JPL was operated continuously and unattended for a 9-mo period from October 2006 to July 2007. During that time it was used as the frequency reference for the JPL geodetic receiver known as JPLT, enabling comparisons to any clock used as a reference for an International GNSS Service (IGS) site. Comparisons with the laser-cooled primary frequency standards that reported to the Bureau International des Poids et Mesures (BIPM) over this period show a frequency deviation less than 2.7 x 10(-17)/day. In the capacity of a stand-alone ultra-stable flywheel, such a standard could be invaluable for long-term timekeeping applications in metrology labs while its methodology and robustness make it ideal for space applications as well.

  18. Pseudorange Measurement Method Based on AIS Signals

    PubMed Central

    Zhang, Jingbo; Zhang, Shufang; Wang, Jinpeng

    2017-01-01

    In order to use the existing automatic identification system (AIS) to provide additional navigation and positioning services, a complete pseudorange measurements solution is presented in this paper. Through the mathematical analysis of the AIS signal, the bit-0-phases in the digital sequences were determined as the timestamps. Monte Carlo simulation was carried out to compare the accuracy of the zero-crossing and differential peak, which are two timestamp detection methods in the additive white Gaussian noise (AWGN) channel. Considering the low-speed and low-dynamic motion characteristics of ships, an optimal estimation method based on the minimum mean square error is proposed to improve detection accuracy. Furthermore, the α difference filter algorithm was used to achieve the fusion of the optimal estimation results of the two detection methods. The results show that the algorithm can greatly improve the accuracy of pseudorange estimation under low signal-to-noise ratio (SNR) conditions. In order to verify the effectiveness of the scheme, prototypes containing the measurement scheme were developed and field tests in Xinghai Bay of Dalian (China) were performed. The test results show that the pseudorange measurement accuracy was better than 28 m (σ) without any modification of the existing AIS system. PMID:28531153

  19. Exact calculation of the angular momentum loss, recoil force, and radiation intensity for an arbitrary source in terms of electric, magnetic, and toroid multipoles.

    PubMed

    Radescu, E E; Vaman, G

    2002-04-01

    An exact calculation of the radiation intensity, angular momentum loss, and the recoil force for the most general type of source, characterized by electric, magnetic, and toroid multipole moments and radii of any multipolarity and an arbitrary time dependence, is presented. The results are expressed in terms of time derivatives of the multipole moments and mean radii of the corresponding distributions. Although quite cumbersome, the formulas found by us represent exact results in the correct multipole analysis of configurations of charges and currents that contain toroidal sources. So the longstanding problem in classical electrodynamics of relating the radiation properties of a system to quantities completely describing its internal electromagnetic structure is thereby exactly solved. By particularizations to the first multipole contributions, corrections to the familiar formulas from books are found, mostly on account of the toroid moments and their interference with the usual electric and magnetic ones.

  20. Linear absorption and two-dimensional infrared spectra of N-methylacetamide in chloroform revisited: polarizability and multipole effects.

    PubMed

    Jansen, Thomas L C

    2014-07-17

    The effect of solvent polarizability and multipole effects on the amide I vibrational spectra of a peptide unit is investigated. Four molecular dynamics force fields of increasing complexity for the solvent are used to model both the linear absorption and two-dimensional infrared spectra. It is observed that, at least in chloroform solution, the predicted solvent shift is considerably improved when accounting for the polarizabiltiy and multipole effects. The latter are typically connected with halogen bonding. Significant deviations are still observed for more sensitive line shape parameters such as the spectral width and line skewness. However, the findings demonstrate that previously observed deviations have an origin in the force field treatment rather than in the electrostatic mapping procedure frequently employed to simulate linear absorption and two-dimensional infrared spectroscopy.

  1. An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

    NASA Astrophysics Data System (ADS)

    Simmonett, Andrew C.; Pickard, Frank C.; Schaefer, Henry F.; Brooks, Bernard R.

    2014-05-01

    Next-generation molecular force fields deliver accurate descriptions of non-covalent interactions by employing more elaborate functional forms than their predecessors. Much work has been dedicated to improving the description of the electrostatic potential (ESP) generated by these force fields. A common approach to improving the ESP is by augmenting the point charges on each center with higher-order multipole moments. The resulting anisotropy greatly improves the directionality of the non-covalent bonding, with a concomitant increase in computational cost. In this work, we develop an efficient strategy for enumerating multipole interactions, by casting an efficient spherical harmonic based approach within a particle mesh Ewald (PME) framework. Although the derivation involves lengthy algebra, the final expressions are relatively compact, yielding an approach that can efficiently handle both finite and periodic systems without imposing any approximations beyond PME. Forces and torques are readily obtained, making our method well suited to modern molecular dynamics simulations.

  2. Multipole amplitudes in parity-changing one-photon transitions of charmonium

    SciTech Connect

    Sebastian, K.J. ); Grotch, H. ); Ridener, F.L. Jr. )

    1992-05-01

    We calculate the normalized helicity and multipole amplitudes in the one-photon transitions {psi}{prime}{prime}{r arrow}{chi}{sub {ital J}}+{gamma}, {psi}{prime}{r arrow}{chi}{sub {ital J}}+{gamma}, and {chi}{sub {ital J}}{r arrow}{psi}+{gamma} in any potential model. In the {chi}{sub 2}{r arrow}{psi}+{gamma} and {chi}{sub 1}{r arrow}{psi}+{gamma} decays the normalized {ital M}2 amplitude is independent of the potential to order {ital k}/{ital m} (where {ital k} is the photon energy and {ital m} the {ital c}-quark mass) so long as {psi} has no {ital D}-state mixing and {chi}{sub {ital J}} has no {ital F}-state mixing. They are a multiple of {ital k}/{ital m} and can be quite appreciable. Also the {ital E}3 amplitude in {chi}{sub 2}{r arrow}{psi}+{gamma} is zero with the same approximations. The same statement can be made about the {psi}{prime}{prime}{r arrow}{chi}{sub {ital J}}+{gamma} and {psi}{prime}{r arrow}{chi}{sub {ital J}}+{gamma} decays, so long as {psi}{prime} has no {ital D}-state mixing or {psi}{prime}{prime} has no {ital S}-state mixing. But if {psi}{prime} has a significant {ital D}-state mixing or {psi}{prime}{prime} has an {ital S}-state mixing, which is quite probable, the result will be a function of certain overlap integrals which may depend on the potential. The {ital M}2 amplitude depends sensitively on any possible anomalous magnetic moment of the {ital c} quark. We also calculate the numerical values of the multipole amplitudes in {psi}{prime}{r arrow}{chi}{sub {ital J}}+{gamma}, {psi}{prime}{prime}{r arrow}{chi}{sub {ital J}}+{gamma}, and {chi}{sub {ital J}}{r arrow}{psi}+{gamma} ({ital J}=1,2) in two different potential models.

  3. Use of the ( e , e prime n ) reaction to study the giant multipole resonances in sup 116 Sn

    SciTech Connect

    Miskimen, R.A.; Ammons, E.A.; Arruda-Neto, J.D.T.; Bolme, G.O.; Cardman, L.S.; Cole, P.L.; Deininger, J.R.; Dolfini, S.M.; Linzey, A.J.; Mandeville, J.B.; Miller, B.L.; Mueller, P.E.; Papanicolas, C.N.; Serdarevic, A.; Williamson, S.E. )

    1991-04-01

    The giant multipole resonances in {sup 116}Sn have been studied using the ({ital e},{ital e}{prime}{ital n}) reaction. Data were taken at effective momentum transfers of 0.37, 0.45, and 0.55 fm{sup {minus}1} and a multipole analysis of the data was performed. The inferred multipole strength functions identify the {ital E}2 and {ital E}0 resonances as distinct peaks at 12.2 and 17.9 MeV, respectively. The energy-weighted sum-rule strengths for the {ital E}2 and {ital E}0 resonances, obtained using a Lorentzian fit to the data, are 34{plus minus}13% and 93{plus minus}37%. When compared with results from alpha scattering and pion scattering the sum-rule strengths exhibit approximate agreement, but the {ital E}0 strength identified in this measurement lies at higher excitation energy, consistent with the trend observed in heavier nuclei. The ({ital e},{ital e}{prime}{ital n}) data are compared with a continuum random phase approximation (RPA) calculation of the {ital E}2 and {ital E}0 strengths, and with an open-shell RPA calculation of the {ital E}2 strength. Both calculations disagree with the data in the region of the {ital E}2 resonance.

  4. Unbiased QM/MM approach using accurate multipoles from a linear scaling DFT calculation with a systematic basis set

    NASA Astrophysics Data System (ADS)

    Mohr, Stephan; Genovese, Luigi; Ratcliff, Laura; Masella, Michel

    The quantum mechanics/molecular mechanis (QM/MM) method is a popular approach that allows to perform atomistic simulations using different levels of accuracy. Since only the essential part of the simulation domain is treated using a highly precise (but also expensive) QM method, whereas the remaining parts are handled using a less accurate level of theory, this approach allows to considerably extend the total system size that can be simulated without a notable loss of accuracy. In order to couple the QM and MM regions we use an approximation of the electrostatic potential based on a multipole expansion. The multipoles of the QM region are determined based on the results of a linear scaling Density Functional Theory (DFT) calculation using a set of adaptive, localized basis functions, as implemented within the BigDFT software package. As this determination comes at virtually no extra cost compared to the QM calculation, the coupling between QM and MM region can be done very efficiently. In this presentation I will demonstrate the accuracy of both the linear scaling DFT approach itself as well as of the approximation of the electrostatic potential based on the multipole expansion, and show some first QM/MM applications using the aforementioned approach.

  5. TMFF-A Two-Bead Multipole Force Field for Coarse-Grained Molecular Dynamics Simulation of Protein.

    PubMed

    Li, Min; Liu, Fengjiao; Zhang, John Z H

    2016-12-13

    Coarse-grained (CG) models are desirable for studying large and complex biological systems. In this paper, we propose a new two-bead multipole force field (TMFF) in which electric multipoles up to the quadrupole are included in the CG force field. The inclusion of electric multipoles in the proposed CG force field enables a more realistic description of the anisotropic electrostatic interactions in the protein system and, thus, provides an improvement over the standard isotropic two-bead CG models. In order to test the accuracy of the new CG force field model, extensive molecular dynamics simulations were carried out for a series of benchmark protein systems. These simulation studies showed that the TMFF model can realistically reproduce the structural and dynamical properties of proteins, as demonstrated by the close agreement of the CG results with those from the corresponding all-atom simulations in terms of root-mean-square deviations (RMSDs) and root-mean-square fluctuations (RMSFs) of the protein backbones. The current two-bead model is highly coarse-grained and is 50-fold more efficient than all-atom method in MD simulation of proteins in explicit water.

  6. Fast valve

    SciTech Connect

    Van Dyke, William J.

    1992-01-01

    A fast valve is disclosed that can close on the order of 7 milliseconds. It is closed by the force of a compressed air spring with the moving parts of the valve designed to be of very light weight and the valve gate being of wedge shaped with O-ring sealed faces to provide sealing contact without metal to metal contact. The combination of the O-ring seal and an air cushion create a soft final movement of the valve closure to prevent the fast air acting valve from having a harsh closing.

  7. Fast valve

    DOEpatents

    Van Dyke, W.J.

    1992-04-07

    A fast valve is disclosed that can close on the order of 7 milliseconds. It is closed by the force of a compressed air spring with the moving parts of the valve designed to be of very light weight and the valve gate being of wedge shaped with O-ring sealed faces to provide sealing contact without metal to metal contact. The combination of the O-ring seal and an air cushion create a soft final movement of the valve closure to prevent the fast air acting valve from having a harsh closing. 4 figs.

  8. A fast moving object detection method based on 2D laser scanner and infrared camera

    NASA Astrophysics Data System (ADS)

    Zeng, Lina; Ding, Meng; Zhang, Tianci; Sun, Zejun

    2015-10-01

    Moving object detection is a major research direction of video surveillance systems. This paper proposes a novel approach for moving object detection by fusing information from the laser scanner and infrared camera. First, in accordance with the feature of laser scanner data, we apply robust principal component analysis (RPCA) to studying moving object detection. Then the depth and angle information of moving objects is mapped to the infrared image pixels so as to obtain the regions of interest (ROI). Finally, moving objects can be recognized by making investigation of the ROI. Experimental results show that this method has good real-time performance and accuracy.

  9. Fast and secure encryption-decryption method based on chaotic dynamics

    DOEpatents

    Protopopescu, Vladimir A.; Santoro, Robert T.; Tolliver, Johnny S.

    1995-01-01

    A method and system for the secure encryption of information. The method comprises the steps of dividing a message of length L into its character components; generating m chaotic iterates from m independent chaotic maps; producing an "initial" value based upon the m chaotic iterates; transforming the "initial" value to create a pseudo-random integer; repeating the steps of generating, producing and transforming until a pseudo-random integer sequence of length L is created; and encrypting the message as ciphertext based upon the pseudo random integer sequence. A system for accomplishing the invention is also provided.

  10. A New Method Based on Graphics Processing Units for Fast Near-Infrared Optical Tomography.

    PubMed

    Jiang, Jingjing; Ahnen, Linda; Kalyanov, Alexander; Lindner, Scott; Wolf, Martin; Majos, Salvador Sanchez

    2017-01-01

    The accuracy of images obtained by Diffuse Optical Tomography (DOT) could be substantially increased by the newly developed time resolved (TR) cameras. These devices result in unprecedented data volumes, which present a challenge to conventional image reconstruction techniques. In addition, many clinical applications require taking photons in air regions like the trachea into account, where the diffusion model fails. Image reconstruction techniques based on photon tracking are mandatory in those cases but have not been implemented so far due to computing demands. We aimed at designing an inversion algorithm which could be implemented on commercial graphics processing units (GPUs) by making use of information obtained with other imaging modalities. The method requires a segmented volume and an approximately uniform value for the reduced scattering coefficient in the volume under study. The complex photon path is reduced to a small number of partial path lengths within each segment resulting in drastically reduced memory usage and computation time. Our approach takes advantage of wavelength normalized data which renders it robust against instrumental biases and skin irregularities which is critical for realistic clinical applications. The accuracy of this method has been assessed with both simulated and experimental inhomogeneous phantoms showing good agreement with target values. The simulation study analyzed a phantom containing a tumor next to an air region. For the experimental test, a segmented cuboid phantom was illuminated by a supercontinuum laser and data were gathered by a state of the art TR camera. Reconstructions were obtained on a GPU-installed computer in less than 2 h. To our knowledge, it is the first time Monte Carlo methods have been successfully used for DOT based on TR cameras. This opens the door to applications such as accurate measurements of oxygenation in neck tumors where the presence of air regions is a problem for conventional approaches.

  11. Hardware design and implementation of fast DOA estimation method based on multicore DSP

    NASA Astrophysics Data System (ADS)

    Guo, Rui; Zhao, Yingxiao; Zhang, Yue; Lin, Qianqiang; Chen, Zengping

    2016-10-01

    In this paper, we present a high-speed real-time signal processing hardware platform based on multicore digital signal processor (DSP). The real-time signal processing platform shows several excellent characteristics including high performance computing, low power consumption, large-capacity data storage and high speed data transmission, which make it able to meet the constraint of real-time direction of arrival (DOA) estimation. To reduce the high computational complexity of DOA estimation algorithm, a novel real-valued MUSIC estimator is used. The algorithm is decomposed into several independent steps and the time consumption of each step is counted. Based on the statistics of the time consumption, we present a new parallel processing strategy to distribute the task of DOA estimation to different cores of the real-time signal processing hardware platform. Experimental results demonstrate that the high processing capability of the signal processing platform meets the constraint of real-time direction of arrival (DOA) estimation.

  12. A fast and robust iris localization method based on texture segmentation

    NASA Astrophysics Data System (ADS)

    Cui, Jiali; Wang, Yunhong; Tan, Tieniu; Ma, Li; Sun, Zhenan

    2004-08-01

    With the development of the current networked society, personal identification based on biometrics has received more and more attention. Iris recognition has a satisfying performance due to its high reliability and non-invasion. In an iris recognition system, preprocessing, especially iris localization plays a very important role. The speed and performance of an iris recognition system is crucial and it is limited by the results of iris localization to a great extent. Iris localization includes finding the iris boundaries (inner and outer) and the eyelids (lower and upper). In this paper, we propose an iris localization algorithm based on texture segmentation. First, we use the information of low frequency of wavelet transform of the iris image for pupil segmentation and localize the iris with a differential integral operator. Then the upper eyelid edge is detected after eyelash is segmented. Finally, the lower eyelid is localized using parabolic curve fitting based on gray value segmentation. Extensive experimental results show that the algorithm has satisfying performance and good robustness.

  13. Information Content of the Angular Multipoles of Redshift-Space Galaxy Bispectrum

    NASA Astrophysics Data System (ADS)

    Gagrani, Praful; Samushia, Lado

    2017-01-01

    The redshift-space bispectrum (three point statistics) of galaxies depends on the expansion rate, the growth rate, and geometry of the Universe, and hence can be used to measure key cosmological parameters. In a homogeneous Universe the bispectrum is a function of five variables and unlike its two point statistics counterpart - the power spectrum, which is a function of only two variables - is difficult to analyse unless the information is somehow reduced. The most commonly considered reduction schemes rely on computing angular integrals over possible orientations of the bispectrum triangle, thus reducing it to sets of function of only three variables describing the triangle shape. We use Fisher information formalism to study the information loss associated with this angular integration. Without any reduction, the bispectrum alone can deliver constraints on the growth rate parameter f that are better by a factor of 2.5 compared to the power spectrum, for a sample of luminous red galaxies expected from near future galaxy surveys at a redshift of z ˜ 0.65 if we consider all the wavenumbers up to k ≤ 0.2 h/Mpc. At lower redshifts the improvement could be up to a factor of 3. We find that most of the information is in the azimuthal averages of the first three even multipoles. This suggests that the bispectrum of every configuration can be reduced to just three numbers (instead of a 2D function) without significant loss of cosmologically relevant information.

  14. MULTIPOLE GRAVITATIONAL LENSING AND HIGH-ORDER PERTURBATIONS ON THE QUADRUPOLE LENS

    SciTech Connect

    Chu, Z.; Lin, W. P.; Li, G. L.; Kang, X. E-mail: linwp@shao.ac.cn

    2013-03-10

    An arbitrary surface mass density of the gravitational lens can be decomposed into multipole components. We simulate the ray tracing for the multipolar mass distribution of the generalized Singular Isothermal Sphere model based on deflection angles, which are analytically calculated. The magnification patterns in the source plane are then derived from an inverse shooting technique. As has been found, the caustics of odd mode lenses are composed of two overlapping layers for some lens models. When a point source traverses this kind of overlapping caustics, the image numbers change by {+-}4, rather than {+-}2. There are two kinds of caustic images. One is the critical curve and the other is the transition locus. It is found that the image number of the fold is exactly the average value of image numbers on two sides of the fold, while the image number of the cusp is equal to the smaller one. We also focus on the magnification patterns of the quadrupole (m = 2) lenses under the perturbations of m = 3, 4, and 5 mode components and found that one, two, and three butterfly or swallowtail singularities can be produced, respectively. With the increasing intensity of the high-order perturbations, the singularities grow up to bring sixfold image regions. If these perturbations are large enough to let two or three of the butterflies or swallowtails make contact, then eightfold or tenfold image regions can be produced as well. The possible astronomical applications are discussed.

  15. Using the Multipole Resonance Probe to Stabilize the Electron Density During a Reactive Sputter Process

    NASA Astrophysics Data System (ADS)

    Oberberg, Moritz; Styrnoll, Tim; Ries, Stefan; Bienholz, Stefan; Awakowicz, Peter

    2015-09-01

    Reactive sputter processes are used for the deposition of hard, wear-resistant and non-corrosive ceramic layers such as aluminum oxide (Al2O3) . A well known problem is target poisoning at high reactive gas flows, which results from the reaction of the reactive gas with the metal target. Consequently, the sputter rate decreases and secondary electron emission increases. Both parameters show a non-linear hysteresis behavior as a function of the reactive gas flow and this leads to process instabilities. This work presents a new control method of Al2O3 deposition in a multiple frequency CCP (MFCCP) based on plasma parameters. Until today, process controls use parameters such as spectral line intensities of sputtered metal as an indicator for the sputter rate. A coupling between plasma and substrate is not considered. The control system in this work uses a new plasma diagnostic method: The multipole resonance probe (MRP) measures plasma parameters such as electron density by analyzing a typical resonance frequency of the system response. This concept combines target processes and plasma effects and directly controls the sputter source instead of the resulting target parameters.

  16. Low loss pole configuration for multi-pole homopolar magnetic bearings

    NASA Technical Reports Server (NTRS)

    Blumenstock, Kenneth A. (Inventor); Hakun, Claef F. (Inventor)

    2001-01-01

    A new pole configuration for multi-pole homopolar bearings proposed in this invention reduces rotational losses caused by eddy-currents generated when non-uniform flux distributions exist along the rotor surfaces. The new homopolar magnetic bearing includes a stator with reduced pole-to-pole and exhibits a much more uniform rotor flux than with large pole-to-pole gaps. A pole feature called a pole-link is incorporated into the low-loss poles to provide a uniform pole-to-pole gap and a controlled path for pole-to-pole flux. In order to implement the low-loss pole configuration of magnetic bearings with small pole-to-pole gaps, a new stator configuration was developed to facilitate installation of coil windings. The stator was divided into sector shaped pieces, as many pieces as there are poles. Each sector-shaped pole-piece can be wound on a standard coil winding machine, and it is practical to wind precision layer wound coils. To achieve maximum actuation efficiency, it is desirable to use all the available space for the coil formed by the natural geometric configuration. Then, the coils can be wound in a tapered shape. After winding, the sectored-pole-pieces are installed into and fastened by bonding or other means, to a ring of material which encloses the sectored-pole-pieces, forming a complete stator.

  17. Design of the vacuum system for the elliptical multipole wiggler at the Advanced Photon Source

    NASA Astrophysics Data System (ADS)

    Den Hartog, P.; Grimmer, J.; Klippert, T.; Trakhtenberg, E.; Xu, S.

    1996-09-01

    A vacuum system for the Advanced Photon Source elliptical multipole wiggler (EMW) that will operate at a pressure of 10-9 Torr with a storage ring current of 100 mA at 7.0 GeV has been designed and is being fabricated. The major part of the system is a stainless steel chamber with a 66.6 mm by 19.6 mm rectangular cross section. The length of the vacuum chamber is 3100 mm, and the wall thickness is 1.2 mm. Two versions of the vacuum chamber will be produced: with and without distributed nonevaporable getter (NEG) pumping. The version with NEG pumping will have slides on the top and bottom walls to accommodate sintered plates available from SAES. To activate these plates, the entire vacuum chamber will be baked from the outside up to a temperature of 350° C-450 °C. Provision for the baking is included in the design of the vacuum system, its support, and in the EMW itself. The complexity introduced into the design by the need for external activation of the NEG plates is eliminated in the design of the second version of the chamber. In this chamber, a sufficiently low outgassing rate may be achieved by extensive surface cleaning and baking in a vacuum furnace (10-6 Torr) up to a temperature of 950 ° C as has been achieved at the ESRF. Both versions are being pursued in parallel.

  18. Information Content of the Angular Multipoles of Redshift-Space Galaxy Bispectrum

    NASA Astrophysics Data System (ADS)

    Gagrani, Praful; Samushia, Lado

    2017-05-01

    The redshift-space bispectrum (three point statistics) of galaxies depends on the expansion rate, the growth rate and the geometry of the Universe, and hence can be used to measure key cosmological parameters. In a homogeneous Universe, the bispectrum is a function of five variables and unlike its two point statistics counterpart - the power spectrum - which is a function of only two variables - is difficult to analyse unless the information is somehow reduced. The most commonly considered reduction schemes rely on computing angular integrals over possible orientations of the bispectrum triangle, thus reducing it to sets of function of only three variables describing the triangle shape. We use Fisher information formalism to study the information loss associated with this angular integration. Without any reduction, the bispectrum alone can deliver constraints on the growth rate parameter f that are better by a factor of 2.5 compared with the power spectrum, for a sample of luminous red galaxies expected from near future galaxy surveys at a redshift of z ˜ 0.65 if we consider all the wavenumbers up to k ≤ 0.2 h Mpc-1. At lower redshifts the improvement could be up to a factor of 3. We find that most of the information is in the azimuthal averages of the first three even multipoles. This suggests that the bispectrum of every configuration can be reduced to just three numbers (instead of a 2D function) without significant loss of cosmologically relevant information.

  19. Study on Optimum Design of Multi-Pole Interior Permanent Magnet Motor with Concentrated Windings

    NASA Astrophysics Data System (ADS)

    Kano, Yoshiaki; Kosaka, Takashi; Matsui, Nobuyuki

    Interior Permanent Magnet Synchronous Motors (IPMSM) have been found in many applications because of their high-power density and high-efficiency. The existence of a complex magnetic circuit, however, makes the design of this machine quite complicated. Although FEM is commonly used in the IPMSM design, one of disadvantages is long CPU times. This paper presents a simple non-linear magnetic analysis for a multi-pole IPMSM as a preliminary design tool of FEM. The proposed analysis consists of the geometric-flux-tube-based equivalent-magnetic-circuit model. The model includes saturable permeances taking into account the local magnetic saturation in the core. As a result, the proposed analysis is capable of calculating the flux distribution and the torque characteristics in the presence of magnetic saturation. The effectiveness of the proposed analysis is verified by comparing with FEM in terms of the analytical accuracy and the computation time for two IPMSMs with different specifications. After verification, the proposed analysis-based optimum design is examined, by which the minimization of motor volume is realized while satisfying the necessary maximum torque for target applications.

  20. Coarse-Grained Modeling of Nucleic Acids Using Anisotropic Gay-Berne and Electric Multipole Potentials.

    PubMed

    Li, Guohui; Shen, Hujun; Zhang, Dinglin; Li, Yan; Wang, Honglei

    2016-02-09

    In this work, we attempt to apply a coarse-grained (CG) model, which is based on anisotropic Gay-Berne and electric multipole (EMP) potentials, to the modeling of nucleic acids. First, a comparison has been made between the CG and atomistic models (AMBER point-charge model) in the modeling of DNA and RNA hairpin structures. The CG results have demonstrated a good quality in maintaining the nucleic acid hairpin structures, in reproducing the dynamics of backbone atoms of nucleic acids, and in describing the hydrogen-bonding interactions between nucleic acid base pairs. Second, the CG and atomistic AMBER models yield comparable results in modeling double-stranded DNA and RNA molecules. It is encouraging that our CG model is capable of reproducing many elastic features of nucleic acid base pairs in terms of the distributions of the interbase pair step parameters (such as shift, slide, tilt, and twist) and the intrabase pair parameters (such as buckle, propeller, shear, and stretch). Finally, The GBEMP model has shown a promising ability to predict the melting temperatures of DNA duplexes with different lengths.

  1. Influence of kinetic effects on the resonance behavior of the Multipole Resonance Probe

    NASA Astrophysics Data System (ADS)

    Oberrath, Jens; Mussenbrock, Thomas; Brinkmann, Ralf Peter

    2012-10-01

    Active plasma resonance spectroscopy is a well known diagnostic method. Many concepts of this method are theoretically investigated and realized as a diagnostic tool. One of these tools is the multipole resonance probe (MRP) [1]. The application of such a probe in plasmas with pressures of only a few Pa raises the question whether kinetic effects have to be taken into account or not. To address this question a kinetic model is necessary. A general kinetic model for an electrostatic concept of active plasma resonance spectroscopy has already been presented by the authors [2]. This model can be used to describe the dynamical behavior of the MRP, which is interpretable as a special case of the general model. Neglecting electron-neutral collisions, this model can be solved analytically. Based on this solution we derive an approximated expression for the admittance of the system to investigate the influence of kinetic effects on the resonance behavior of the MRP. [4pt] [1] M. Lapke et al., Plasma Sources Sci. Technol. 20, 2011, 042001[0pt] [2] J. Oberrath et al., Proceedings of the 30th International Conference on Phenomena in Ionized Gases, 28th August - 2nd September, 2011

  2. Measuring our peculiar velocity on the CMB with high-multipole off-diagonal correlations

    NASA Astrophysics Data System (ADS)

    Amendola, Luca; Catena, Riccardo; Masina, Isabella; Notari, Alessio; Quartin, Miguel; Quercellini, Claudia

    2011-07-01

    Our peculiar velocity with respect to the CMB rest frame is known to induce a large dipole in the CMB. However, the motion of an observer has also the effect of distorting the anisotropies at all scales, as shown by Challinor and Van Leeuwen (2002), due to aberration and Doppler effects. We propose to measure independently our local motion by using off-diagonal two-point correlation functions for high multipoles. We study the observability of the signal for temperature and polarization anisotropies. We point out that Planck can measure the velocity β with an error of about 30% and the direction with an error of about 20°. This method constitutes a cross-check, which can be useful to verify that our CMB dipole is due mainly to our velocity or to disentangle the velocity from other possible intrinsic sources. Although in this paper we focus on our peculiar velocity, a similar effect would result also from other intrinsic vectorial distortion of the CMB which would induce a dipolar lensing. Measuring the off-diagonal correlation terms is therefore a test for a preferred direction on the CMB sky.

  3. Using Huygens Multipole Arrays to Realize Unidirectional Needle-Like Radiation

    NASA Astrophysics Data System (ADS)

    Ziolkowski, Richard W.

    2017-07-01

    For nearly a century, the concept of needle radiation has captured the attention of the electromagnetics communities in both physics and engineering, with various types of contributions reoccurring every decade. With the near-term needs for highly directive, electrically small radiators and scatterers for a variety of communications and sensor applications, superdirectivity has again become a topic of interest. While it is well known that superdirective solutions exist and suffer ill-posedness issues in principle, a detailed needle solution has not been reported previously. We demonstrate explicitly, for the first time, how needle radiation can be obtained theoretically from currents driven on an arbitrary spherical surface, and we explain why such a result can only be attained in practice with electrically large spheres. On the other hand, we also demonstrate, more practically, how broadside radiating Huygens source multipoles can be combined into an end-fire array configuration to achieve needle-like radiation performance without suffering the traditional problems that have previously plagued superdirectivity.

  4. Plasmonics of 3-D Nanoshell Dimers Using Multipole Expansion and Finite Element Method

    PubMed Central

    Khoury, Christopher G.; Norton, Stephen J.

    2013-01-01

    The spatial and spectral responses of the plasmonic fields induced in the gap of 3-D Nanoshell Dimers of gold and silver are comprehensively investigated and compared via theory and simulation, using the Multipole Expansion (ME) and the Finite Element Method (FEM) in COMSOL, respectively. The E-field in the dimer gap was evaluated and compared as a function of shell thickness, inter-particle distance, and size. The E-field increased with decreasing shell thickness, decreasing interparticle distance, and increasing size, with the error between the two methods ranging from 1 to 10%, depending on the specific combination of these three variables. This error increases several fold with increasing dimer size, as the quasi-static approximation breaks down. A consistent overestimation of the plasmon’s FWHM and red-shifting of the plasmon peak occurs with FEM, relative to ME, and it increases with decreasing shell thickness and inter-particle distance. The size-effect that arises from surface scattering of electrons is addressed and shown to be especially prominent for thin shells, for which significant damping, broadening and shifting of the plasmon band is observed; the size-effect also affects large nanoshell dimers, depending on their relative shell thickness, but to a lesser extent. This study demonstrates that COMSOL is a promising simulation environment to quantitatively investigate nanoscale electromagnetics for the modeling and designing of Surface Enhanced Raman Scattering (SERS) substrates. PMID:19678677

  5. Gay-Berne and electrostatic multipole based coarse-grain potential in implicit solvent

    NASA Astrophysics Data System (ADS)

    Wu, Johnny; Zhen, Xia; Shen, Hujun; Li, Guohui; Ren, Pengyu

    2011-10-01

    A general, transferable coarse-grain (CG) framework based on the Gay-Berne potential and electrostatic point multipole expansion is presented for polypeptide simulations. The solvent effect is described by the Generalized Kirkwood theory. The CG model is calibrated using the results of all-atom simulations of model compounds in solution. Instead of matching the overall effective forces produced by atomic models, the fundamental intermolecular forces such as electrostatic, repulsion-dispersion, and solvation are represented explicitly at a CG level. We demonstrate that the CG alanine dipeptide model is able to reproduce quantitatively the conformational energy of all-atom force fields in both gas and solution phases, including the electrostatic and solvation components. Replica exchange molecular dynamics and microsecond dynamic simulations of polyalanine of 5 and 12 residues reveal that the CG polyalanines fold into "alpha helix" and "beta sheet" structures. The 5-residue polyalanine displays a substantial increase in the "beta strand" fraction relative to the 12-residue polyalanine. The detailed conformational distribution is compared with those reported from recent all-atom simulations and experiments. The results suggest that the new coarse-graining approach presented in this study has the potential to offer both accuracy and efficiency for biomolecular modeling.

  6. Comparison of FDTD numerical computations and analytical multipole expansion method for plasmonics-active nanosphere dimers.

    PubMed

    Dhawan, Anuj; Norton, Stephen J; Gerhold, Michael D; Vo-Dinh, Tuan

    2009-06-08

    This paper describes a comparative study of finite-difference time-domain (FDTD) and analytical evaluations of electromagnetic fields in the vicinity of dimers of metallic nanospheres of plasmonics-active metals. The results of these two computational methods, to determine electromagnetic field enhancement in the region often referred to as "hot spots" between the two nanospheres forming the dimer, were compared and a strong correlation observed for gold dimers. The analytical evaluation involved the use of the spherical-harmonic addition theorem to relate the multipole expansion coefficients between the two nanospheres. In these evaluations, the spacing between two nanospheres forming the dimer was varied to obtain the effect of nanoparticle spacing on the electromagnetic fields in the regions between the nanostructures. Gold and silver were the metals investigated in our work as they exhibit substantial plasmon resonance properties in the ultraviolet, visible, and near-infrared spectral regimes. The results indicate excellent correlation between the two computational methods, especially for gold nanosphere dimers with only a 5-10% difference between the two methods. The effect of varying the diameters of the nanospheres forming the dimer, on the electromagnetic field enhancement, was also studied.

  7. Solar oscillations, gravitational multipole field of the sun and the solar neutrino paradox

    SciTech Connect

    Hill, H.A.; Rosenwald, R.D.

    1986-11-04

    The visual solar oblateness work and the solar seismological work on the internal rotation of the sun are reviewed and their implications concerning the static gravitational multipole moments of the sun are discussed. The results of this work are quite deviant which is indicative of the complexity encountered and of the necessity for continued studies based on a diverse set of observing techniques. The evidence for phase-locked internal gravity modes of the sun is reviewed and the implications for the solar neutrino paradox are discussed. The rather unique possibility for testing the relevance which the phase-locked gravity modes have to this paradox is also noted. The oscillating perturbations in the sun's gravitational field produced by the classified internal gravity modes and the phase-locked modes are inferred from the observed temperature eigenfunctions. Strains of the order of 10/sup -18/ in gravitational radiation detectors based on free masses are inferred for frequencies near 100 ..mu..Hz. The relevance of these findings is discussed in terms of a new technique for use in solar seismological studies and of producing background signals in studies of low-frequency gravitational radiation. 64 refs., 2 figs.

  8. Excitation energies, polarizabilities, multipole transition rates, and lifetimes of ions along the francium isoelectronic sequence

    SciTech Connect

    Safronova, U. I.; Johnson, W. R.; Safronova, M. S.

    2007-10-15

    Relativistic many-body perturbation theory is applied to study properties of ions of the francium isoelectronic sequence. Specifically, energies of the 7s, 7p, 6d, and 5f states of Fr-like ions with nuclear charges Z=87-100 are calculated through third order; reduced matrix elements, oscillator strengths, transition rates, and lifetimes are determined for 7s-7p, 7p-6d, and 6d-5f electric-dipole transitions; and 7s-6d, 7s-5f, and 5f{sub 5/2}-5f{sub 7/2} multipole matrix elements are evaluated to obtain the lifetimes of low-lying excited states. Moreover, for the ions Z=87-92 calculations are also carried out using the relativistic all-order single-double method, in which single and double excitations of Dirac-Fock wave functions are included to all orders in perturbation theory. With the aid of the single-double wave functions, we obtain accurate values of energies, transition rates, oscillator strengths, and the lifetimes of these six ions. Ground state scalar polarizabilities in Fr I, Ra II, Ac III, and Th IV are calculated using relativistic third-order and all-order methods. Ground state scalar polarizabilities for other Fr-like ions are calculated using a relativistic second-order method. These calculations provide a theoretical benchmark for comparison with experiment and theory.

  9. WinTRAX: A raytracing software package for the design of multipole focusing systems

    NASA Astrophysics Data System (ADS)

    Grime, G. W.

    2013-07-01

    The software package TRAX was a simulation tool for modelling the path of charged particles through linear cylindrical multipole fields described by analytical expressions and was a development of the earlier OXRAY program (Grime and Watt, 1983; Grime et al., 1982) [1,2]. In a 2005 comparison of raytracing software packages (Incerti et al., 2005) [3], TRAX/OXRAY was compared with Geant4 and Zgoubi and was found to give close agreement with the more modern codes. TRAX was a text-based program which was only available for operation in a now rare VMS workstation environment, so a new program, WinTRAX, has been developed for the Windows operating system. This implements the same basic computing strategy as TRAX, and key sections of the code are direct translations from FORTRAN to C++, but the Windows environment is exploited to make an intuitive graphical user interface which simplifies and enhances many operations including system definition and storage, optimisation, beam simulation (including with misaligned elements) and aberration coefficient determination. This paper describes the program and presents comparisons with other software and real installations.

  10. Anisotropic Coarse-Grained Model for Proteins Based On Gay–Berne and Electric Multipole Potentials

    PubMed Central

    2015-01-01

    Gay–Berne anisotropic potential has been widely used to evaluate the nonbonded interactions between coarse-grained particles being described as elliptical rigid bodies. In this paper, we are presenting a coarse-grained model for twenty kinds of amino acids and proteins, based on the anisotropic Gay–Berne and point electric multipole (EMP) potentials. We demonstrate that the anisotropic coarse-grained model, namely GBEMP model, is able to reproduce many key features observed from experimental protein structures (Dunbrack Library), as well as from atomistic force field simulations (using AMOEBA, AMBER, and CHARMM force fields), while saving the computational cost by a factor of about 10–200 depending on specific cases and atomistic models. More importantly, unlike other coarse-grained approaches, our framework is based on the fundamental intermolecular forces with explicit treatment of electrostatic and repulsion-dispersion forces. As a result, the coarse-grained protein model presented an accurate description of nonbonded interactions (particularly electrostatic component) between hetero/homodimers (such as peptide–peptide, peptide–water). In addition, the encouraging performance of the model was reflected by the excellent correlation between GBEMP and AMOEBA models in the calculations of the dipole moment of peptides. In brief, the GBEMP model given here is general and transferable, suitable for simulating complex biomolecular systems. PMID:24659927

  11. Multipole plasmons and their disappearance in few-nanometre silver nanoparticles

    PubMed Central

    Raza, Søren; Kadkhodazadeh, Shima; Christensen, Thomas; Di Vece, Marcel; Wubs, Martijn; Mortensen, N. Asger; Stenger, Nicolas

    2015-01-01

    Electron energy-loss spectroscopy can be used for detailed spatial and spectral characterization of optical excitations in metal nanoparticles. In previous electron energy-loss experiments on silver nanoparticles with radii smaller than 20 nm, only the dipolar surface plasmon resonance was assumed to play a role. Here, applying electron energy-loss spectroscopy to individual silver nanoparticles encapsulated in silicon nitride, we observe besides the usual dipole resonance an additional surface plasmon resonance corresponding to higher angular momenta for nanoparticle radii as small as 4 nm. We study the radius and electron beam impact position dependence of both resonances separately. For particles smaller than 4 nm in radius the higher-order surface plasmon mode disappears, in agreement with generalized non-local optical response theory, while the dipole resonance blueshift exceeds our theoretical predictions. Unlike in optical spectra, multipole surface plasmons are important in electron energy-loss spectra even of ultrasmall metallic nanoparticles. PMID:26537568

  12. A Field Cancellation Algorithm for Constructing Economical Planar Permanent Magnet (PM) Multipoles With Large High Quality Field Apertures

    SciTech Connect

    Tatchyn, Roman; /SLAC

    2011-08-12

    In recent years studies have been initiated on a new class of multipole field generators consisting of cuboid planar permanent magnet (PM) pieces arranged in biplanar arrays of 2-fold rotational symmetry. These structures, first introduced for Free Electron Laser (FEL) applications, are based on reducing the rotational symmetry of conventional N-pole field generators from N-fold to 2-fold. One consequence of this reduction is a large higher-multipole content in a planar PM multipole's field at distances relatively close to the structure's axis, making it generally unsuitable for applications requiring a large high-quality field aperture. In this paper we outline an economical field-cancellation algorithm that can substantially decrease the harmonic content of a planar PM's field without breaking its biplanar geometry or 2-fold rotational symmetry. An economical field-cancellation algorithm has been described which will allow the fabrication of bi-planar quadrupoles and sextupoles with high-quality fields using a manageably small number of PM pieces. For higher order N-poles the number of pieces required to cancel a given number of successively-higher multipole components will also increase linearly; nevertheless, the practicability of fabricating octupoles and higher N-poles of this type should be considered a subject of continuing r&d. Since the removal of a large number of successive multipole components essentially increases the transverse region over which the N-pole's field is dominated by its leading N-pole field component, the fabrication of quadrupoles and sextupoles of the type described in this paper should lead to their introduction in storage ring applications. One potentially important application in this area is as distributed focusing elements installed into very-short-period, small-gap undulators (e.g., as a FODO lattice). The installation is rendered feasible by the very small vertical height of the biplanar N-poles (on the order of a millimeter

  13. Project FAST.

    ERIC Educational Resources Information Center

    Essexville-Hampton Public Schools, MI.

    Described are components of Project FAST (Functional Analysis Systems Training) a nationally validated project to provide more effective educational and support services to learning disordered children and their regular elementary classroom teachers. The program is seen to be based on a series of modules of delivery systems ranging from mainstream…

  14. Fast CRCs

    DTIC Science & Technology

    2009-10-01

    or any other computing topic, please visit our Digital Library at www.computer.org/publications/ dlib . NGUYEN: FAST CRCS 1331 Authorized licensed use... Library at http://doi.ieeecomputersociety.org/10.1109/ TC.2009.83. The notation ðk; l; dÞ denotes a systematic code with k ¼ the total bit length of

  15. A T Matrix Method Based upon Scalar Basis Functions

    NASA Technical Reports Server (NTRS)

    Mackowski, D.W.; Kahnert, F. M.; Mishchenko, Michael I.

    2013-01-01

    A surface integral formulation is developed for the T matrix of a homogenous and isotropic particle of arbitrary shape, which employs scalar basis functions represented by the translation matrix elements of the vector spherical wave functions. The formulation begins with the volume integral equation for scattering by the particle, which is transformed so that the vector and dyadic components in the equation are replaced with associated dipole and multipole level scalar harmonic wave functions. The approach leads to a volume integral formulation for the T matrix, which can be extended, by use of Green's identities, to the surface integral formulation. The result is shown to be equivalent to the traditional surface integral formulas based on the VSWF basis.

  16. Fast numerical method for electromagnetic scattering from an object above a large-scale layered rough surface at large incident angle: vertical polarization.

    PubMed

    Wang, A-Q; Guo, L-X; Chai, C

    2011-02-01

    A fast numerical method has been proposed in this paper for calculating the electromagnetic scattering from a perfectly electric conducting object above a two-layered dielectric rough surface. The focus in this study is large incidence. The parallel fast multipole method is combined with the method of moments for fast implementation of the scattering from this composite model. The biconjugate gradient method is adopted to solve the unsymmetrical matrix equation and parallelized. The simulating time and parallel speedup ratio with different processors are provided. Several numerical results are shown and analyzed to discuss the influences of the parameters of the rough surface, the object, and the intermediate medium on the bistatic scattering.

  17. Monte Carlo configuration interaction applied to multipole moments, ionisation energies and electron affinities.

    PubMed

    Coe, Jeremy P; Taylor, Daniel J; Paterson, Martin J

    2013-05-15

    The method of Monte Carlo configuration interaction (MCCI) (Greer, J. Chem. Phys. 1995a, 103, 1821; Tong, Nolan, Cheng, and Greer, Comp. Phys. Comm. 2000, 142, 132) is applied to the calculation of multipole moments. We look at the ground and excited state dipole moments in carbon monoxide. We then consider the dipole of NO, the quadrupole of N2 and of BH. An octupole of methane is also calculated. We consider experimental geometries and also stretched bonds. We show that these nonvariational quantities may be found to relatively good accuracy when compared with full configuration interaction results, yet using only a small fraction of the full configuration interaction space. MCCI results in the aug-cc-pVDZ basis are seen to generally have reasonably good agreement with experiment. We also investigate the performance of MCCI when applied to ionisation energies and electron affinities of atoms in an aug-cc-pVQZ basis. We compare the MCCI results with full configuration interaction quantum Monte Carlo (Booth and Alavi, J. Chem. Phys. 2010, 132, 174104; Cleland, Booth, and Alavi, J. Chem. Phys. 2011, 134, 024112) and "exact" nonrelativistic results (Booth and Alavi, J. Chem. Phys. 2010, 132, 174104; Cleland, Booth, and Alavi, J. Chem. Phys. 2011, 134, 024112). We show that MCCI could be a useful alternative for the calculation of atomic ionisation energies however electron affinities appear much more challenging for MCCI. Due to the small magnitude of the electron affinities their percentage errors can be high, but with regards to absolute errors MCCI performs similarly for ionisation energies and electron affinities.

  18. Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors.

    PubMed

    Lin, Dejun

    2015-09-21

    Accurate representation of intermolecular forces has been the central task of classical atomic simulations, known as molecular mechanics. Recent advancements in molecular mechanics models have put forward the explicit representation of permanent and/or induced electric multipole (EMP) moments. The formulas developed so far to calculate EMP interactions tend to have complicated expressions, especially in Cartesian coordinates, which can only be applied to a specific kernel potential function. For example, one needs to develop a new formula each time a new kernel function is encountered. The complication of these formalisms arises from an intriguing and yet obscured mathematical relation between the kernel functions and the gradient operators. Here, I uncover this relation via rigorous derivation and find that the formula to calculate EMP interactions is basically invariant to the potential kernel functions as long as they are of the form f(r), i.e., any Green's function that depends on inter-particle distance. I provide an algorithm for efficient evaluation of EMP interaction energies, forces, and torques for any kernel f(r) up to any arbitrary rank of EMP moments in Cartesian coordinates. The working equations of this algorithm are essentially the same for any kernel f(r). Recently, a few recursive algorithms were proposed to calculate EMP interactions. Depending on the kernel functions, the algorithm here is about 4-16 times faster than these algorithms in terms of the required number of floating point operations and is much more memory efficient. I show that it is even faster than a theoretically ideal recursion scheme, i.e., one that requires 1 floating point multiplication and 1 addition per recursion step. This algorithm has a compact vector-based expression that is optimal for computer programming. The Cartesian nature of this algorithm makes it fit easily into modern molecular simulation packages as compared with spherical coordinate-based algorithms. A

  19. Multipoles model for K+Λ photoproduction on the nucleon reexamined

    NASA Astrophysics Data System (ADS)

    Mart, T.; Sakinah, S.

    2017-04-01

    We have updated our previous multipoles model for the kaon photoproduction process γ p →K+Λ by using the recently available experimental data, including the new CLAS 2016 data, and up-to-date information on the nucleon resonance properties provided by the Particle Data Group (PDG). The background and resonance parameters are extracted by fitting the calculated observables to nearly 7400 experimental data points and constraining the resonance parameters within the PDG error bars. The model can nicely reproduce the experimental data with χ2/Ndof=1.63 . Different from the previous result, the present analysis finds the N (1650 ) S11 , N (1720 ) P13 , and N (1900 ) P13 states to be the most important resonances in the process. Excluding these states in the model increases the value of χ2 tremendously. As in our previous model, however, the contribution of the N (1710 ) P11 state in minimizing χ2 is found to be less significant. By including the new CLAS 2016 data in the fitting database and refitting the calculated observables to nearly 9000 data points, the χ2/Ndof increases to 2.88. In spite of the increase of χ2, the agreement of model calculations with the new data is improved and the conclusion on the most important resonances in the process remains the same. An extensive comparison between the result of model calculations and experimental data on differential cross section, single polarization observables P , T , and Σ , as well as double polarization observables Cx, Cz, Ox', Oz', Ox, and Oz, is presented in this paper.

  20. Polarizable Multipole-Based Force Field for Dimethyl and Trimethyl Phosphate

    PubMed Central

    2015-01-01

    Phosphate groups are commonly observed in biomolecules such as nucleic acids and lipids. Due to their highly charged and polarizable nature, modeling these compounds with classical force fields is challenging. Using quantum mechanical studies and liquid-phase simulations, the AMOEBA force field for dimethyl phosphate (DMP) ion and trimethyl phosphate (TMP) has been developed. On the basis of ab initio calculations, it was found that ion binding and the solution environment significantly impact both the molecular geometry and the energy differences between conformations. Atomic multipole moments are derived from MP2/cc-pVQZ calculations of methyl phosphates at several conformations with their chemical environments taken into account. Many-body polarization is handled via a Thole-style induction model using distributed atomic polarizabilities. van der Waals parameters of phosphate and oxygen atoms are determined by fitting to the quantum mechanical interaction energy curves for water with DMP or TMP. Additional stretch-torsion and angle-torsion coupling terms were introduced in order to capture asymmetry in P–O bond lengths and angles due to the generalized anomeric effect. The resulting force field for DMP and TMP is able to accurately describe both the molecular structure and conformational energy surface, including bond and angle variations with conformation, as well as interaction of both species with water and metal ions. The force field was further validated for TMP in the condensed phase by computing hydration free energy, liquid density, and heat of vaporization. The polarization behavior between liquid TMP and TMP in water is drastically different. PMID:26574325

  1. Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors

    NASA Astrophysics Data System (ADS)

    Lin, Dejun

    2015-09-01

    Accurate representation of intermolecular forces has been the central task of classical atomic simulations, known as molecular mechanics. Recent advancements in molecular mechanics models have put forward the explicit representation of permanent and/or induced electric multipole (EMP) moments. The formulas developed so far to calculate EMP interactions tend to have complicated expressions, especially in Cartesian coordinates, which can only be applied to a specific kernel potential function. For example, one needs to develop a new formula each time a new kernel function is encountered. The complication of these formalisms arises from an intriguing and yet obscured mathematical relation between the kernel functions and the gradient operators. Here, I uncover this relation via rigorous derivation and find that the formula to calculate EMP interactions is basically invariant to the potential kernel functions as long as they are of the form f(r), i.e., any Green's function that depends on inter-particle distance. I provide an algorithm for efficient evaluation of EMP interaction energies, forces, and torques for any kernel f(r) up to any arbitrary rank of EMP moments in Cartesian coordinates. The working equations of this algorithm are essentially the same for any kernel f(r). Recently, a few recursive algorithms were proposed to calculate EMP interactions. Depending on the kernel functions, the algorithm here is about 4-16 times faster than these algorithms in terms of the required number of floating point operations and is much more memory efficient. I show that it is even faster than a theoretically ideal recursion scheme, i.e., one that requires 1 floating point multiplication and 1 addition per recursion step. This algorithm has a compact vector-based expression that is optimal for computer programming. The Cartesian nature of this algorithm makes it fit easily into modern molecular simulation packages as compared with spherical coordinate-based algorithms. A

  2. Variations of solar, interplanetary, and geomagnetic parameters with solar magnetic multipole fields during Solar Cycles 21-24

    NASA Astrophysics Data System (ADS)

    Kim, Bogyeong; Lee, Jeongwoo; Yi, Yu; Oh, Suyeon

    2015-01-01

    In this study we compare the temporal variations of the solar, interplanetary, and geomagnetic (SIG) parameters with that of open solar magnetic flux from 1976 to 2012 (from Solar Cycle 21 to the early phase of Cycle 24) for a purpose of identifying their possible relationships. By the open flux, we mean the average magnetic field over the source surface (2.5 solar radii) times the source area as defined by the potential field source surface (PFSS) model of the Wilcox Solar Observatory (WSO). In our result, most SIG parameters except the solar wind dynamic pressure show rather poor correlations with the open solar magnetic field. Good correlations are recovered when the contributions from individual multipole components are counted separately. As expected, solar activity indices such as sunspot number, total solar irradiance, 10.7 cm radio flux, and solar flare occurrence are highly correlated with the flux of magnetic quadrupole component. The dynamic pressure of solar wind is strongly correlated with the dipole flux, which is in anti-phase with Solar Cycle (SC). The geomagnetic activity represented by the Ap index is correlated with higher order multipole components, which show relatively a slow time variation with SC. We also found that the unusually low geomagnetic activity during SC 23 is accompanied by the weak open solar fields compared with those in other SCs. It is argued that such dependences of the SIG parameters on the individual multipole components of the open solar magnetic flux may clarify why some SIG parameters vary in phase with SC and others show seemingly delayed responses to SC variation.

  3. Photoionization and electrostatic multipoles properties of spherical core/shell/shell quantum nanolayer with off-center impurity

    NASA Astrophysics Data System (ADS)

    Baghdasaryan, D. A.; Kazaryan, E. M.; Sarkisyan, H. A.

    2017-04-01

    The electronic, optical and electrostatic properties of the spherical core/shell/shell quantum nanolayer with an off-centered impurity have been studied. Spherical nanolayers of both "small" and "large" radii have been considered in the framework of perturbation theory and the variational method. Photoionization cross-section that corresponds to the electron transitions from the impurity ground state to the size-quantized levels have been studied. The dependence of the photoionization cross section on the photon energy, impurity position and the geometrical parameters of the spherical nanolayer have been obtained. The electrostatic multipoles of the considered system have been investigated.

  4. Modeling electron density distributions from X-ray diffraction to derive optical properties: constrained wavefunction versus multipole refinement.

    PubMed

    Hickstein, Daniel D; Cole, Jacqueline M; Turner, Michael J; Jayatilaka, Dylan

    2013-08-14

    The rational design of next-generation optical materials requires an understanding of the connection between molecular structure and the solid-state optical properties of a material. A fundamental challenge is to utilize the accurate structural information provided by X-ray diffraction to explain the properties of a crystal. For years, the multipole refinement has been the workhorse technique for transforming high-resolution X-ray diffraction datasets into the detailed electron density distribution of crystalline material. However, the electron density alone is not sufficient for a reliable calculation of the nonlinear optical properties of a material. Recently, the X-ray constrained wavefunction refinement has emerged as a viable alternative to the multipole refinement, offering several potential advantages, including the calculation of a wide range of physical properties and seeding the refinement process with a physically reasonable starting point. In this study, we apply both the multipole refinement and the X-ray constrained wavefunction technique to four molecules with promising nonlinear optical properties and diverse structural motifs. In general, both techniques obtain comparable figures of merit and generate largely similar electron densities, demonstrating the wide applicability of the X-ray constrained wavefunction method. However, there are some systematic differences between the electron densities generated by each technique. Importantly, we find that the electron density generated using the X-ray constrained wavefunction method is dependent on the exact location of the nuclei. The X-ray constrained wavefunction refinement makes smaller changes to the wavefunction when coordinates from the Hartree-Fock-based Hirshfeld atom refinement are employed rather than coordinates from the multipole refinement, suggesting that coordinates from the Hirshfeld atom refinement allow the X-ray constrained wavefunction method to produce more accurate wavefunctions. We

  5. The polarization observables T, P, and H and their impact on γp → pπ0 multipoles

    NASA Astrophysics Data System (ADS)

    Hartmann, J.; Dutz, H.; Anisovich, A. V.; Bayadilov, D.; Beck, R.; Becker, M.; Beloglazov, Y.; Berlin, A.; Bichow, M.; Böse, S.; Brinkmann, K.-Th.; Crede, V.; Dieterle, M.; Eberhardt, H.; Elsner, D.; Fornet-Ponse, K.; Friedrich, St.; Frommberger, F.; Funke, Ch.; Gottschall, M.; Gridnev, A.; Grüner, M.; Goertz, St.; Gutz, E.; Hammann, Ch.; Hannappel, J.; Hannen, V.; Herick, J.; Hillert, W.; Hoffmeister, Ph.; Honisch, Ch.; Jahn, O.; Jude, T.; Käser, A.; Kaiser, D.; Kalinowsky, H.; Kalischewski, F.; Klassen, P.; Keshelashvili, I.; Klein, F.; Klempt, E.; Koop, K.; Krusche, B.; Kube, M.; Lang, M.; Lopatin, I.; Makonyi, K.; Messi, F.; Metag, V.; Meyer, W.; Müller, J.; Nanova, M.; Nikonov, V.; Novinski, D.; Novotny, R.; Piontek, D.; Reeve, S.; Rosenbaum, Ch.; Roth, B.; Reicherz, G.; Rostomyan, T.; Runkel, St.; Sarantsev, A.; Schmidt, Ch.; Schmieden, H.; Schmitz, R.; Seifen, T.; Sokhoyan, V.; Thämer, Ph.; Thiel, A.; Thoma, U.; Urban, M.; van Pee, H.; Walther, D.; Wendel, Ch.; Wiedner, U.; Wilson, A.; Winnebeck, A.; Witthauer, L.

    2015-09-01

    Data on the polarization observables T, P, and H for the reaction γp → pπ0 are reported. Compared to earlier data from other experiments, our data are more precise and extend the covered range in energy and angle substantially. The results were extracted from azimuthal asymmetries measured using a transversely polarized target and linearly polarized photons. The data were taken at the Bonn electron stretcher accelerator ELSA with the CBELSA/TAPS detector. Within the Bonn-Gatchina partial wave analysis, the new polarization data lead to a significant narrowing of the error band for the multipoles for neutral-pion photoproduction.

  6. Modeling electron density distributions from X-ray diffraction to derive optical properties: Constrained wavefunction versus multipole refinement

    NASA Astrophysics Data System (ADS)

    Hickstein, Daniel D.; Cole, Jacqueline M.; Turner, Michael J.; Jayatilaka, Dylan

    2013-08-01

    The rational design of next-generation optical materials requires an understanding of the connection between molecular structure and the solid-state optical properties of a material. A fundamental challenge is to utilize the accurate structural information provided by X-ray diffraction to explain the properties of a crystal. For years, the multipole refinement has been the workhorse technique for transforming high-resolution X-ray diffraction datasets into the detailed electron density distribution of crystalline material. However, the electron density alone is not sufficient for a reliable calculation of the nonlinear optical properties of a material. Recently, the X-ray constrained wavefunction refinement has emerged as a viable alternative to the multipole refinement, offering several potential advantages, including the calculation of a wide range of physical properties and seeding the refinement process with a physically reasonable starting point. In this study, we apply both the multipole refinement and the X-ray constrained wavefunction technique to four molecules with promising nonlinear optical properties and diverse structural motifs. In general, both techniques obtain comparable figures of merit and generate largely similar electron densities, demonstrating the wide applicability of the X-ray constrained wavefunction method. However, there are some systematic differences between the electron densities generated by each technique. Importantly, we find that the electron density generated using the X-ray constrained wavefunction method is dependent on the exact location of the nuclei. The X-ray constrained wavefunction refinement makes smaller changes to the wavefunction when coordinates from the Hartree-Fock-based Hirshfeld atom refinement are employed rather than coordinates from the multipole refinement, suggesting that coordinates from the Hirshfeld atom refinement allow the X-ray constrained wavefunction method to produce more accurate wavefunctions. We

  7. Random-test multipole analysis of two-body (γ,p) and (γ,n) reactions of 4He nuclear disintegration

    NASA Astrophysics Data System (ADS)

    Lyakhno, Yu. P.; Dogyust, I. V.; Gorbenko, E. S.; Lyakhno, V. Yu.; Zub, S. S.

    2007-01-01

    The angular dependence of azimuthal asymmetry of cross sections for the 4He( γ→,p)T and 4He( γ→,n) 3He reactions was measured at linearly polarized photon energies of 40, 60 and 80 MeV. With the data obtained as the basis and using the previously measured differential cross sections, a multipole analysis of the reactions was performed in the E1, E2 and M1 approximation. The cross sections for the multipole transition and their errors were estimated by multiply solving the set of equations that relate the Legendre coefficients to the multipole amplitude moduli. Cross sections for spin S=1 transitions of the final-state particles were determined.

  8. CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Inverse computation for cardiac sources using single current dipole and current multipole models

    NASA Astrophysics Data System (ADS)

    Wang, Qian; Ma, Ping; Lu, Hong; Tang, Xue-Zheng; Hua, Ning; Tang, Fa-Kuan

    2009-12-01

    Two cardiac functional models are constructed in this paper. One is a single current model and the other is a current multipole model. Parameters denoting the properties of these two models are calculated by a least-square fit to the measurements using a simulated annealing algorithm. The measured signals are detected at 36 observation nodes by a superconducting quantum interference device (SQUID). By studying the trends of position, orientation and magnitude of the single current dipole model and the current multipole model in the QRS complex during one time span and comparing the reconstructed magnetocardiography (MCG) of these two cardiac models, we find that the current multipole model is a more appropriate model to represent cardiac electrophysiological activity.

  9. Ab initio study of the electrostatic multipole nature of torsional potentials in CH3SSCH3, CH3SSH, and HOOH

    NASA Technical Reports Server (NTRS)

    Sokalski, W. A.; Lai, J.; Luo, N.; Sun, S.; Shibata, M.; Ornstein, R.; Rein, R.

    1991-01-01

    The origin of torsional potentials in H3CSSCH3, H3CSSH, and HOOH and the anisotropy of the local charge distribution has been analyzed in terms of atomic multipoles calculated from the ab initio LCAO-MO-SCF wave function in the 6-31G* basis set. The results indicate that for longer -S-S-bonds the major contribution to these torsional barriers are electrostatic interactions of the atomic multipoles located on two atoms forming the rotated bond. This finding demonstrates the important role of electrostatic 1-2 interatomic interactions, usually neglected in conformational studies. It also opens the possibility to derive directly from accurate ab initio wave functions a simple nonempirical torsional potential involving atomic multipoles of two bonded atoms defining the torsional angle. For shorter -O-O- bonds, use of more precise models and inclusion of 1-3 interactions seems to be necessary.

  10. Fast Computation of the Inverse CMH Model

    NASA Technical Reports Server (NTRS)

    Patel, Umesh D.; Torre, Edward Della; Day, John H. (Technical Monitor)

    2001-01-01

    A fast computational method based on differential equation approach for inverse DOK model has been extended for the inverse CMH model. Also, a cobweb technique for calculating the inverse CMH model is also presented. The two techniques are differed from the point of view of flexibility and computation time.

  11. Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors

    SciTech Connect

    Lin, Dejun

    2015-09-21

    Accurate representation of intermolecular forces has been the central task of classical atomic simulations, known as molecular mechanics. Recent advancements in molecular mechanics models have put forward the explicit representation of permanent and/or induced electric multipole (EMP) moments. The formulas developed so far to calculate EMP interactions tend to have complicated expressions, especially in Cartesian coordinates, which can only be applied to a specific kernel potential function. For example, one needs to develop a new formula each time a new kernel function is encountered. The complication of these formalisms arises from an intriguing and yet obscured mathematical relation between the kernel functions and the gradient operators. Here, I uncover this relation via rigorous derivation and find that the formula to calculate EMP interactions is basically invariant to the potential kernel functions as long as they are of the form f(r), i.e., any Green’s function that depends on inter-particle distance. I provide an algorithm for efficient evaluation of EMP interaction energies, forces, and torques for any kernel f(r) up to any arbitrary rank of EMP moments in Cartesian coordinates. The working equations of this algorithm are essentially the same for any kernel f(r). Recently, a few recursive algorithms were proposed to calculate EMP interactions. Depending on the kernel functions, the algorithm here is about 4–16 times faster than these algorithms in terms of the required number of floating point operations and is much more memory efficient. I show that it is even faster than a theoretically ideal recursion scheme, i.e., one that requires 1 floating point multiplication and 1 addition per recursion step. This algorithm has a compact vector-based expression that is optimal for computer programming. The Cartesian nature of this algorithm makes it fit easily into modern molecular simulation packages as compared with spherical coordinate-based algorithms. A

  12. Gravitational bending of light by planetary multipoles and its measurement with microarcsecond astronomical interferometers

    SciTech Connect

    Kopeikin, Sergei M.; Makarov, Valeri V.

    2007-03-15

    General-relativistic deflection of light by mass, dipole, and quadrupole moments of the gravitational field of a moving massive planet in the solar system is derived in the approximation of the linearized Einstein equations. All terms of order 1 {mu}as are taken into account, parametrized, and classified in accordance with their physical origin. The monopolar light-ray deflection, modulated by the radial Doppler effect, is associated with the total mass and radial velocity of the gravitating body. It displaces the apparent positions of stars in the sky plane radially away from the origin of the celestial coordinates associated with the planet. The dipolar deflection of light is due to a translational mismatch of the center of mass of the planet and the origin of the planetary coordinates caused by the inaccuracy of planetary ephemeris. It can also originate from the difference between the null cone for light and that for gravity that is not allowed in general relativity but can exist in some of the alternative theories of gravity. The dipolar gravity field pulls the apparent position of a star in the plane of the sky in both radial and orthoradial directions with respect to the origin of the coordinates. The quadrupolar deflection of light is caused by the physical oblateness, J{sub 2}, of the planet, but in any practical experiment it will have an admixture of the translation-dependent quadrupole due to inaccuracy of planetary ephemeris. This leads to a bias in the estimated value of J{sub 2} that should be minimized by applying an iterative data reduction method designed to disentangle the different multipole moments and to fit out the translation-dependent dipolar and quadrupolar components of light deflection. The method of microarcsecond interferometric astrometry has the potential of greatly improving the planetary ephemerides, getting unbiased measurements of planetary quadrupoles, and of thoroughly testing the null-cone structure of the gravitational field

  13. Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors

    PubMed Central

    Lin, Dejun

    2015-01-01

    Accurate representation of intermolecular forces has been the central task of classical atomic simulations, known as molecular mechanics. Recent advancements in molecular mechanics models have put forward the explicit representation of permanent and/or induced electric multipole (EMP) moments. The formulas developed so far to calculate EMP interactions tend to have complicated expressions, especially in Cartesian coordinates, which can only be applied to a specific kernel potential function. For example, one needs to develop a new formula each time a new kernel function is encountered. The complication of these formalisms arises from an intriguing and yet obscured mathematical relation between the kernel functions and the gradient operators. Here, I uncover this relation via rigorous derivation and find that the formula to calculate EMP interactions is basically invariant to the potential kernel functions as long as they are of the form f(r), i.e., any Green’s function that depends on inter-particle distance. I provide an algorithm for efficient evaluation of EMP interaction energies, forces, and torques for any kernel f(r) up to any arbitrary rank of EMP moments in Cartesian coordinates. The working equations of this algorithm are essentially the same for any kernel f(r). Recently, a few recursive algorithms were proposed to calculate EMP interactions. Depending on the kernel functions, the algorithm here is about 4–16 times faster than these algorithms in terms of the required number of floating point operations and is much more memory efficient. I show that it is even faster than a theoretically ideal recursion scheme, i.e., one that requires 1 floating point multiplication and 1 addition per recursion step. This algorithm has a compact vector-based expression that is optimal for computer programming. The Cartesian nature of this algorithm makes it fit easily into modern molecular simulation packages as compared with spherical coordinate-based algorithms. A

  14. Nondiffractive feature of γN → ρ±N with ρ-meson electromagnetic multipole moments

    NASA Astrophysics Data System (ADS)

    Yu, Byung-Geel; Kong, Kook-Jin

    2017-02-01

    We investigate photoproduction of charged ρ off the nucleon using ρ (770) + π (140) Regge pole exchanges by considering the ρ-meson electromagnetic multipole moments. The significance of the Ward identity at the γρρ vertex is emphasized for current conservation in the process. Given π exchange with the well-known coupling constants for γπρ and πNN, we analyze the role of the ρ exchange in the γp →ρ+ n and γn →ρ- p processes without model-dependences except for the magnetic moment μρ± = ± 2.01 and electric quadrupole moment Qρ± = ± 0.027 fm2 taken from theoretical estimates. The nondiffractive feature of both cross sections is reproduced with a rapid decrease beyond the resonance region by the dominance of π exchange over the ρ. Cross sections for differential and density matrix elements are presented to compare with existing data. The parity and photon polarization asymmetries are predicted to demonstrate the apparent roles of the ρ-meson electromagnetic multipole moments.

  15. Real-time digital signal recovery for a multi-pole low-pass transfer function system

    NASA Astrophysics Data System (ADS)

    Lee, Jhinhwan

    2017-08-01

    In order to solve the problems of waveform distortion and signal delay by many physical and electrical systems with multi-pole linear low-pass transfer characteristics, a simple digital-signal-processing (DSP)-based method of real-time recovery of the original source waveform from the distorted output waveform is proposed. A mathematical analysis on the convolution kernel representation of the single-pole low-pass transfer function shows that the original source waveform can be accurately recovered in real time using a particular moving average algorithm applied on the input stream of the distorted waveform, which can also significantly reduce the overall delay time constant. This method is generalized for multi-pole low-pass systems and has noise characteristics of the inverse of the low-pass filter characteristics. This method can be applied to most sensors and amplifiers operating close to their frequency response limits to improve the overall performance of data acquisition systems and digital feedback control systems.

  16. Tunable Lattice Coupling of Multipole Plasmon Modes and Near-Field Enhancement in Closely Spaced Gold Nanorod Arrays

    PubMed Central

    Huang, Yu; Zhang, Xian; Ringe, Emilie; Hou, Mengjing; Ma, Lingwei; Zhang, Zhengjun

    2016-01-01

    Considering the nanogap and lattice effects, there is an attractive structure in plasmonics: closely spaced metallic nanoarrays. In this work, we demonstrate experimentally and theoretically the lattice coupling of multipole plasmon modes for closely spaced gold nanorod arrays, offering a new insight into the higher order cavity modes coupled with each other in the lattice. The resonances can be greatly tuned by changes in inter-rod gaps and nanorod heights while the influence of the nanorod diameter is relatively insignificant. Experimentally, pronounced suppressions of the reflectance are observed. Meanwhile, the near-field enhancement can be further enhanced, as demonstrated through surface enhanced Raman scattering (SERS). We then confirm the correlation between the near-field and far-field plasmonic responses, which is significantly important for maximizing the near-field enhancement at a specific excitation wavelength. This lattice coupling of multipole plasmon modes is of broad interest not only for SERS but also for other plasmonic applications, such as subwavelength imaging or metamaterials. PMID:26983501

  17. A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system

    NASA Astrophysics Data System (ADS)

    Wang, Han; Nakamura, Haruki; Fukuda, Ikuo

    2016-03-01

    We performed extensive and strict tests for the reliability of the zero-multipole (summation) method (ZMM), which is a method for estimating the electrostatic interactions among charged particles in a classical physical system, by investigating a set of various physical quantities. This set covers a broad range of water properties, including the thermodynamic properties (pressure, excess chemical potential, constant volume/pressure heat capacity, isothermal compressibility, and thermal expansion coefficient), dielectric properties (dielectric constant and Kirkwood-G factor), dynamical properties (diffusion constant and viscosity), and the structural property (radial distribution function). We selected a bulk water system, the most important solvent, and applied the widely used TIP3P model to this test. In result, the ZMM works well for almost all cases, compared with the smooth particle mesh Ewald (SPME) method that was carefully optimized. In particular, at cut-off radius of 1.2 nm, the recommended choices of ZMM parameters for the TIP3P system are α ≤ 1 nm-1 for the splitting parameter and l = 2 or l = 3 for the order of the multipole moment. We discussed the origin of the deviations of the ZMM and found that they are intimately related to the deviations of the equilibrated densities between the ZMM and SPME, while the magnitude of the density deviations is very small.

  18. High-resolution crystal structures of protein helices reconciled with three-centered hydrogen bonds and multipole electrostatics.

    PubMed

    Kuster, Daniel J; Liu, Chengyu; Fang, Zheng; Ponder, Jay W; Marshall, Garland R

    2015-01-01

    Theoretical and experimental evidence for non-linear hydrogen bonds in protein helices is ubiquitous. In particular, amide three-centered hydrogen bonds are common features of helices in high-resolution crystal structures of proteins. These high-resolution structures (1.0 to 1.5 Å nominal crystallographic resolution) position backbone atoms without significant bias from modeling constraints and identify Φ = -62°, ψ = -43 as the consensus backbone torsional angles of protein helices. These torsional angles preserve the atomic positions of α-β carbons of the classic Pauling α-helix while allowing the amide carbonyls to form bifurcated hydrogen bonds as first suggested by Némethy et al. in 1967. Molecular dynamics simulations of a capped 12-residue oligoalanine in water with AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications), a second-generation force field that includes multipole electrostatics and polarizability, reproduces the experimentally observed high-resolution helical conformation and correctly reorients the amide-bond carbonyls into bifurcated hydrogen bonds. This simple modification of backbone torsional angles reconciles experimental and theoretical views to provide a unified view of amide three-centered hydrogen bonds as crucial components of protein helices. The reason why they have been overlooked by structural biologists depends on the small crankshaft-like changes in orientation of the amide bond that allows maintenance of the overall helical parameters (helix pitch (p) and residues per turn (n)). The Pauling 3.6(13) α-helix fits the high-resolution experimental data with the minor exception of the amide-carbonyl electron density, but the previously associated backbone torsional angles (Φ, Ψ) needed slight modification to be reconciled with three-atom centered H-bonds and multipole electrostatics. Thus, a new standard helix, the 3.6(13/10)-, Némethy- or N-helix, is proposed. Due to the use of constraints from

  19. High-Resolution Crystal Structures of Protein Helices Reconciled with Three-Centered Hydrogen Bonds and Multipole Electrostatics

    PubMed Central

    Kuster, Daniel J.; Liu, Chengyu; Fang, Zheng; Ponder, Jay W.; Marshall, Garland R.

    2015-01-01

    Theoretical and experimental evidence for non-linear hydrogen bonds in protein helices is ubiquitous. In particular, amide three-centered hydrogen bonds are common features of helices in high-resolution crystal structures of proteins. These high-resolution structures (1.0 to 1.5 Å nominal crystallographic resolution) position backbone atoms without significant bias from modeling constraints and identify Φ = -62°, ψ = -43 as the consensus backbone torsional angles of protein helices. These torsional angles preserve the atomic positions of α-β carbons of the classic Pauling α-helix while allowing the amide carbonyls to form bifurcated hydrogen bonds as first suggested by Némethy et al. in 1967. Molecular dynamics simulations of a capped 12-residue oligoalanine in water with AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications), a second-generation force field that includes multipole electrostatics and polarizability, reproduces the experimentally observed high-resolution helical conformation and correctly reorients the amide-bond carbonyls into bifurcated hydrogen bonds. This simple modification of backbone torsional angles reconciles experimental and theoretical views to provide a unified view of amide three-centered hydrogen bonds as crucial components of protein helices. The reason why they have been overlooked by structural biologists depends on the small crankshaft-like changes in orientation of the amide bond that allows maintenance of the overall helical parameters (helix pitch (p) and residues per turn (n)). The Pauling 3.613 α-helix fits the high-resolution experimental data with the minor exception of the amide-carbonyl electron density, but the previously associated backbone torsional angles (Φ, Ψ) needed slight modification to be reconciled with three-atom centered H-bonds and multipole electrostatics. Thus, a new standard helix, the 3.613/10-, Némethy- or N-helix, is proposed. Due to the use of constraints from monopole

  20. Fast iterative boundary element methods for high-frequency scattering problems in 3D elastodynamics

    NASA Astrophysics Data System (ADS)

    Chaillat, Stéphanie; Darbas, Marion; Le Louër, Frédérique

    2017-07-01

    The fast multipole method is an efficient technique to accelerate the solution of large scale 3D scattering problems with boundary integral equations. However, the fast multipole accelerated boundary element method (FM-BEM) is intrinsically based on an iterative solver. It has been shown that the number of iterations can significantly hinder the overall efficiency of the FM-BEM. The derivation of robust preconditioners for FM-BEM is now inevitable to increase the size of the problems that can be considered. The main constraint in the context of the FM-BEM is that the complete system is not assembled to reduce computational times and memory requirements. Analytic preconditioners offer a very interesting strategy by improving the spectral properties of the boundary integral equations ahead from the discretization. The main contribution of this paper is to combine an approximate adjoint Dirichlet to Neumann (DtN) map as an analytic preconditioner with a FM-BEM solver to treat Dirichlet exterior scattering problems in 3D elasticity. The approximations of the adjoint DtN map are derived using tools proposed in [40]. The resulting boundary integral equations are preconditioned Combined Field Integral Equations (CFIEs). We provide various numerical illustrations of the efficiency of the method for different smooth and non-smooth geometries. In particular, the number of iterations is shown to be completely independent of the number of degrees of freedom and of the frequency for convex obstacles.

  1. Multipole contribution from an off-axis orbit in an IR quadrupole and the consequences on the dynamic aperture

    NASA Astrophysics Data System (ADS)

    Sullivan, M.; Caspi, S.; Forest, E.; Robin, D.; Zholents, A.; Cai, Y.; Destaebler, H.; Donald, M.; Helm, R.; Irwin, J.

    1994-06-01

    The low-energy beam of the proposed PEP-II B factory enters the first quadrupole (Q1) after the interaction point off axis in order to separate the low-energy beam from the high-energy beam. The off-axis beam orbit in Q1 gives rise to significant feed-down terms from higher multipoles that originate from systematic effects and random fabrication errors. The authors study superconducting and permanent magnet designs of Q1, and look at the effect these different designs have on the dynamic aperture. Including a dipole field in a superconducting design allows one to offset the magnetic axis from the mechanical axis, thereby maintaining the separation of the beams while greatly reducing the feed-down effect. They illustrate relevant points of the discussion with tracking results for the PEP-II low-energy ring.

  2. Higher Order Multipole Potentials and Electrostatic Screening Effects on Cohesive Energy and Bulk Modulus of Metallic Nanoparticles

    NASA Astrophysics Data System (ADS)

    Barakat, T.

    2011-12-01

    Higher order multipole potentials and electrostatic screening effects are introduced to incorporate the dangling bonds on the surface of a metallic nanopaticle and to modify the coulomb like potential energy terms, respectively. The total interaction energy function for any metallic nanoparticle is represented in terms of two- and three-body potentials. The two-body part is described by dipole-dipole interaction potential, and in the three-body part, triple-dipole (DDD) and dipole-dipole-quadrupole (DDQ) terms are included. The size-dependent cohesive energy and bulk modulus are observed to decrease with decreasing sizes, a result which is in good agreement with the experimental values of Mo and W nanoparticles.

  3. Some Considerations on Simple Non-Linear Magnetic Analysis-Based Optimum Design of Multi-Pole Permanent Magnet Machines

    NASA Astrophysics Data System (ADS)

    Kano, Yoshiaki; Kosaka, Takashi; Matsui, Nobuyuki

    This paper presents a simple non-linear magnetic analysis-based optimum design of a multi-pole permanent magnet machine as an assistant design tool of 3D-FEM. The proposed analysis is based on the equivalent magnetic circuit and the air gap permeance model between the stator and rotor teeth of the motor, taking into account the local magnetic saturation in the pointed end of teeth. The availability of the proposed analysis is verified by comparing with 3D-FEM analysis from the standpoints of the torque calculation accuracy for the variations of design free parameter and the computation time. After verification, the proposed analysis-based optimum design of the dimensions of permanent magnet is examined, by which the minimization of magnet volume is realized while keeping torque/current ratio at the specified value.

  4. The impact of new polarization data from Bonn, Mainz and Jefferson Laboratory on $\\gamma p \\rightarrow \\pi N$ multipoles

    SciTech Connect

    Anisovich, A. V.; Beck, R.; Döring, M.; Gottschall, M.; Hartmann, J.; Kashevarov, V.; Klempt, E.; Nikonov, V.; Ostrick, M.; Ronchen, D.; Sarantsev, A.; Strakovsky, I.; Thiel, A.; Tiator, L.; Thoma, U.; Workman, R.; Wunderlich, Y.; MeiBner, Ulf -G.

    2016-09-16

    New data on pion-photoproduction off the proton have been included in the partial wave analyses Bonn-Gatchina and SAID and in the dynamical coupled-channel approach Julich-Bonn. All reproduce the recent new data well: the double polarization data for E, G, H, P and T in $\\gamma p \\to \\pi^0 p$ from ELSA, the beam asymmetry $\\Sigma$ for $\\gamma p \\to \\pi^0 p$ and $\\pi^+ n$ from Jefferson Laboratory, and the precise new differential cross section and beam asymmetry data $\\Sigma$ for $\\gamma p \\to \\pi^0 p$ from MAMI. The new fit results for the multipoles are compared with predictions not taking into account the new data. Lastly, the mutual agreement is improved considerably but still far from being perfect.

  5. The impact of new polarization data from Bonn, Mainz and Jefferson Laboratory on $$\\gamma p \\rightarrow \\pi N$$ multipoles

    DOE PAGES

    Anisovich, A. V.; Beck, R.; Döring, M.; ...

    2016-09-16

    New data on pion-photoproduction off the proton have been included in the partial wave analyses Bonn-Gatchina and SAID and in the dynamical coupled-channel approach Julich-Bonn. All reproduce the recent new data well: the double polarization data for E, G, H, P and T inmore » $$\\gamma p \\to \\pi^0 p$$ from ELSA, the beam asymmetry $$\\Sigma$$ for $$\\gamma p \\to \\pi^0 p$$ and $$\\pi^+ n$$ from Jefferson Laboratory, and the precise new differential cross section and beam asymmetry data $$\\Sigma$$ for $$\\gamma p \\to \\pi^0 p$$ from MAMI. The new fit results for the multipoles are compared with predictions not taking into account the new data. Lastly, the mutual agreement is improved considerably but still far from being perfect.« less

  6. Generalization of the optical theorem for an arbitrary multipole in the presence of a transparent half-space

    NASA Astrophysics Data System (ADS)

    Eremin, Yu. A.; Sveshnikov, A. G.

    2017-07-01

    The optical theorem is generalized to the case of excitation of a local inhomogeneity introduced in a transparent substrate by a multipole of arbitrary order. It is shown that, to calculate the generalized extinction cross section, it is sufficient to calculate the derivatives of the scattered field at a single point by adding a constant and a definite integral. Apart from general scientific interest, the proposed generalization makes it possible to calculate the absorption cross section by subtracting the scattering cross section from the extinction cross section. The latter fact is important, because the scattered field in the far zone contains no Sommerfeld integrals. In addition, the proposed generalization allows one to test computer modules for the case where a lossless inhomogeneity is considered.

  7. Implementation and application of a novel 2D magnetic twisting cytometry based on multi-pole electromagnet.

    PubMed

    Chen, La; Maybeck, Vanessa; Offenhäusser, Andreas; Krause, Hans-Joachim

    2016-06-01

    We implemented a novel 2D magnetic twisting cytometry (MTC) based on a previously reported multi-pole high permeability electromagnet, in which both the strength and direction of the twisting field can be controlled. Thanks to the high performance twisting electromagnet and the heterodyning technology, the measurement frequency has been extended to the 1 kHz range. In order to obtain high remanence of the ferromagnetic beads, a separate electromagnet with feedback control was adopted for the high magnetic field polarization. Our setup constitutes the first instrument which can be operated both in MTC mode and in magnetic tweezers (MT) mode. In this work, the mechanical properties of HL-1 cardiomyocytes were characterized in MTC mode. Both anisotropy and log-normal distribution of cell stiffness were observed, which agree with our previous results measured in MT mode. The response from these living cells at different frequencies can be fitted very well by the soft glassy rheology model.

  8. Active Plasma Resonance Spectroscopy: Evaluation of a fluiddynamic-model of the planar multipole resonance probe using functional analytic methods

    NASA Astrophysics Data System (ADS)

    Friedrichs, Michael; Brinkmann, Ralf Peter; Oberrath, Jens

    2016-09-01

    Measuring plasma parameters, e.g. electron density and electron temperature, is an important procedure to verify the stability and behavior of a plasma process. For this purpose the multipole resonance probe (MRP) represents a satisfying solution to measure the electron density. However the influence of the probe on the plasma through its physical presence makes it unattractive for some processes in industrial application. A solution to combine the benefits of the spherical MRP with the ability to integrate the probe into the plasma reactor is introduced by the planar model of the MRP. By coupling the model of the cold plasma with the maxwell equations for electrostatics an analytical model for the admittance of the plasma is derivated, adjusted to cylindrical geometry and solved analytically for the planar MRP using functional analytic methods.

  9. The impact of new polarization data from Bonn, Mainz and Jefferson Laboratory on $\\gamma p \\rightarrow \\pi N$ multipoles

    SciTech Connect

    Anisovich, A. V.; Beck, R.; Döring, M.; Gottschall, M.; Hartmann, J.; Kashevarov, V.; Klempt, E.; Nikonov, V.; Ostrick, M.; Ronchen, D.; Sarantsev, A.; Strakovsky, I.; Thiel, A.; Tiator, L.; Thoma, U.; Workman, R.; Wunderlich, Y.; MeiBner, Ulf -G.

    2016-09-16

    New data on pion-photoproduction off the proton have been included in the partial wave analyses Bonn-Gatchina and SAID and in the dynamical coupled-channel approach Julich-Bonn. All reproduce the recent new data well: the double polarization data for E, G, H, P and T in $\\gamma p \\to \\pi^0 p$ from ELSA, the beam asymmetry $\\Sigma$ for $\\gamma p \\to \\pi^0 p$ and $\\pi^+ n$ from Jefferson Laboratory, and the precise new differential cross section and beam asymmetry data $\\Sigma$ for $\\gamma p \\to \\pi^0 p$ from MAMI. The new fit results for the multipoles are compared with predictions not taking into account the new data. Lastly, the mutual agreement is improved considerably but still far from being perfect.

  10. Influence of the multipole order of the source on the decay of an inertial wave beam in a rotating fluid

    SciTech Connect

    Machicoane, Nathanaël; Cortet, Pierre-Philippe; Moisy, Frédéric; Voisin, Bruno

    2015-06-15

    We analyze theoretically and experimentally the far-field viscous decay of a two-dimensional inertial wave beam emitted by a harmonic line source in a rotating fluid. By identifying the relevant conserved quantities along the wave beam, we show how the beam structure and decay exponent are governed by the multipole order of the source. Two wavemakers are considered experimentally, a pulsating and an oscillating cylinder, aiming to produce a monopole and a dipole source, respectively. The relevant conserved quantity which discriminates between these two sources is the instantaneous flow rate along the wave beam, which is non-zero for the monopole and zero for the dipole. For each source, the beam structure and decay exponent, measured using particle image velocimetry, are in good agreement with the predictions.

  11. Fast approximate stochastic tractography.

    PubMed

    Iglesias, Juan Eugenio; Thompson, Paul M; Liu, Cheng-Yi; Tu, Zhuowen

    2012-01-01

    Many different probabilistic tractography methods have been proposed in the literature to overcome the limitations of classical deterministic tractography: (i) lack of quantitative connectivity information; and (ii) robustness to noise, partial volume effects and selection of seed region. However, these methods rely on Monte Carlo sampling techniques that are computationally very demanding. This study presents an approximate stochastic tractography algorithm (FAST) that can be used interactively, as opposed to having to wait several minutes to obtain the output after marking a seed region. In FAST, tractography is formulated as a Markov chain that relies on a transition tensor. The tensor is designed to mimic the features of a well-known probabilistic tractography method based on a random walk model and Monte-Carlo sampling, but can also accommodate other propagation rules. Compared to the baseline algorithm, our method circumvents the sampling process and provides a deterministic solution at the expense of partially sacrificing sub-voxel accuracy. Therefore, the method is strictly speaking not stochastic, but provides a probabilistic output in the spirit of stochastic tractography methods. FAST was compared with the random walk model using real data from 10 patients in two different ways: 1. the probability maps produced by the two methods on five well-known fiber tracts were directly compared using metrics from the image registration literature; and 2. the connectivity measurements between different regions of the brain given by the two methods were compared using the correlation coefficient ρ. The results show that the connectivity measures provided by the two algorithms are well-correlated (ρ = 0.83), and so are the probability maps (normalized cross correlation 0.818 ± 0.081). The maps are also qualitatively (i.e., visually) very similar. The proposed method achieves a 60x speed-up (7 s vs. 7 min) over the Monte Carlo sampling scheme, therefore

  12. FAST: FAST Analysis of Sequences Toolbox

    PubMed Central

    Lawrence, Travis J.; Kauffman, Kyle T.; Amrine, Katherine C. H.; Carper, Dana L.; Lee, Raymond S.; Becich, Peter J.; Canales, Claudia J.; Ardell, David H.

    2015-01-01

    FAST (FAST Analysis of Sequences Toolbox) provides simple, powerful open source command-line tools to filter, transform, annotate and analyze biological sequence data. Modeled after the GNU (GNU's Not Unix) Textutils such as grep, cut, and tr, FAST tools such as fasgrep, fascut, and fastr make it easy to rapidly prototype expressive bioinformatic workflows in a compact and generic command vocabulary. Compact combinatorial encoding of data workflows with FAST commands can simplify the documentation and reproducibility of bioinformatic protocols, supporting better transparency in biological data science. Interface self-consistency and conformity with conventions of GNU, Matlab, Perl, BioPerl, R, and GenBank help make FAST easy and rewarding to learn. FAST automates numerical, taxonomic, and text-based sorting, selection and transformation of sequence records and alignment sites based on content, index ranges, descriptive tags, annotated features, and in-line calculated analytics, including composition and codon usage. Automated content- and feature-based extraction of sites and support for molecular population genetic statistics make FAST useful for molecular evolutionary analysis. FAST is portable, easy to install and secure thanks to the relative maturity of its Perl and BioPerl foundations, with stable releases posted to CPAN. Development as well as a publicly accessible Cookbook and Wiki are available on the FAST GitHub repository at https://github.com/tlawrence3/FAST. The default data exchange format in FAST is Multi-FastA (specifically, a restriction of BioPerl FastA format). Sanger and Illumina 1.8+ FastQ formatted files are also supported. FAST makes it easier for non-programmer biologists to interactively investigate and control biological data at the speed of thought. PMID:26042145

  13. CMB quadrupole suppression. II. The early fast roll stage

    NASA Astrophysics Data System (ADS)

    Boyanovsky, D.; de Vega, H. J.; Sanchez, N. G.

    2006-12-01

    Within the effective field theory of inflation, an initialization of the classical dynamics of the inflaton with approximate equipartition between the kinetic and potential energy of the inflaton leads to a brief fast roll stage that precedes the slow roll regime. The fast roll stage leads to an attractive potential in the wave equations for the mode functions of curvature and tensor perturbations. The evolution of the inflationary perturbations is equivalent to the scattering by this potential and a useful dictionary between the scattering data and observables is established. Implementing methods from scattering theory we prove that this attractive potential leads to a suppression of the quadrupole moment for CMB and B-mode angular power spectra. The scale of the potential is determined by the Hubble parameter during slow roll. Within the effective field theory of inflation at the grand unification (GUT) energy scale we find that if inflation lasts a total number of e-folds Ntot˜59, there is a 10% 20% suppression of the CMB quadrupole and about 2% 4% suppression of the tensor quadrupole. The suppression of higher multipoles is smaller, falling off as 1/l2. The suppression is much smaller for Ntot>59, therefore if the observable suppression originates in the fast roll stage, there is the upper bound Ntot˜59.

  14. CMB quadrupole suppression. II. The early fast roll stage

    SciTech Connect

    Boyanovsky, D.; Vega, H. J. de; Sanchez, N. G.

    2006-12-15

    Within the effective field theory of inflation, an initialization of the classical dynamics of the inflaton with approximate equipartition between the kinetic and potential energy of the inflaton leads to a brief fast roll stage that precedes the slow roll regime. The fast roll stage leads to an attractive potential in the wave equations for the mode functions of curvature and tensor perturbations. The evolution of the inflationary perturbations is equivalent to the scattering by this potential and a useful dictionary between the scattering data and observables is established. Implementing methods from scattering theory we prove that this attractive potential leads to a suppression of the quadrupole moment for CMB and B-mode angular power spectra. The scale of the potential is determined by the Hubble parameter during slow roll. Within the effective field theory of inflation at the grand unification (GUT) energy scale we find that if inflation lasts a total number of e-folds N{sub tot}{approx}59, there is a 10%-20% suppression of the CMB quadrupole and about 2%-4% suppression of the tensor quadrupole. The suppression of higher multipoles is smaller, falling off as 1/l{sup 2}. The suppression is much smaller for N{sub tot}>59, therefore if the observable suppression originates in the fast roll stage, there is the upper bound N{sub tot}{approx}59.

  15. Fast superposition T-matrix solution for clusters with arbitrarily-shaped constituent particles

    NASA Astrophysics Data System (ADS)

    Markkanen, Johannes; Yuffa, Alex J.

    2017-03-01

    A fast superposition T-matrix solution is formulated for electromagnetic scattering by a collection of arbitrarily-shaped inhomogeneous particles. The T-matrices for individual constituents are computed by expanding the Green's dyadic in the spherical vector wave functions and formulating a volume integral equation, where the equivalent electric current is the unknown and the spherical vector wave functions are treated as excitations. Furthermore, the volume integral equation and the superposition T-matrix are accelerated by the precorrected-FFT algorithm and the fast multipole algorithm, respectively. The approach allows for an efficient scattering analysis of the clusters and aggregates consisting of a large number of arbitrarily-shaped inhomogeneous particles.

  16. Grape colour phenotyping: development of a method based on the reflectance spectrum.

    PubMed

    Rustioni, Laura; Basilico, Roberto; Fiori, Simone; Leoni, Alessandra; Maghradze, David; Failla, Osvaldo

    2013-01-01

    The colour of fruit is an important quality factor for cultivar classification and phenotyping techniques. Besides the subjective visual evaluation, new instruments and techniques can be used. This work aims at developping an objective, fast, easy and non-destructive method as a useful support for evaluating grapes' colour under different cultural and environmental conditions, as well as for breeding process and germplasm evaluation, supporting the plant characterization and the biodiversity preservation. Colours of 120 grape varieties were studied using reflectance spectra. The classification was realized using cluster and discriminant analysis. Reflectance of the whole berries surface was also compared with absorption properties of single skin extracts. A phenotyping method based on the reflectance spectra was developed, producing reliable colour classifications. A cultivar-independent index for pigment content evaluation has also been obtained. This work allowed the classification of the berry colour using an objective method. Copyright © 2013 John Wiley & Sons, Ltd.

  17. An improvement over an image encryption method based on total shuffling

    NASA Astrophysics Data System (ADS)

    Eslami, Ziba; Bakhshandeh, Atieh

    2013-01-01

    Confidentiality is an important issue in transmitting digital images over public networks such as the Internet. Image encryption is a useful solution to achieve confidentiality. Among existing encryption schemes, chaos-based approach has suggested fast, efficient and highly secure algorithms. Recently an efficient image encryption method based on chaos and permutation-diffusion architecture is suggested in [G. Zhang, Q. Liu, Opt. Commun. 284 (2011) 2775-2780]. However, the plain-text sensitivity, as reported by the authors, is not satisfying and it is recommended to iterate the algorithm more than twice to get a good ability to resist differential attack. The aim of this paper is to promote the plain-text sensitivity of their approach. As a result, the diffusion performance is significantly enhanced and the overall security of the image cryptosystem is improved. Results of various analyses and computer simulations confirm that the new algorithm has high security and is suitable for practical image encryption.

  18. Numerical simulation for optimization of multipole permanent magnets of multicusp ion source

    NASA Astrophysics Data System (ADS)

    Hosseinzadeh, M.; Afarideh, H.

    2014-01-01

    A new ion source will be designed and manufactured for the CYCLONE30 commercial cyclotron with a much advanced performance compared with the previous one. The newly designed ion source has more plasma density, which is designed to deliver an H- beam at 30 keV. In this paper numerical simulation of the magnetic flux density from permanent magnet used for a multicusp ion source, plasma confinement and trapping of fast electrons by the magnetic field has been performed to optimize the number of magnets confining the plasma. A code has been developed to fly electrons in the magnetic field to evaluate the mean life of electrons in plasma in different magnetic conditions to have a better evaluation and comparison of density in different cases. The purpose of this design is to recapture more energetic electrons with permanent magnets. Performance simulations of the optimized ion source show considerable improvement over reported one by IBA.

  19. Discontinuous Galerkin method based on non-polynomial approximation spaces

    SciTech Connect

    Yuan Ling . E-mail: lyuan@dam.brown.edu; Shu Chiwang . E-mail: shu@dam.brown.edu

    2006-10-10

    In this paper, we develop discontinuous Galerkin (DG) methods based on non-polynomial approximation spaces for numerically solving time dependent hyperbolic and parabolic and steady state hyperbolic and elliptic partial differential equations (PDEs). The algorithm is based on approximation spaces consisting of non-polynomial elementary functions such as exponential functions, trigonometric functions, etc., with the objective of obtaining better approximations for specific types of PDEs and initial and boundary conditions. It is shown that L {sup 2} stability and error estimates can be obtained when the approximation space is suitably selected. It is also shown with numerical examples that a careful selection of the approximation space to fit individual PDE and initial and boundary conditions often provides more accurate results than the DG methods based on the polynomial approximation spaces of the same order of accuracy.

  20. [Reconstituting evaluation methods based on both qualitative and quantitative paradigms].

    PubMed

    Miyata, Hiroaki; Okubo, Suguru; Yoshie, Satoru; Kai, Ichiro

    2011-01-01

    Debate about the relationship between quantitative and qualitative paradigms is often muddled and confusing and the clutter of terms and arguments has resulted in the concepts becoming obscure and unrecognizable. In this study we conducted content analysis regarding evaluation methods of qualitative healthcare research. We extracted descriptions on four types of evaluation paradigm (validity/credibility, reliability/credibility, objectivity/confirmability, and generalizability/transferability), and classified them into subcategories. In quantitative research, there has been many evaluation methods based on qualitative paradigms, and vice versa. Thus, it might not be useful to consider evaluation methods of qualitative paradigm are isolated from those of quantitative methods. Choosing practical evaluation methods based on the situation and prior conditions of each study is an important approach for researchers.

  1. Fusion Segmentation Method Based on Fuzzy Theory for Color Images

    NASA Astrophysics Data System (ADS)

    Zhao, J.; Huang, G.; Zhang, J.

    2017-09-01

    The image segmentation method based on two-dimensional histogram segments the image according to the thresholds of the intensity of the target pixel and the average intensity of its neighborhood. This method is essentially a hard-decision method. Due to the uncertainties when labeling the pixels around the threshold, the hard-decision method can easily get the wrong segmentation result. Therefore, a fusion segmentation method based on fuzzy theory is proposed in this paper. We use membership function to model the uncertainties on each color channel of the color image. Then, we segment the color image according to the fuzzy reasoning. The experiment results show that our proposed method can get better segmentation results both on the natural scene images and optical remote sensing images compared with the traditional thresholding method. The fusion method in this paper can provide new ideas for the information extraction of optical remote sensing images and polarization SAR images.

  2. Relative binding orientations of adenosine A1 receptor ligands — A test case for Distributed Multipole Analysis in medicinal chemistry

    NASA Astrophysics Data System (ADS)

    van der Wenden, Eleonora M.; Price, Sarah L.; Apaya, Robert P.; IJzerman, Adriaan P.; Soudijn, Willem

    1995-02-01

    The electrostatic properties of adenosine-based agonists and xanthine-based antagonists for the adenosine A1 receptor were used to assess various proposals for their relative orientation in the unknown binding site. The electrostatic properties were calculated from distributed multipole representations of SCF wavefunctions. A range of methods of assessing the electrostatic similarity of the ligands were used in the comparison. One of the methods, comparing the sign of the potential around the two molecules, gave inconclusive results. The other approaches, however, provided a mutually complementary and consistent picture of the electrostatic similarity and dissimilarity of the molecules in the three proposed relative orientations. This was significantly different from the results obtained previously with MOPAC AM1 point charges. In the standard model overlay, where the aromatic nitrogen atoms of both agonists and antagonists are in the same position relative to the binding site, the electrostatic potentials are so dissimilar that binding to the same receptor site is highly unlikely. Overlaying the N6-region of adenosine with that near C8 of theophylline (the N6-C8 model) produces the greatest similarity in electrostatic properties for these ligands. However, N6-cyclopentyladenosine (CPA) and 1,3-dipropyl-8-cyclopentylxanthine (DPCPX) show greater electrostatic similarity when the aromatic rings are superimposed according to the flipped model, in which the xanthine ring is rotated around its horizontal axis. This difference is mainly attributed to the change in conformation of N6-substituted adenosines and could result in a different orientation for theophylline and DPCPX within the receptor binding site. However, it is more likely that DPCPX also binds according to the N6-C8 model, as this model gives the best steric overlay and would be favoured by the lipophilic forces, provided that the binding site residues could accommodate the different electrostatic

  3. Acoustic multipole sources for the regularized lattice Boltzmann method: Comparison with multiple-relaxation-time models in the inviscid limit.

    PubMed

    Zhuo, Congshan; Sagaut, Pierre

    2017-06-01

    In this paper, a variant of the acoustic multipole source (AMS) method is proposed within the framework of the lattice Boltzmann method. A quadrupole term is directly included in the stress system (equilibrium momentum flux), and the dependency of the quadrupole source in the inviscid limit upon the fortuitous discretization error reported in the works of E. M. Viggen [Phys. Rev. E 87, 023306 (2013)PLEEE81539-375510.1103/PhysRevE.87.023306] is removed. The regularized lattice Boltzmann (RLB) method with this variant AMS method is presented for the 2D and 3D acoustic problems in the inviscid limit, and without loss of generality, the D3Q19 model is considered in this work. To assess the accuracy and the advantage of the RLB scheme with this AMS for acoustic point sources, the numerical investigations and comparisons with the multiple-relaxation-time (MRT) models and the analytical solutions are performed on the 2D and 3D acoustic multipole point sources in the inviscid limit, including monopoles, x dipoles, and xx quadrupoles. From the present results, the good precision of this AMS method is validated, and the RLB scheme exhibits some superconvergence properties for the monopole sources compared with the MRT models, and both the RLB and MRT models have the same accuracy for the simulations of acoustic dipole and quadrupole sources. To further validate the capability of the RLB scheme with AMS, another basic acoustic problem, the acoustic scattering from a solid cylinder presented at the Second Computational Aeroacoustics Workshop on Benchmark Problems, is numerically considered. The directivity pattern of the acoustic field is computed at r=7.5; the present results agree well with the exact solutions. Also, the effects of slip and no-slip wall treatments within the regularized boundary condition on this pure acoustic scattering problem are tested, and compared with the exact solution, the slip wall treatment can present a better result. All simulations demonstrate

  4. Acoustic multipole sources for the regularized lattice Boltzmann method: Comparison with multiple-relaxation-time models in the inviscid limit

    NASA Astrophysics Data System (ADS)

    Zhuo, Congshan; Sagaut, Pierre

    2017-06-01

    In this paper, a variant of the acoustic multipole source (AMS) method is proposed within the framework of the lattice Boltzmann method. A quadrupole term is directly included in the stress system (equilibrium momentum flux), and the dependency of the quadrupole source in the inviscid limit upon the fortuitous discretization error reported in the works of E. M. Viggen [Phys. Rev. E 87, 023306 (2013), 10.1103/PhysRevE.87.023306] is removed. The regularized lattice Boltzmann (RLB) method with this variant AMS method is presented for the 2D and 3D acoustic problems in the inviscid limit, and without loss of generality, the D3Q19 model is considered in this work. To assess the accuracy and the advantage of the RLB scheme with this AMS for acoustic point sources, the numerical investigations and comparisons with the multiple-relaxation-time (MRT) models and the analytical solutions are performed on the 2D and 3D acoustic multipole point sources in the inviscid limit, including monopoles, x dipoles, and x x quadrupoles. From the present results, the good precision of this AMS method is validated, and the RLB scheme exhibits some superconvergence properties for the monopole sources compared with the MRT models, and both the RLB and MRT models have the same accuracy for the simulations of acoustic dipole and quadrupole sources. To further validate the capability of the RLB scheme with AMS, another basic acoustic problem, the acoustic scattering from a solid cylinder presented at the Second Computational Aeroacoustics Workshop on Benchmark Problems, is numerically considered. The directivity pattern of the acoustic field is computed at r =7.5 ; the present results agree well with the exact solutions. Also, the effects of slip and no-slip wall treatments within the regularized boundary condition on this pure acoustic scattering problem are tested, and compared with the exact solution, the slip wall treatment can present a better result. All simulations demonstrate that the

  5. FSM model correlation identification method based on invert-repeated m-sequence

    NASA Astrophysics Data System (ADS)

    Lei, Luo-lan; Wang, Qiang

    2014-09-01

    Fast steering mirror (FSM) is one of the most important components in electro-optical tracking system and access to FSM model is the basis for controlling and fault diagnosis. This paper presented a correlation identification method based on Invert-Repeated m-sequence which can be used in the electro-optical tracking system to achieve the model of FSM under low sampling rate. Firstly, this article discussed the properties of the Invert-Repeated m-sequence and program implemented in matlab language, then analyzed the principle of correlation identification method based on Invert-Repeated m-sequence by utilizing Wiener-Hopf equation which is simple to achieve with strong anti-jamming capability and small perturbations on the system. Finally, a FSM model with the experiment data got by Dynamic Signal Analyzer was built in Matlab/Simulink and identified by the method mentioned in the paper. The experiment showed that correlation identification method which has certain actual application value, based on Invert-Repeated m-sequence can obtain more accurate recognition results even if the FSM system's output signal contained large variance noise.

  6. Fast algorithm for transient current through open quantum systems

    NASA Astrophysics Data System (ADS)

    Cheung, King Tai; Fu, Bin; Yu, Zhizhou; Wang, Jian

    2017-03-01

    Transient current calculation is essential to study the response time and capture the peak transient current for preventing meltdown of nanochips in nanoelectronics. Its calculation is known to be extremely time consuming with the best scaling T N3 where N is the dimension of the device and T is the number of time steps. The dynamical response of the system is usually probed by sending a steplike pulse and monitoring its transient behavior. Here, we provide a fast algorithm to study the transient behavior due to the steplike pulse. This algorithm consists of two parts: algorithm I reduces the computational complexity to T0N3 for large systems as long as T fast multipole technique and achieves scaling T0N3 whenever T

  7. Fast time variations of supernova neutrino fluxes and their detectability

    SciTech Connect

    Lund, Tina; Marek, Andreas; Janka, Hans-Thomas; Lunardini, Cecilia; Raffelt, Georg

    2010-09-15

    In the delayed explosion scenario of core-collapse supernovae, the accretion phase shows pronounced convective overturns and a low-multipole hydrodynamic instability, the standing accretion shock instability. These effects imprint detectable fast time variations on the emerging neutrino flux. Among existing detectors, IceCube is best suited to this task, providing an event rate of {approx}1000 ms{sup -1} during the accretion phase for a fiducial SN distance of 10 kpc, comparable to what could be achieved with a megaton water Cherenkov detector. If the standing accretion shock instability activity lasts for several hundred ms, a Fourier component with an amplitude of 1% of the average signal clearly sticks out from the shot noise. We analyze in detail the output of axially symmetric hydrodynamical simulations that predict much larger amplitudes up to frequencies of a few hundred Hz. If these models are roughly representative for realistic SNe, fast time variations of the neutrino signal are easily detectable in IceCube or future megaton-class instruments. We also discuss the information that could be deduced from such a measurement about the physics in the SN core and the explosion mechanism of the SN.

  8. A chest-shape target automatic detection method based on Deformable Part Models

    NASA Astrophysics Data System (ADS)

    Zhang, Mo; Jin, Weiqi; Li, Li

    2016-10-01

    Automatic weapon platform is one of the important research directions at domestic and overseas, it needs to accomplish fast searching for the object to be shot under complex background. Therefore, fast detection for given target is the foundation of further task. Considering that chest-shape target is common target of shoot practice, this paper treats chestshape target as the target and studies target automatic detection method based on Deformable Part Models. The algorithm computes Histograms of Oriented Gradient(HOG) features of the target and trains a model using Latent variable Support Vector Machine(SVM); In this model, target image is divided into several parts then we can obtain foot filter and part filters; Finally, the algorithm detects the target at the HOG features pyramid with method of sliding window. The running time of extracting HOG pyramid with lookup table can be shorten by 36%. The result indicates that this algorithm can detect the chest-shape target in natural environments indoors or outdoors. The true positive rate of detection reaches 76% with many hard samples, and the false positive rate approaches 0. Running on a PC (Intel(R)Core(TM) i5-4200H CPU) with C++ language, the detection time of images with the resolution of 640 × 480 is 2.093s. According to TI company run library about image pyramid and convolution for DM642 and other hardware, our detection algorithm is expected to be implemented on hardware platform, and it has application prospect in actual system.

  9. Fast data parallel polygon rendering

    SciTech Connect

    Ortega, F.A.; Hansen, C.D.

    1993-09-01

    This paper describes a parallel method for polygonal rendering on a massively parallel SIMD machine. This method, based on a simple shading model, is targeted for applications which require very fast polygon rendering for extremely large sets of polygons such as is found in many scientific visualization applications. The algorithms described in this paper are incorporated into a library of 3D graphics routines written for the Connection Machine. The routines are implemented on both the CM-200 and the CM-5. This library enables a scientists to display 3D shaded polygons directly from a parallel machine without the need to transmit huge amounts of data to a post-processing rendering system.

  10. Modeling of piezoelectric energy extraction in a thermoacoustic engine with multi-pole time-domain impedance

    NASA Astrophysics Data System (ADS)

    Lin, Jeffrey; Scalo, Carlo; Hesselink, Lambertus

    2015-11-01

    We have carried out the first high-fidelity Navier-Stokes simulation of a complete thermoacoustic engine with piezoelectric energy extraction. The standing-wave thermoacoustic piezoelectric (TAP) engine model comprises a 51 cm long cylindrical resonator, containing a thermoacoustic stack on one end and capped by a PZT-5A piezoelectric diaphragm on the other end, tuned to the frequency of the thermoacoustically-amplified mode (388 Hz). A multi-pole broadband time-domain impedance model has been adopted to accurately simulate the measured electromechanical properties of the piezoelectric diaphragm. Simulations are first carried out from quasi-quiescent conditions to a limit cycle, with varying temperature gradients and stack configurations. Stack geometry and boundary layers are fully resolved. Acoustic energy extraction is then activated, achieving a new limit cycle at lower pressure amplitudes. The scaling of the modeled electrical power output and attainable thermal-to-electric energy conversion efficiencies are discussed. Limitations of extending a quasi-one-dimensional linear approximation based on Rott's theory to a (low amplitude) limit cycle are discussed, as well as nonlinear effects such as thermoacoustic energy transport and viscous dissipation.

  11. Characterization of low-pressure microwave and radio frequency discharges in oxygen applying optical emission spectroscopy and multipole resonance probe

    NASA Astrophysics Data System (ADS)

    Steves, Simon; Styrnoll, Tim; Mitschker, Felix; Bienholz, Stefan; Nikita, Bibinov; Awakowicz, Peter

    2013-11-01

    Optical emission spectroscopy (OES) and multipole resonance probe (MRP) are adopted to characterize low-pressure microwave (MW) and radio frequency (RF) discharges in oxygen. In this context, both discharges are usually applied for the deposition of permeation barrier SiOx films on plastic foils or the inner surface of plastic bottles. For technological reasons the MW excitation is modulated and a continuous wave (cw) RF bias is used. The RF voltage produces a stationary low-density plasma, whereas the high-density MW discharge is pulsed. For the optimization of deposition process and the quality of the deposited barrier films, plasma conditions are characterized using OES and MRP. To simplify the comparison of applied diagnostics, both MW and RF discharges are studied separately in cw mode. The OES and MRP diagnostic methods complement each other and provide reliable information about electron density and electron temperature. In the MW case, electron density amounts to ne = (1.25 ± 0.26) × 1017 m-3, and kTe to 1.93 ± 0.20 eV, in the RF case ne = (6.8 ± 1.8)×1015 m-3 and kTe = 2.6 ± 0.35 eV. The corresponding gas temperatures are 760±40 K and 440±20 K.

  12. Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

    SciTech Connect

    Tao, Jianmin; Rappe, Andrew M.

    2016-01-21

    Due to the absence of the long-range van der Waals (vdW) interaction, conventional density functional theory (DFT) often fails in the description of molecular complexes and solids. In recent years, considerable progress has been made in the development of the vdW correction. However, the vdW correction based on the leading-order coefficient C{sub 6} alone can only achieve limited accuracy, while accurate modeling of higher-order coefficients remains a formidable task, due to the strong non-additivity effect. Here, we apply a model dynamic multipole polarizability within a modified single-frequency approximation to calculate C{sub 8} and C{sub 10} between small molecules. We find that the higher-order vdW coefficients from this model can achieve remarkable accuracy, with mean absolute relative deviations of 5% for C{sub 8} and 7% for C{sub 10}. Inclusion of accurate higher-order contributions in the vdW correction will effectively enhance the predictive power of DFT in condensed matter physics and quantum chemistry.

  13. Dependence of the probabilities of the electric-multipole electron transitions in W{sup 24+} on multipolarity

    SciTech Connect

    Gaigalas, Gediminas; Rudzikas, Zenonas; Rynkun, Pavel; Alkauskas, Andrius

    2011-03-15

    Usually it is accepted that the probabilities of the electric-multipole electron transitions are rapidly decreasing functions of their multipolarity. Therefore while calculating the probabilities of electronic transitions between the configurations of certain chosen parities, it seems sufficient to take into account the first nonzero term, i.e., to consider the electron transitions of lowest multipolarity permitted by the exact selection rules. This paper aims at verifying this assumption on the example of electric-octupole transitions in W{sup 24+} ion. For this purpose the large-scale multiconfiguration Hartree-Fock and Dirac-Fock calculations have been performed for the configurations [Kr]4d{sup 10}4f{sup 4} and [Kr]4d{sup 10}4f{sup 3}5s energy levels of W{sup 24+} ion. The relativistic corrections were taken into account in the quasirelativistic Breit-Pauli and fully relativistic Breit (taking into account QED effects) approximations. The role of correlation, relativistic, and QED corrections is discussed. Line strengths, oscillator strengths, and transition probabilities in Coulomb and Babushkin gauges are presented for E1 and E3 transitions among these levels.

  14. Dipole and multipole models of dielectrophoresis for a non-negligible particle size-simulations and experiments.

    PubMed

    Michálek, Tomáš; Zemánek, Jiří

    2017-03-16

    Mathematical models of dielectrophoresis play an important role in the design of experiments, analysis of results, and even operation of some devices. In this paper, we test the accuracy of existing models in both simulations and laboratory experiments. We test the accuracy of the most common model that involves a point-dipole approximation of the induced field, when the small-particle assumption is broken. In simulations, comparisons against a model based on the Maxwell stress tensor show that even the point-dipole approximation provides good results for a large particle close to the electrodes. In addition, we study a refinement of the model offered by multipole approximations (quadrupole, and octupole). We also show that the voltages on the electrodes influence the error of the model because they affect the positions of the field nulls and the nulls of the higher-order derivatives. Experiments with a parallel electrode array and a polystyrene microbead reveal that the models predict the force with an error that cannot be eliminated even with the most accurate model. Nonetheless, it is acceptable for some purposes such as a model-based control system design. This article is protected by copyright. All rights reserved.

  15. Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

    NASA Astrophysics Data System (ADS)

    Bereau, Tristan; von Lilienfeld, O. Anatole

    2014-07-01

    We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine—intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple 1/R6 correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol.

  16. Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

    SciTech Connect

    Bereau, Tristan; Lilienfeld, O. Anatole von

    2014-07-21

    We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine—intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple 1/R{sup 6} correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol.

  17. Acid-fast stain

    MedlinePlus

    ... this page: //medlineplus.gov/ency/article/003766.htm Acid-fast stain To use the sharing features on this page, please enable JavaScript. The acid-fast stain is a laboratory test that determines ...

  18. Fast food (image)

    MedlinePlus

    Fast foods are quick, reasonably priced, and readily available alternatives to home cooking. While convenient and economical for a busy lifestyle, fast foods are typically high in calories, fat, saturated ...

  19. A online credit evaluation method based on AHP and SPA

    NASA Astrophysics Data System (ADS)

    Xu, Yingtao; Zhang, Ying

    2009-07-01

    Online credit evaluation is the foundation for the establishment of trust and for the management of risk between buyers and sellers in e-commerce. In this paper, a new credit evaluation method based on the analytic hierarchy process (AHP) and the set pair analysis (SPA) is presented to determine the credibility of the electronic commerce participants. It solves some of the drawbacks found in classical credit evaluation methods and broadens the scope of current approaches. Both qualitative and quantitative indicators are considered in the proposed method, then a overall credit score is achieved from the optimal perspective. In the end, a case analysis of China Garment Network is provided for illustrative purposes.

  20. Iterative-decreasing calibration method based on regional circle

    NASA Astrophysics Data System (ADS)

    Zhao, Hongyang

    2017-07-01

    In the field of computer vision, camera calibration is a hot issue. For the existing coupled problem of calculating distortion center and the distortion factor in the process of camera calibration, this paper presents an iterative-decreasing calibration method based on regional circle, uses the local area of the circle plate to calculate the distortion center coordinates by iterative declining, and then uses the distortion center to calculate the local area calibration factors. Finally, makes distortion center and the distortion factor for the global optimization. The calibration results show that the proposed method has high calibration accuracy.

  1. Is fast food addictive?

    PubMed

    Garber, Andrea K; Lustig, Robert H

    2011-09-01

    Studies of food addiction have focused on highly palatable foods. While fast food falls squarely into that category, it has several other attributes that may increase its salience. This review examines whether the nutrients present in fast food, the characteristics of fast food consumers or the presentation and packaging of fast food may encourage substance dependence, as defined by the American Psychiatric Association. The majority of fast food meals are accompanied by a soda, which increases the sugar content 10-fold. Sugar addiction, including tolerance and withdrawal, has been demonstrated in rodents but not humans. Caffeine is a "model" substance of dependence; coffee drinks are driving the recent increase in fast food sales. Limited evidence suggests that the high fat and salt content of fast food may increase addictive potential. Fast food restaurants cluster in poorer neighborhoods and obese adults eat more fast food than those who are normal weight. Obesity is characterized by resistance to insulin, leptin and other hormonal signals that would normally control appetite and limit reward. Neuroimaging studies in obese subjects provide evidence of altered reward and tolerance. Once obese, many individuals meet criteria for psychological dependence. Stress and dieting may sensitize an individual to reward. Finally, fast food advertisements, restaurants and menus all provide environmental cues that may trigger addictive overeating. While the concept of fast food addiction remains to be proven, these findings support the role of fast food as a potentially addictive substance that is most likely to create dependence in vulnerable populations.

  2. Fast and parallel spectral transform algorithms for global shallow water models. Doctoral thesis

    SciTech Connect

    Jakob, R.

    1993-01-01

    The dissertation examines spectral transform algorithms for the solution of the shallow water equations on the sphere and studies their implementation and performance on shared memory vector multiprocessors. Beginning with the standard spectral transform algorithm in vorticity divergence form and its implementation in the Fortran based parallel programming language Force, two modifications are researched. First, the transforms and matrices associated with the meridional derivatives of the associated Legendre functions are replaced by corresponding operations with the spherical harmonic coefficients. Second, based on the fast Fourier transform and the fast multipole method, a lower complexity algorithm is derived that uses fast transformations between Legendre and interior Fourier nodes, fast surface spherical truncation and a fast spherical Helmholz solver. Because the global shallow water equations are similar to the horizontal dynamical component of general circulation models, the results can be applied to spectral transform numerical weather prediction and climate models. In general, the derived algorithms may speed up the solution of time dependent partial differential equations in spherical geometry.

  3. Novel Cylinder Movement Modeling Method Based on Aerodynamics

    NASA Astrophysics Data System (ADS)

    Zhang, Jian-Qing; Hu, Xiao-Mei; Kang, Jin-Sheng; Xiong, Feng; Zeng, Ning

    2017-09-01

    The cylinder movement is affected by multiple factors and it is difficult to establish the accurate movement model of the cylinder. In order to improve the reliability of the production line design and to speed up the production line debugging, a novel cylinder movement modeling method based on aerodynamics is proposed. The kinetic theory, thermodynamic theory and kinematics knowledge are applied and integrated various factors which affect the movement characteristics of the cylinder are considered. According to the proposed mathematical model of cylinder movement, thecombined simulation software of cylinder movement based on Visual Studio and Visual Component (3D Create) is developed to calculate thevelocity, acceleration and movement time of the cylinders during the running of the assembly line. Comparison results of cylinder's movement time under different intake air and displacement show that the mathematical model of cylinder movement based on aerodynamic is more accurate and the degree of fittingis 0.9846, which proves the effectiveness of the combined simulation software of cylinder movement. By the cylinder movement modeling method based on aerodynamic, accurate value of takt and the debug parameters can be calculated as a reference for the designers and debuggers of the cylinder-driven assembly lines.

  4. Neural cell image segmentation method based on support vector machine

    NASA Astrophysics Data System (ADS)

    Niu, Shiwei; Ren, Kan

    2015-10-01

    In the analysis of neural cell images gained by optical microscope, accurate and rapid segmentation is the foundation of nerve cell detection system. In this paper, a modified image segmentation method based on Support Vector Machine (SVM) is proposed to reduce the adverse impact caused by low contrast ratio between objects and background, adherent and clustered cells' interference etc. Firstly, Morphological Filtering and OTSU Method are applied to preprocess images for extracting the neural cells roughly. Secondly, the Stellate Vector, Circularity and Histogram of Oriented Gradient (HOG) features are computed to train SVM model. Finally, the incremental learning SVM classifier is used to classify the preprocessed images, and the initial recognition areas identified by the SVM classifier are added to the library as the positive samples for training SVM model. Experiment results show that the proposed algorithm can achieve much better segmented results than the classic segmentation algorithms.

  5. A Triangle Mesh Standardization Method Based on Particle Swarm Optimization

    PubMed Central

    Duan, Liming; Bai, Yang; Wang, Haoyu; Shao, Hui; Zhong, Siyang

    2016-01-01

    To enhance the triangle quality of a reconstructed triangle mesh, a novel triangle mesh standardization method based on particle swarm optimization (PSO) is proposed. First, each vertex of the mesh and its first order vertices are fitted to a cubic curve surface by using least square method. Additionally, based on the condition that the local fitted surface is the searching region of PSO and the best average quality of the local triangles is the goal, the vertex position of the mesh is regulated. Finally, the threshold of the normal angle between the original vertex and regulated vertex is used to determine whether the vertex needs to be adjusted to preserve the detailed features of the mesh. Compared with existing methods, experimental results show that the proposed method can effectively improve the triangle quality of the mesh while preserving the geometric features and details of the original mesh. PMID:27509129

  6. Automatic seamless image mosaic method based on SIFT features

    NASA Astrophysics Data System (ADS)

    Liu, Meiying; Wen, Desheng

    2017-02-01

    An automatic seamless image mosaic method based on SIFT features is proposed. First a scale-invariant feature extracting algorithm SIFT is used for feature extraction and matching, which gains sub-pixel precision for features extraction. Then, the transforming matrix H is computed with improved PROSAC algorithm , compared with RANSAC algorithm, the calculate efficiency is advanced, and the number of the inliers are more. Then the transforming matrix H is purify with LM algorithm. And finally image mosaic is completed with smoothing algorithm. The method implements automatically and avoids the disadvantages of traditional image mosaic method under different scale and illumination conditions. Experimental results show the image mosaic effect is wonderful and the algorithm is stable very much. It is high valuable in practice.

  7. A Novel Camera Calibration Method Based on Polar Coordinate

    PubMed Central

    Gai, Shaoyan; Da, Feipeng; Fang, Xu

    2016-01-01

    A novel calibration method based on polar coordinate is proposed. The world coordinates are expressed in the form of polar coordinates, which are converted to world coordinates in the calibration process. In the beginning, the calibration points are obtained in polar coordinates. By transformation between polar coordinates and rectangular coordinates, the points turn into form of rectangular coordinates. Then, the points are matched with the corresponding image coordinates. At last, the parameters are obtained by objective function optimization. By the proposed method, the relationships between objects and cameras are expressed in polar coordinates easily. It is suitable for multi-camera calibration. Cameras can be calibrated with fewer points. The calibration images can be positioned according to the location of cameras. The experiment results demonstrate that the proposed method is an efficient calibration method. By the method, cameras are calibrated conveniently with high accuracy. PMID:27798651

  8. Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters.

    PubMed

    Kramer, Christian; Gedeck, Peter; Meuwly, Markus

    2013-03-12

    Distributed atomic multipole (MTP) moments promise significant improvements over point charges (PCs) in molecular force fields, as they (a) more realistically reproduce the ab initio electrostatic potential (ESP) and (b) allow to capture anisotropic atomic properties such as lone pairs, conjugated systems, and σ holes. The present work focuses on the question of whether multipolar electrostatics instead of PCs in standard force fields leads to quantitative improvements over point charges in reproducing intermolecular interactions. To this end, the interaction energies of two model systems, benzonitrile (BZN) and formamide (FAM) homodimers, are characterized over a wide range of dimer conformations. It is found that although with MTPs the monomer ab initio ESP can be captured better by about an order of magnitude compared to point charges (PCs), this does not directly translate into better describing ab initio interaction energies compared to PCs. Neither ESP-fitted MTPs nor refitted Lennard-Jones (LJ) parameters alone demonstrate a clear superiority of atomic MTPs. We show that only if both electrostatic and LJ parameters are jointly optimized in standard, nonpolarizable force fields, atomic are MTPs clearly beneficial for reproducing ab initio dimerization energies. After an exhaustive exponent scan, we find that for both BZN and FAM, atomic MTPs and a 9-6 LJ potential can reproduce ab initio interaction energies with ∼30% (RMSD 0.13 vs 0.18 kcal/mol) less error than point charges (PCs) and a 12-6 LJ potential. We also find that the improvement due to using MTPs with a 9-6 LJ potential is considerably more pronounced than with a 12-6 LJ potential (≈ 10%; RMSD 0.19 versus 0.21 kcal/mol).

  9. A three-dimensional fast solver for arbitrary vorton distributions

    SciTech Connect

    Strickland, J.H.; Baty, R.S.

    1994-05-01

    A method which is capable of an efficient calculation of the three-dimensional flow field produced by a large system of vortons (discretized regions of vorticity) is presented in this report. The system of vortons can, in turn, be used to model body surfaces, container boundaries, free-surfaces, plumes, jets, and wakes in unsteady three-dimensional flow fields. This method takes advantage of multipole and local series expansions which enables one to make calculations for interactions between groups of vortons which are in well-separated spatial domains rather than having to consider interactions between every pair of vortons. In this work, series expansions for the vector potential of the vorton system are obtained. From such expansions, the three components of velocity can be obtained explicitly. A Fortran computer code FAST3D has been written to calculate the vector potential and the velocity components at selected points in the flow field. In this code, the evaluation points do not have to coincide with the location of the vortons themselves. Test cases have been run to benchmark the truncation errors and CPU time savings associated with the method. Non-dimensional truncation errors for the magnitudes of the vector potential and velocity fields are on the order of 10{sup {minus}4}and 10{sup {minus}3} respectively. Single precision accuracy produces errors in these quantities of up to 10{sup {minus}5}. For less than 1,000 to 2,000 vortons in the field, there is virtually no CPU time savings with the fast solver. For 100,000 vortons in the flow, the fast solver obtains solutions in 1 % to 10% of the time required for the direct solution technique depending upon the configuration.

  10. Relativistic many-body calculations of lifetimes, rates, and line strengths of multipole transitions between 3l-1 4l' states in Ni-like ions

    SciTech Connect

    Safronova, U I; Safronova, A S; Beiersdorfer, P

    2007-10-08

    Transition rates and line strengths are calculated for electric-multipole (E2 and E3) and magnetic-multipole (M1, M2, and M3) transitions between 3s{sup 2}3p{sup 6}3d{sup 10}, 3s{sup 2}3p{sup 6}3d{sup 9}4l, 3s{sup 2}3p{sup 5}3d{sup 10}4l, and 3s3p{sup 6}3d{sup 10}4l states (with 4l = 4s, 4p, 4d, and 4f) in Ni-like ions with the nuclear charges ranging from Z = 34 to 100. Relativistic many-body perturbation theory (RMBPT), including the Breit interaction, is used to evaluate retarded multipole matrix elements. Transition energies used in the calculation of line strengths and transition rates are from second-order RMBPT. Lifetimes of the 3s{sup 2}3p{sup 6}3d{sup 9}4s levels are given for Z = 34-100. Taking into account that calculations were performed in a very broad range of Z, most of the data are presented in graphs as Z-dependencies. The full set of data is given only for Ni-like W ion. In addition, we also give complete results for the 3d4s{sup 3}D{sub 2}-3d4s {sup 3}D{sub 1} magnetic-dipole transition, as the transition may be observed in future experiments, which measure both transition energies and radiative rates. These atomic data are important in the modeling of radiation spectra from Ni-like multiply-charged ions generated in electron beam ion trap experiments as well as for laboratory plasma diagnostics including fusion research.

  11. fast-matmul

    SciTech Connect

    Grey Ballard, Austin Benson

    2014-11-26

    This software provides implementations of fast matrix multiplication algorithms. These algorithms perform fewer floating point operations than the classical cubic algorithm. The software uses code generation to automatically implement the fast algorithms based on high-level descriptions. The code serves two general purposes. The first is to demonstrate that these fast algorithms can out-perform vendor matrix multiplication algorithms for modest problem sizes on a single machine. The second is to rapidly prototype many variations of fast matrix multiplication algorithms to encourage future research in this area. The implementations target sequential and shared memory parallel execution.

  12. Fast wave current drive

    SciTech Connect

    Goree, J.; Ono, M.; Colestock, P.; Horton, R.; McNeill, D.; Park, H.

    1985-07-01

    Fast wave current drive is demonstrated in the Princeton ACT-I toroidal device. The fast Alfven wave, in the range of high ion-cyclotron harmonics, produced 40 A of current from 1 kW of rf power coupled into the plasma by fast wave loop antenna. This wave excites a steady current by damping on the energetic tail of the electron distribution function in the same way as lower-hybrid current drive, except that fast wave current drive is appropriate for higher plasma densities.

  13. Magnetic multipole induced zero-rotation frequency bounce-resonant loss in a Penning-Malmberg trap used for antihydrogen trapping

    NASA Astrophysics Data System (ADS)

    Andresen, G. B.; Bertsche, W.; Bray, C. C.; Butler, E.; Cesar, C. L.; Chapman, S.; Charlton, M.; Fajans, J.; Fujiwara, M. C.; Gill, D. R.; Hardy, W. N.; Hayano, R. S.; Hayden, M. E.; Humphries, A. J.; Hydomako, R.; Jørgensen, L. V.; Kerrigan, S. J.; Keller, J.; Kurchaninov, L.; Lambo, R.; Madsen, N.; Nolan, P.; Olchanski, K.; Olin, A.; Povilus, A.; Pusa, P.; Robicheaux, F.; Sarid, E.; El Nasr, S. Seif; Silveira, D. M.; Storey, J. W.; Thompson, R. I.; van der Werf, D. P.; Wurtele, J. S.; Yamazaki, Y.

    2009-10-01

    In many antihydrogen trapping schemes, antiprotons held in a short-well Penning-Malmberg trap are released into a longer well. This process necessarily causes the bounce-averaged rotation frequency Ω¯r of the antiprotons around the trap axis to pass through zero. In the presence of a transverse magnetic multipole, experiments and simulations show that many antiprotons (over 30% in some cases) can be lost to a hitherto unidentified bounce-resonant process when Ω¯r is close to zero.

  14. Magnetic multipole induced zero-rotation frequency bounce-resonant loss in a Penning-Malmberg trap used for antihydrogen trapping

    SciTech Connect

    Andresen, G. B.; Bertsche, W.; Butler, E.; Charlton, M.; Humphries, A. J.; Joergensen, L. V.; Kerrigan, S. J.; Madsen, N.; Werf, D. P. van der; Bray, C. C.; Chapman, S.; Fajans, J.; Keller, J.; Povilus, A.; Wurtele, J. S.; Cesar, C. L.; Lambo, R.; Fujiwara, M. C.; Gill, D. R.; Kurchaninov, L.

    2009-10-15

    In many antihydrogen trapping schemes, antiprotons held in a short-well Penning-Malmberg trap are released into a longer well. This process necessarily causes the bounce-averaged rotation frequency {omega}{sub r} of the antiprotons around the trap axis to pass through zero. In the presence of a transverse magnetic multipole, experiments and simulations show that many antiprotons (over 30% in some cases) can be lost to a hitherto unidentified bounce-resonant process when {omega}{sub r} is close to zero.

  15. Characterization of a Small Form Factor Multipole RGA for Process Chamber Monitoring and for Reduction in Time to Complete Routine Preventive Maintenance

    SciTech Connect

    Johnson, Ron; Winningham, Brannon; Schuur, John

    2008-11-03

    A small form-factor, multipole Residual Gas Analyzer (RGA) has been used to study steady state and post-PM conditions in an Axcelis GSD ion implanter. The RGA properties and specifications are discussed and data is presented to illustrate N{sub 2}, O{sub 2}, and H{sub 2}O pump-down curve characteristics. Baseline performance is compared to performance following invasive activities to determine applicability for eliminating explicit He leak checking requirements and for the determination of how quickly a machine may be returned to production. The target ion implanter was an Axcelis GSD/200E.

  16. Constraint on the cosmological f(R) model from the multipole power spectrum of the SDSS luminous red galaxy sample and prospects for a future redshift survey

    SciTech Connect

    Yamamoto, Kazuhiro; Nakamura, Gen; Narikawa, Tatsuya; Sato, Takahiro; Huetsi, Gert

    2010-05-15

    A constraint on the viable f(R) model is investigated by confronting theoretical predictions with the multipole power spectrum of the luminous red galaxy sample of the Sloan Digital Sky Survey, data release 7. We obtain a constraint on the Compton wavelength parameter of the f(R) model on the scales of cosmological large-scale structure. A prospect of constraining the Compton wavelength parameter with a future redshift survey is also investigated. The usefulness of the redshift-space distortion for testing the gravity theory on cosmological scales is demonstrated.

  17. FastRFS: fast and accurate Robinson-Foulds Supertrees using constrained exact optimization.

    PubMed

    Vachaspati, Pranjal; Warnow, Tandy

    2017-03-01

    The estimation of phylogenetic trees is a major part of many biological dataset analyses, but maximum likelihood approaches are NP-hard and Bayesian MCMC methods do not scale well to even moderate-sized datasets. Supertree methods, which are used to construct trees from trees computed on subsets, are critically important tools for enabling the statistical estimation of phylogenies for large and potentially heterogeneous datasets. Supertree estimation is itself NP-hard, and no current supertree method has sufficient accuracy and scalability to provide good accuracy on the large datasets that supertree methods were designed for, containing thousands of species and many subset trees. We present FastRFS, a new method based on a dynamic programming method we have developed to find an exact solution to the Robinson-Foulds Supertree problem within a constrained search space. FastRFS has excellent accuracy in terms of criterion scores and topological accuracy of the resultant trees, substantially improving on competing methods on a large collection of biological and simulated data. In addition, FastRFS is extremely fast, finishing in minutes on even very large datasets, and in under an hour on a biological dataset with 2228 species. FastRFS is available on github at https://github.com/pranjalv123/FastRFS. warnow@illinois.edu. Supplementary data are available at Bioinformatics online.

  18. Integrative Physiology of Fasting.

    PubMed

    Secor, Stephen M; Carey, Hannah V

    2016-03-15

    Extended bouts of fasting are ingrained in the ecology of many organisms, characterizing aspects of reproduction, development, hibernation, estivation, migration, and infrequent feeding habits. The challenge of long fasting episodes is the need to maintain physiological homeostasis while relying solely on endogenous resources. To meet that challenge, animals utilize an integrated repertoire of behavioral, physiological, and biochemical responses that reduce metabolic rates, maintain tissue structure and function, and thus enhance survival. We have synthesized in this review the integrative physiological, morphological, and biochemical responses, and their stages, that characterize natural fasting bouts. Underlying the capacity to survive extended fasts are behaviors and mechanisms that reduce metabolic expenditure and shift the dependency to lipid utilization. Hormonal regulation and immune capacity are altered by fasting; hormones that trigger digestion, elevate metabolism, and support immune performance become depressed, whereas hormones that enhance the utilization of endogenous substrates are elevated. The negative energy budget that accompanies fasting leads to the loss of body mass as fat stores are depleted and tissues undergo atrophy (i.e., loss of mass). Absolute rates of body mass loss scale allometrically among vertebrates. Tissues and organs vary in the degree of atrophy and downregulation of function, depending on the degree to which they are used during the fast. Fasting affects the population dynamics and activities of the gut microbiota, an interplay that impacts the host's fasting biology. Fasting-induced gene expression programs underlie the broad spectrum of integrated physiological mechanisms responsible for an animal's ability to survive long episodes of natural fasting. Copyright © 2016 John Wiley & Sons, Inc.

  19. CEMS using hot wet extractive method based on DOAS

    NASA Astrophysics Data System (ADS)

    Sun, Bo; Zhang, Chi; Sun, Changku

    2011-11-01

    A continuous emission monitoring system (CEMS) using hot wet extractive method based on differential optical absorption spectroscopy (DOAS) is designed. The developed system is applied to retrieving the concentration of SO2 and NOx in flue gas on-site. The flue gas is carried along a heated sample line into the sample pool at a constant temperature above the dew point. In this case, the adverse impact of water vapor on measurement accuracy is reduced greatly, and the on-line calibration is implemented. And then the flue gas is discharged from the sample pool after the measuring process is complete. The on-site applicability of the system is enhanced by using Programmable Logic Controller (PLC) to control each valve in the system during the measuring and on-line calibration process. The concentration retrieving method used in the system is based on the partial least squares (PLS) regression nonlinear method. The relationship between the known concentration and the differential absorption feature gathered by the PLS nonlinear method can be figured out after the on-line calibration process. Then the concentration measurement of SO2 and NOx can be easily implemented according to the definite relationship. The concentration retrieving method can identify the information and noise effectively, which improves the measuring accuracy of the system. SO2 with four different concentrations are measured by the system under laboratory conditions. The results proved that the full-scale error of this system is less than 2%FS.

  20. [A Standing Balance Evaluation Method Based on Largest Lyapunov Exponent].

    PubMed

    Liu, Kun; Wang, Hongrui; Xiao, Jinzhuang; Zhao, Qing

    2015-12-01

    In order to evaluate the ability of human standing balance scientifically, we in this study proposed a new evaluation method based on the chaos nonlinear analysis theory. In this method, a sinusoidal acceleration stimulus in forward/backward direction was forced under the subjects' feet, which was supplied by a motion platform. In addition, three acceleration sensors, which were fixed to the shoulder, hip and knee of each subject, were applied to capture the balance adjustment dynamic data. Through reconstructing the system phase space, we calculated the largest Lyapunov exponent (LLE) of the dynamic data of subjects' different segments, then used the sum of the squares of the difference between each LLE (SSDLLE) as the balance capabilities evaluation index. Finally, 20 subjects' indexes were calculated, and compared with evaluation results of existing methods. The results showed that the SSDLLE were more in line with the subjects' performance during the experiment, and it could measure the body's balance ability to some extent. Moreover, the results also illustrated that balance level was determined by the coordinate ability of various joints, and there might be more balance control strategy in the process of maintaining balance.

  1. A Progressive Image Compression Method Based on EZW Algorithm

    NASA Astrophysics Data System (ADS)

    Du, Ke; Lu, Jianming; Yahagi, Takashi

    A simple method based on the EZW algorithm is presented for improving image compression performance. Recent success in wavelet image coding is mainly attributed to recognition of the importance of data organization and representation. There have been several very competitive wavelet coders developed, namely, Shapiro's EZW(Embedded Zerotree Wavelets)(1), Said and Pearlman's SPIHT(Set Partitioning In Hierarchical Trees)(2), and Bing-Bing Chai's SLCCA(Significance-Linked Connected Component Analysis for Wavelet Image Coding)(3). The EZW algorithm is based on five key concepts: (1) a DWT(Discrete Wavelet Transform) or hierarchical subband decomposition, (2) prediction of the absence of significant information across scales by exploiting self-similarity inherent in images, (3) entropy-coded successive-approximation quantization, (4) universal lossless data compression which is achieved via adaptive arithmetic coding. and (5) DWT coefficients' degeneration from high scale subbands to low scale subbands. In this paper, we have improved the self-similarity statistical characteristic in concept (5) and present a progressive image compression method.

  2. Three-Dimensional Imaging Methods Based on Multiview Images

    NASA Astrophysics Data System (ADS)

    Son, Jung-Young; Javidi, Bahram

    2005-09-01

    Three-dimensional imaging methods, based on parallaxes as their depth cues, can be classified into the stereoscopic providing binocular parallax only, and multiview providing both binocular and motion parallaxes. In these methods, the parallaxes are provided by creating a viewing zone with use of either a special optical eyeglasses or a special optical plate as their viewing zone-forming optics. For the stereoscopic image generations, either the eyeglasses or the optical plate can be employed, but for the multiview the optical plate or the eyeglasses with a tracking device. The stereoscopic image pair and the multiview images are presented either simultaneously or as a time sequence with use of projectors or display panels. For the case of multiview images,they can also be presented as two images at a time according to the viewer's movements. The presence of the viewing zone-forming optics often causes undesirable problems, such as appearance of moiré fringes, image quality deterioration,depth reversion, limiting viewing regions, low image brightness, image burring,and inconveniences of wearing.

  3. Simple noise-reduction method based on nonlinear forecasting.

    PubMed

    Tan, James P L

    2017-03-01

    Nonparametric detrending or noise reduction methods are often employed to separate trends from noisy time series when no satisfactory models exist to fit the data. However, conventional noise reduction methods depend on subjective choices of smoothing parameters. Here we present a simple multivariate noise reduction method based on available nonlinear forecasting techniques. These are in turn based on state-space reconstruction for which a strong theoretical justification exists for their use in nonparametric forecasting. The noise reduction method presented here is conceptually similar to Schreiber's noise reduction method using state-space reconstruction. However, we show that Schreiber's method has a minor flaw that can be overcome with forecasting. Furthermore, our method contains a simple but nontrivial extension to multivariate time series. We apply the method to multivariate time series generated from the Van der Pol oscillator, the Lorenz equations, the Hindmarsh-Rose model of neuronal spiking activity, and to two other univariate real-world data sets. It is demonstrated that noise reduction heuristics can be objectively optimized with in-sample forecasting errors that correlate well with actual noise reduction errors.

  4. A novel duplicate images detection method based on PLSA model

    NASA Astrophysics Data System (ADS)

    Liao, Xiaofeng; Wang, Yongji; Ding, Liping; Gu, Jian

    2012-01-01

    Web image search results usually contain duplicate copies. This paper considers the problem of detecting and clustering duplicate images contained in web image search results. Detecting and clustering the duplicate images together facilitates users' viewing. A novel method is presented in this paper to detect and cluster duplicate images by measuring similarity between their topics. More specifically, images are viewed as documents consisting of visual words formed by vector quantizing the affine invariant visual features. Then a statistical model widely used in text domain, the PLSA(Probabilistic Latent Semantic Analysis) model, is utilized to map images into a probabilistic latent semantic space. Because the main content remains unchanged despite small digital alteration, duplicate images will be close to each other in the derived semantic space. Based on this, a simple clustering process can successfully detect duplicate images and cluster them together. Comparing to those methods based on comparison between hash value of visual words, this method is more robust to the visual feature level alteration posed on the images. Experiments demonstrates the effectiveness of this method.

  5. A novel duplicate images detection method based on PLSA model

    NASA Astrophysics Data System (ADS)

    Liao, Xiaofeng; Wang, Yongji; Ding, Liping; Gu, Jian

    2011-12-01

    Web image search results usually contain duplicate copies. This paper considers the problem of detecting and clustering duplicate images contained in web image search results. Detecting and clustering the duplicate images together facilitates users' viewing. A novel method is presented in this paper to detect and cluster duplicate images by measuring similarity between their topics. More specifically, images are viewed as documents consisting of visual words formed by vector quantizing the affine invariant visual features. Then a statistical model widely used in text domain, the PLSA(Probabilistic Latent Semantic Analysis) model, is utilized to map images into a probabilistic latent semantic space. Because the main content remains unchanged despite small digital alteration, duplicate images will be close to each other in the derived semantic space. Based on this, a simple clustering process can successfully detect duplicate images and cluster them together. Comparing to those methods based on comparison between hash value of visual words, this method is more robust to the visual feature level alteration posed on the images. Experiments demonstrates the effectiveness of this method.

  6. Bacteria counting method based on polyaniline/bacteria thin film.

    PubMed

    Zhihua, Li; Xuetao, Hu; Jiyong, Shi; Xiaobo, Zou; Xiaowei, Huang; Xucheng, Zhou; Tahir, Haroon Elrasheid; Holmes, Mel; Povey, Malcolm

    2016-07-15

    A simple and rapid bacteria counting method based on polyaniline (PANI)/bacteria thin film was proposed. Since the negative effects of immobilized bacteria on the deposition of PANI on glass carbon electrode (GCE), PANI/bacteria thin films containing decreased amount of PANI would be obtained when increasing the bacteria concentration. The prepared PANI/bacteria film was characterized with cyclic voltammetry (CV) technique to provide quantitative index for the determination of the bacteria count, and electrochemical impedance spectroscopy (EIS) was also performed to further investigate the difference in the PANI/bacteria films. Good linear relationship of the peak currents of the CVs and the log total count of bacteria (Bacillus subtilis) could be established using the equation Y=-30.413X+272.560 (R(2)=0.982) over the range of 5.3×10(4) to 5.3×10(8)CFUmL(-1), which also showed acceptable stability, reproducibility and switchable ability. The proposed method was feasible for simple and rapid counting of bacteria. Copyright © 2016 Elsevier B.V. All rights reserved.

  7. Warped document image correction method based on heterogeneous registration strategies

    NASA Astrophysics Data System (ADS)

    Tong, Lijing; Zhan, Guoliang; Peng, Quanyao; Li, Yang; Li, Yifan

    2013-03-01

    With the popularity of digital camera and the application requirement of digitalized document images, using digital cameras to digitalize document images has become an irresistible trend. However, the warping of the document surface impacts on the quality of the Optical Character Recognition (OCR) system seriously. To improve the warped document image's vision quality and the OCR rate, this paper proposed a warped document image correction method based on heterogeneous registration strategies. This method mosaics two warped images of the same document from different viewpoints. Firstly, two feature points are selected from one image. Then the two feature points are registered in the other image base on heterogeneous registration strategies. At last, image mosaics are done for the two images, and the best mosaiced image is selected by OCR recognition results. As a result, for the best mosaiced image, the distortions are mostly removed and the OCR results are improved markedly. Experimental results show that the proposed method can resolve the issue of warped document image correction more effectively.

  8. Trinocular stereo vision method based on mesh candidates

    NASA Astrophysics Data System (ADS)

    Liu, Bin; Xu, Gang; Li, Haibin

    2010-10-01

    One of the most interesting goals of machine vision is 3D structure recovery of the scenes. This recovery has many applications, such as object recognition, reverse engineering, automatic cartography, autonomous robot navigation, etc. To meet the demand of measuring the complex prototypes in reverse engineering, a trinocular stereo vision method based on mesh candidates was proposed. After calibration of the cameras, the joint field of view can be defined in the world coordinate system. Mesh grid is established along the coordinate axes, and the mesh nodes are considered as potential depth data of the object surface. By similarity measure of the correspondence pairs which are projected from a certain group of candidates, the depth data can be obtained readily. With mesh nodes optimization, the interval between the neighboring nodes in depth direction could be designed reasonably. The potential ambiguity can be eliminated efficiently in correspondence matching with the constraint of a third camera. The cameras can be treated as two independent pairs, left-right and left-centre. Due to multiple peaks of the correlation values, the binocular method may not satisfy the accuracy of the measurement. Another image pair is involved if the confidence coefficient is less than the preset threshold. The depth is determined by the highest sum of correlation of both camera pairs. The measurement system was simulated using 3DS MAX and Matlab software for reconstructing the surface of the object. The experimental result proved that the trinocular vision system has good performance in depth measurement.

  9. An unbalanced spectra classification method based on entropy

    NASA Astrophysics Data System (ADS)

    Liu, Zhong-bao; Zhao, Wen-juan

    2017-05-01

    How to solve the problem of distinguishing the minority spectra from the majority of the spectra is quite important in astronomy. In view of this, an unbalanced spectra classification method based on entropy (USCM) is proposed in this paper to deal with the unbalanced spectra classification problem. USCM greatly improves the performances of the traditional classifiers on distinguishing the minority spectra as it takes the data distribution into consideration in the process of classification. However, its time complexity is exponential with the training size, and therefore, it can only deal with the problem of small- and medium-scale classification. How to solve the large-scale classification problem is quite important to USCM. It can be easily obtained by mathematical computation that the dual form of USCM is equivalent to the minimum enclosing ball (MEB), and core vector machine (CVM) is introduced, USCM based on CVM is proposed to deal with the large-scale classification problem. Several comparative experiments on the 4 subclasses of K-type spectra, 3 subclasses of F-type spectra and 3 subclasses of G-type spectra from Sloan Digital Sky Survey (SDSS) verify USCM and USCM based on CVM perform better than kNN (k nearest neighbor) and SVM (support vector machine) in dealing with the problem of rare spectra mining respectively on the small- and medium-scale datasets and the large-scale datasets.

  10. A rail wear measurement method based on structured light scanning

    NASA Astrophysics Data System (ADS)

    Chen, Peng; Wang, Peijun; Lauer, Martin; Tang, Xiaomin; Wang, Jindong

    2017-02-01

    Rail wear measurement is a necessary task in railway infrastructure inspection. To acquire the wear amounts accurately with more continuous scanning data, a rail wear measurement method based on structured light scanning is proposed in this paper. The CAD model of the rail is converted into a point set, and the data registration is implemented by aligning the scanning data to the point cloud generated by the CAD model. On a cross section plane of the rail, the vertical and lateral wear amounts are calculated by the nearby points projected onto the plane. To verify the accuracy of wear measurement based on structured light scanning, the wear amounts calculated by laser scanning data are compared. For the comparison, an experiment is designed to ensure that the same plane is sliced in two different kinds of measurement. On the cross section plane, the wear amounts are calculated by the distances from these points to the 2D profile of the rail CAD model, and then the results are compared with those from laser scanning data for the accuracy evaluation. It indicates that the accuracy of the structured light scanning is sufficient for railway track wear measurement.

  11. Numeric character recognition method based on fractal dimension

    NASA Astrophysics Data System (ADS)

    He, Tao; Xie, Yulang; Chen, Jiuyin; Cheng, Longfei; Yuan, Ye

    2013-10-01

    An image processing method based on fractal dimension is proposed in this paper. This method uses fractal dimension to process the character images firstly, and rises the analysis of each grid to the analysis of interrelation between the grids to eliminate interference. Box-counting method is commonly used for calculating fractal dimension of fractal, which uses small box whose side length is r ,that is the topological dimension of the box is d, to cover up the image. Because there are various levels of cavities and cracks, some small boxes are empty and some small boxes cover a part of fractal image which is called non-empty box (here refers to the average gray of the part that contained in the small box is larger than a certain threshold). We note down the number of non-empty boxes, analyze and calculate them. The method is used to image process the polluted characters, which can remove ink and scratches around the contour of the characters and remain basic contour, then the characters can be recognized by using template matching. In computer simulation experiment for polluted character recognition, this method can recognize the polluted characters quickly, which improve the accuracy of the recognition of the polluted characters.

  12. Integrated navigation method based on inertial navigation system and Lidar

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaoyue; Shi, Haitao; Pan, Jianye; Zhang, Chunxi

    2016-04-01

    An integrated navigation method based on the inertial navigational system (INS) and Lidar was proposed for land navigation. Compared with the traditional integrated navigational method and dead reckoning (DR) method, the influence of the inertial measurement unit (IMU) scale factor and misalignment was considered in the new method. First, the influence of the IMU scale factor and misalignment on navigation accuracy was analyzed. Based on the analysis, the integrated system error model of INS and Lidar was established, in which the IMU scale factor and misalignment error states were included. Then the observability of IMU error states was analyzed. According to the results of the observability analysis, the integrated system was optimized. Finally, numerical simulation and a vehicle test were carried out to validate the availability and utility of the proposed INS/Lidar integrated navigational method. Compared with the test result of a traditional integrated navigation method and DR method, the proposed integrated navigational method could result in a higher navigation precision. Consequently, the IMU scale factor and misalignment error were effectively compensated by the proposed method and the new integrated navigational method is valid.

  13. A New Coronal Loop Identification Method Based on Phase Congruency

    NASA Astrophysics Data System (ADS)

    Li, Hong-bo; Zhao, Ming-yu; Liu, Yu

    2017-07-01

    We have tried to apply the enhanced image by a phase congruency method to the identification of coronal loop structures, and proposed a new coronal loop identification method (simply called the PCB method) based on the enhanced image by the phase congruency method. On account of the smooth morphological variation in the direction along a coronal loop, the propelling direction of coronal loop identification is restricted in a small range for improving the identified result. Beyond that, inspired by the structural characteristics of coronal loops, we firstly suggest that both the variation of propelling direction in the identification process and the magnitude of phase congruency at the identified point are simultaneously taken as the criterion to terminate the identification. Finally, several coronal images are used for testing our coronal loop identification method, and the result indicates that the enhanced image by the phase congruency method is really suitable for the coronal loop identification, and the coronal loop structures identified by the PCB method have simultaneously a good completeness and a high accuracy, hence, the PCB method is a set of practical and feasible method of automated coronal loop identification.

  14. Simple noise-reduction method based on nonlinear forecasting

    NASA Astrophysics Data System (ADS)

    Tan, James P. L.

    2017-03-01

    Nonparametric detrending or noise reduction methods are often employed to separate trends from noisy time series when no satisfactory models exist to fit the data. However, conventional noise reduction methods depend on subjective choices of smoothing parameters. Here we present a simple multivariate noise reduction method based on available nonlinear forecasting techniques. These are in turn based on state-space reconstruction for which a strong theoretical justification exists for their use in nonparametric forecasting. The noise reduction method presented here is conceptually similar to Schreiber's noise reduction method using state-space reconstruction. However, we show that Schreiber's method has a minor flaw that can be overcome with forecasting. Furthermore, our method contains a simple but nontrivial extension to multivariate time series. We apply the method to multivariate time series generated from the Van der Pol oscillator, the Lorenz equations, the Hindmarsh-Rose model of neuronal spiking activity, and to two other univariate real-world data sets. It is demonstrated that noise reduction heuristics can be objectively optimized with in-sample forecasting errors that correlate well with actual noise reduction errors.

  15. Novel crystal timing calibration method based on total variation

    NASA Astrophysics Data System (ADS)

    Yu, Xingjian; Isobe, Takashi; Watanabe, Mitsuo; Liu, Huafeng

    2016-11-01

    A novel crystal timing calibration method based on total variation (TV), abbreviated as ‘TV merge’, has been developed for a high-resolution positron emission tomography (PET) system. The proposed method was developed for a system with a large number of crystals, it can provide timing calibration at the crystal level. In the proposed method, the timing calibration process was formulated as a linear problem. To robustly optimize the timing resolution, a TV constraint was added to the linear equation. Moreover, to solve the computer memory problem associated with the calculation of the timing calibration factors for systems with a large number of crystals, the merge component was used for obtaining the crystal level timing calibration values. Compared with other conventional methods, the data measured from a standard cylindrical phantom filled with a radioisotope solution was sufficient for performing a high-precision crystal-level timing calibration. In this paper, both simulation and experimental studies were performed to demonstrate the effectiveness and robustness of the TV merge method. We compare the timing resolutions of a 22Na point source, which was located in the field of view (FOV) of the brain PET system, with various calibration techniques. After implementing the TV merge method, the timing resolution improved from 3.34 ns at full width at half maximum (FWHM) to 2.31 ns FWHM.

  16. Fast optical pyrometry

    NASA Technical Reports Server (NTRS)

    Cezairliyan, Ared

    1988-01-01

    Design and operation of accurate millisecond and microsecond resolution optical pyrometers developed at the National Bureau of Standards during the last two decades are described. Results of tests are presented and estimates of uncertainties in temperature measurements are given. Calibration methods are discussed and examples of applications of fast pyrometry are given. Ongoing research in developing fast multiwavelength and spatial scanning pyrometers are summarized.

  17. fastKDE

    SciTech Connect

    O'Brien, Travis A.; Kashinath, Karthik

    2015-05-22

    This software implements the fast, self-consistent probability density estimation described by O'Brien et al. (2014, doi: ). It uses a non-uniform fast Fourier transform technique to reduce the computational cost of an objective and self-consistent kernel density estimation method.

  18. Fast and effective?

    PubMed

    Trueland, Jennifer

    2013-12-18

    The 5.2 diet involves two days of fasting each week. It is being promoted as the key to sustained weight loss, as well as wider health benefits, despite the lack of evidence on the long-term effects. Nurses need to support patients who wish to try intermittent fasting.

  19. Fast protein folding kinetics.

    PubMed

    Gelman, Hannah; Gruebele, Martin

    2014-05-01

    Fast-folding proteins have been a major focus of computational and experimental study because they are accessible to both techniques: they are small and fast enough to be reasonably simulated with current computational power, but have dynamics slow enough to be observed with specially developed experimental techniques. This coupled study of fast-folding proteins has provided insight into the mechanisms, which allow some proteins to find their native conformation well <1 ms and has uncovered examples of theoretically predicted phenomena such as downhill folding. The study of fast folders also informs our understanding of even 'slow' folding processes: fast folders are small; relatively simple protein domains and the principles that govern their folding also govern the folding of more complex systems. This review summarizes the major theoretical and experimental techniques used to study fast-folding proteins and provides an overview of the major findings of fast-folding research. Finally, we examine the themes that have emerged from studying fast folders and briefly summarize their application to protein folding in general, as well as some work that is left to do.

  20. Fast protein folding kinetics

    PubMed Central

    Gelman, Hannah; Gruebele, Martin

    2014-01-01

    Fast folding proteins have been a major focus of computational and experimental study because they are accessible to both techniques: they are small and fast enough to be reasonably simulated with current computational power, but have dynamics slow enough to be observed with specially developed experimental techniques. This coupled study of fast folding proteins has provided insight into the mechanisms which allow some proteins to find their native conformation well less than 1 ms and has uncovered examples of theoretically predicted phenomena such as downhill folding. The study of fast folders also informs our understanding of even “slow” folding processes: fast folders are small, relatively simple protein domains and the principles that govern their folding also govern the folding of more complex systems. This review summarizes the major theoretical and experimental techniques used to study fast folding proteins and provides an overview of the major findings of fast folding research. Finally, we examine the themes that have emerged from studying fast folders and briefly summarize their application to protein folding in general as well as some work that is left to do. PMID:24641816