WorldWideScience

Sample records for nonorthogonal basis-set representations

  1. Representations of coherent states in non-orthogonal bases

    International Nuclear Information System (INIS)

    Ali, S Twareque; Roknizadeh, R; Tavassoly, M K

    2004-01-01

    Starting with the canonical coherent states, we demonstrate that all the so-called nonlinear coherent states, used in the physical literature, as well as large classes of other generalized coherent states, can be obtained by changes of bases in the underlying Hilbert space. This observation leads to an interesting duality between pairs of generalized coherent states, bringing into play a Gelfand triple of (rigged) Hilbert spaces. Moreover, it is shown that in each dual pair of families of nonlinear coherent states, at least one family is related to a (generally) non-unitary projective representation of the Weyl-Heisenberg group, which can then be thought of as characterizing the dual pair

  2. Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets

    Science.gov (United States)

    Zhang, Xing; Carter, Emily A.

    2018-01-01

    We revisit the static response function-based Kohn-Sham (KS) inversion procedure for determining the KS effective potential that corresponds to a given target electron density within finite atomic orbital basis sets. Instead of expanding the potential in an auxiliary basis set, we directly update the potential in its matrix representation. Through numerical examples, we show that the reconstructed density rapidly converges to the target density. Preliminary results are presented to illustrate the possibility of obtaining a local potential in real space from the optimized potential in its matrix representation. We have further applied this matrix-based KS inversion approach to density functional embedding theory. A proof-of-concept study of a solvated proton transfer reaction demonstrates the method's promise.

  3. Need for reaction coordinates to ensure a complete basis set in an adiabatic representation of ion-atom collisions

    Science.gov (United States)

    Rabli, Djamal; McCarroll, Ronald

    2018-02-01

    This review surveys the different theoretical approaches, used to describe inelastic and rearrangement processes in collisions involving atoms and ions. For a range of energies from a few meV up to about 1 keV, the adiabatic representation is expected to be valid and under these conditions, inelastic and rearrangement processes take place via a network of avoided crossings of the potential energy curves of the collision system. In general, such avoided crossings are finite in number. The non-adiabatic coupling, due to the breakdown of the Born-Oppenheimer separation of the electronic and nuclear variables, depends on the ratio of the electron mass to the nuclear mass terms in the total Hamiltonian. By limiting terms in the total Hamiltonian correct to first order in the electron to nuclear mass ratio, a system of reaction coordinates is found which allows for a correct description of both inelastic channels. The connection between the use of reaction coordinates in the quantum description and the electron translation factors of the impact parameter approach is established. A major result is that only when reaction coordinates are used, is it possible to introduce the notion of a minimal basis set. Such a set must include all avoided crossings including both radial coupling and long range Coriolis coupling. But, only when reactive coordinates are used, can such a basis set be considered as complete. In particular when the centre of nuclear mass is used as centre of coordinates, rather than the correct reaction coordinates, it is shown that erroneous results are obtained. A few results to illustrate this important point are presented: one concerning a simple two-state Landau-Zener type avoided crossing, the other concerning a network of multiple crossings in a typical electron capture process involving a highly charged ion with a neutral atom.

  4. Dynamical basis set

    International Nuclear Information System (INIS)

    Blanco, M.; Heller, E.J.

    1985-01-01

    A new Cartesian basis set is defined that is suitable for the representation of molecular vibration-rotation bound states. The Cartesian basis functions are superpositions of semiclassical states generated through the use of classical trajectories that conform to the intrinsic dynamics of the molecule. Although semiclassical input is employed, the method becomes ab initio through the standard matrix diagonalization variational method. Special attention is given to classical-quantum correspondences for angular momentum. In particular, it is shown that the use of semiclassical information preferentially leads to angular momentum eigenstates with magnetic quantum number Vertical BarMVertical Bar equal to the total angular momentum J. The present method offers a reliable technique for representing highly excited vibrational-rotational states where perturbation techniques are no longer applicable

  5. The static response function in Kohn-Sham theory: An appropriate basis for its matrix representation in case of finite AO basis sets

    International Nuclear Information System (INIS)

    Kollmar, Christian; Neese, Frank

    2014-01-01

    The role of the static Kohn-Sham (KS) response function describing the response of the electron density to a change of the local KS potential is discussed in both the theory of the optimized effective potential (OEP) and the so-called inverse Kohn-Sham problem involving the task to find the local KS potential for a given electron density. In a general discussion of the integral equation to be solved in both cases, it is argued that a unique solution of this equation can be found even in case of finite atomic orbital basis sets. It is shown how a matrix representation of the response function can be obtained if the exchange-correlation potential is expanded in terms of a Schmidt-orthogonalized basis comprising orbitals products of occupied and virtual orbitals. The viability of this approach in both OEP theory and the inverse KS problem is illustrated by numerical examples

  6. Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

    Energy Technology Data Exchange (ETDEWEB)

    Spackman, Peter R.; Karton, Amir, E-mail: amir.karton@uwa.edu.au [School of Chemistry and Biochemistry, The University of Western Australia, Perth, WA 6009 (Australia)

    2015-05-15

    Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/L{sup α} two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/or second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol{sup –1}. The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol{sup –1}.

  7. Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

    International Nuclear Information System (INIS)

    Spackman, Peter R.; Karton, Amir

    2015-01-01

    Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/L α two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/or second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol –1 . The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol –1

  8. Conductance calculations with a wavelet basis set

    DEFF Research Database (Denmark)

    Thygesen, Kristian Sommer; Bollinger, Mikkel; Jacobsen, Karsten Wedel

    2003-01-01

    We present a method based on density functional theory (DFT) for calculating the conductance of a phase-coherent system. The metallic contacts and the central region where the electron scattering occurs, are treated on the same footing taking their full atomic and electronic structure into account....... The linear-response conductance is calculated from the Green's function which is represented in terms of a system-independent basis set containing wavelets with compact support. This allows us to rigorously separate the central region from the contacts and to test for convergence in a systematic way...

  9. Quantum theory of exchange reactions: Use of nonorthogonal bases and coordinates

    International Nuclear Information System (INIS)

    Stechel, E.B.; Schmalz, T.G.; Light, J.C.

    1979-01-01

    A general approach to quantum scattering theory of exchange reactions utilizing nonorthogonal (''over-complete'') basis sets and nonorthogonal coordinates is presented. The method is shown to resolve many of the formal and practical difficulties attending earlier theories. Although the inspiration came from the early and accurate work on the collinear H+H 2 reaction by Diestler possible applications include electron transfer processes as well as chemical exchange reactions. The mathematics is formulated in detail and the solution is presented in terms of the R-matrix propagation method preserving all the symmetries of the physical process, i.e., conservation of flux and microscopic reversibility

  10. Molecular basis sets - a general similarity-based approach for representing chemical spaces.

    Science.gov (United States)

    Raghavendra, Akshay S; Maggiora, Gerald M

    2007-01-01

    A new method, based on generalized Fourier analysis, is described that utilizes the concept of "molecular basis sets" to represent chemical space within an abstract vector space. The basis vectors in this space are abstract molecular vectors. Inner products among the basis vectors are determined using an ansatz that associates molecular similarities between pairs of molecules with their corresponding inner products. Moreover, the fact that similarities between pairs of molecules are, in essentially all cases, nonzero implies that the abstract molecular basis vectors are nonorthogonal, but since the similarity of a molecule with itself is unity, the molecular vectors are normalized to unity. A symmetric orthogonalization procedure, which optimally preserves the character of the original set of molecular basis vectors, is used to construct appropriate orthonormal basis sets. Molecules can then be represented, in general, by sets of orthonormal "molecule-like" basis vectors within a proper Euclidean vector space. However, the dimension of the space can become quite large. Thus, the work presented here assesses the effect of basis set size on a number of properties including the average squared error and average norm of molecular vectors represented in the space-the results clearly show the expected reduction in average squared error and increase in average norm as the basis set size is increased. Several distance-based statistics are also considered. These include the distribution of distances and their differences with respect to basis sets of differing size and several comparative distance measures such as Spearman rank correlation and Kruscal stress. All of the measures show that, even though the dimension can be high, the chemical spaces they represent, nonetheless, behave in a well-controlled and reasonable manner. Other abstract vector spaces analogous to that described here can also be constructed providing that the appropriate inner products can be directly

  11. Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets

    DEFF Research Database (Denmark)

    Oddershede, Jens; Ogilvie, John F.; Sauer, Stephan P. A.

    2017-01-01

    Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases, but that the conver......Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases......, but that the convergence towards the final results with increasing excitation energies included in the sum over states is slower in the basis-set cases when we use the best basis. We argue also that this conclusion most likely holds also for larger atoms or molecules....

  12. Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme.

    Science.gov (United States)

    Anacker, Tony; Hill, J Grant; Friedrich, Joachim

    2016-04-21

    Minimal basis sets, denoted DSBSenv, based on the segmented basis sets of Ahlrichs and co-workers have been developed for use as environmental basis sets for the domain-specific basis set (DSBS) incremental scheme with the aim of decreasing the CPU requirements of the incremental scheme. The use of these minimal basis sets within explicitly correlated (F12) methods has been enabled by the optimization of matching auxiliary basis sets for use in density fitting of two-electron integrals and resolution of the identity. The accuracy of these auxiliary sets has been validated by calculations on a test set containing small- to medium-sized molecules. The errors due to density fitting are about 2-4 orders of magnitude smaller than the basis set incompleteness error of the DSBSenv orbital basis sets. Additional reductions in computational cost have been tested with the reduced DSBSenv basis sets, in which the highest angular momentum functions of the DSBSenv auxiliary basis sets have been removed. The optimized and reduced basis sets are used in the framework of the domain-specific basis set of the incremental scheme to decrease the computation time without significant loss of accuracy. The computation times and accuracy of the previously used environmental basis and that optimized in this work have been validated with a test set of medium- to large-sized systems. The optimized and reduced DSBSenv basis sets decrease the CPU time by about 15.4% and 19.4% compared with the old environmental basis and retain the accuracy in the absolute energy with standard deviations of 0.99 and 1.06 kJ/mol, respectively.

  13. Systematic determination of extended atomic orbital basis sets and application to molecular SCF and MCSCF calculations

    Energy Technology Data Exchange (ETDEWEB)

    Feller, D.F.

    1979-01-01

    The behavior of the two exponential parameters in an even-tempered gaussian basis set is investigated as the set optimally approaches an integral transform representation of the radial portion of atomic and molecular orbitals. This approach permits a highly accurate assessment of the Hartree-Fock limit for atoms and molecules.

  14. Localized atomic basis set in the projector augmented wave method

    DEFF Research Database (Denmark)

    Larsen, Ask Hjorth; Vanin, Marco; Mortensen, Jens Jørgen

    2009-01-01

    We present an implementation of localized atomic-orbital basis sets in the projector augmented wave (PAW) formalism within the density-functional theory. The implementation in the real-space GPAW code provides a complementary basis set to the accurate but computationally more demanding grid...

  15. Quantum gambling using three nonorthogonal states

    International Nuclear Information System (INIS)

    Hwang, Won-Young; Matsumoto, Keiji

    2002-01-01

    We provide a quantum gambling protocol using three (symmetric) nonorthogonal states. The bias of the proposed protocol is less than that of previous ones, making it more practical. We show that the proposed scheme is secure against nonentanglement attacks. The security of the proposed scheme against entanglement attacks is shown heuristically

  16. Some considerations about Gaussian basis sets for electric property calculations

    Science.gov (United States)

    Arruda, Priscilla M.; Canal Neto, A.; Jorge, F. E.

    Recently, segmented contracted basis sets of double, triple, and quadruple zeta valence quality plus polarization functions (XZP, X = D, T, and Q, respectively) for the atoms from H to Ar were reported. In this work, with the objective of having a better description of polarizabilities, the QZP set was augmented with diffuse (s and p symmetries) and polarization (p, d, f, and g symmetries) functions that were chosen to maximize the mean dipole polarizability at the UHF and UMP2 levels, respectively. At the HF and B3LYP levels of theory, electric dipole moment and static polarizability for a sample of molecules were evaluated. Comparison with experimental data and results obtained with a similar size basis set, whose diffuse functions were optimized for the ground state energy of the anion, was done.

  17. The Dirac Equation in the algebraic approximation. VII. A comparison of molecular finite difference and finite basis set calculations using distributed Gaussian basis sets

    NARCIS (Netherlands)

    Quiney, H. M.; Glushkov, V. N.; Wilson, S.; Sabin,; Brandas, E

    2001-01-01

    A comparison is made of the accuracy achieved in finite difference and finite basis set approximations to the Dirac equation for the ground state of the hydrogen molecular ion. The finite basis set calculations are carried out using a distributed basis set of Gaussian functions the exponents and

  18. Basis set approach in the constrained interpolation profile method

    International Nuclear Information System (INIS)

    Utsumi, T.; Koga, J.; Yabe, T.; Ogata, Y.; Matsunaga, E.; Aoki, T.; Sekine, M.

    2003-07-01

    We propose a simple polynomial basis-set that is easily extendable to any desired higher-order accuracy. This method is based on the Constrained Interpolation Profile (CIP) method and the profile is chosen so that the subgrid scale solution approaches the real solution by the constraints from the spatial derivative of the original equation. Thus the solution even on the subgrid scale becomes consistent with the master equation. By increasing the order of the polynomial, this solution quickly converges. 3rd and 5th order polynomials are tested on the one-dimensional Schroedinger equation and are proved to give solutions a few orders of magnitude higher in accuracy than conventional methods for lower-lying eigenstates. (author)

  19. Non-Orthogonal Opportunistic Beamforming: Performance Analysis and Implementation

    KAUST Repository

    Xia, Minghua; Wu, Yik-Chung; Aissa, Sonia

    2012-01-01

    be successfully served within a single transmission, non-orthogonal OBF can be applied to obtain lower worst-case delay among the users. On the other hand, if user traffic is heavy, non-orthogonal OBF is inferior to orthogonal OBF in terms of sum-rate and packet

  20. Optimized nonorthogonal transforms for image compression.

    Science.gov (United States)

    Guleryuz, O G; Orchard, M T

    1997-01-01

    The transform coding of images is analyzed from a common standpoint in order to generate a framework for the design of optimal transforms. It is argued that all transform coders are alike in the way they manipulate the data structure formed by transform coefficients. A general energy compaction measure is proposed to generate optimized transforms with desirable characteristics particularly suited to the simple transform coding operation of scalar quantization and entropy coding. It is shown that the optimal linear decoder (inverse transform) must be an optimal linear estimator, independent of the structure of the transform generating the coefficients. A formulation that sequentially optimizes the transforms is presented, and design equations and algorithms for its computation provided. The properties of the resulting transform systems are investigated. In particular, it is shown that the resulting basis are nonorthogonal and complete, producing energy compaction optimized, decorrelated transform coefficients. Quantization issues related to nonorthogonal expansion coefficients are addressed with a simple, efficient algorithm. Two implementations are discussed, and image coding examples are given. It is shown that the proposed design framework results in systems with superior energy compaction properties and excellent coding results.

  1. Kernel polynomial method for a nonorthogonal electronic-structure calculation of amorphous diamond

    International Nuclear Information System (INIS)

    Roeder, H.; Silver, R.N.; Drabold, D.A.; Dong, J.J.

    1997-01-01

    The Kernel polynomial method (KPM) has been successfully applied to tight-binding electronic-structure calculations as an O(N) method. Here we extend this method to nonorthogonal basis sets with a sparse overlap matrix S and a sparse Hamiltonian H. Since the KPM method utilizes matrix vector multiplications it is necessary to apply S -1 H onto a vector. The multiplication of S -1 is performed using a preconditioned conjugate-gradient method and does not involve the explicit inversion of S. Hence the method scales the same way as the original KPM method, i.e., O(N), although there is an overhead due to the additional conjugate-gradient part. We apply this method to a large scale electronic-structure calculation of amorphous diamond. copyright 1997 The American Physical Society

  2. Basis set expansion for inverse problems in plasma diagnostic analysis

    Science.gov (United States)

    Jones, B.; Ruiz, C. L.

    2013-07-01

    A basis set expansion method [V. Dribinski, A. Ossadtchi, V. A. Mandelshtam, and H. Reisler, Rev. Sci. Instrum. 73, 2634 (2002)], 10.1063/1.1482156 is applied to recover physical information about plasma radiation sources from instrument data, which has been forward transformed due to the nature of the measurement technique. This method provides a general approach for inverse problems, and we discuss two specific examples relevant to diagnosing fast z pinches on the 20-25 MA Z machine [M. E. Savage, L. F. Bennett, D. E. Bliss, W. T. Clark, R. S. Coats, J. M. Elizondo, K. R. LeChien, H. C. Harjes, J. M. Lehr, J. E. Maenchen, D. H. McDaniel, M. F. Pasik, T. D. Pointon, A. C. Owen, D. B. Seidel, D. L. Smith, B. S. Stoltzfus, K. W. Struve, W. A. Stygar, L. K. Warne, J. R. Woodworth, C. W. Mendel, K. R. Prestwich, R. W. Shoup, D. L. Johnson, J. P. Corley, K. C. Hodge, T. C. Wagoner, and P. E. Wakeland, in Proceedings of the Pulsed Power Plasma Sciences Conference (IEEE, 2007), p. 979]. First, Abel inversion of time-gated, self-emission x-ray images from a wire array implosion is studied. Second, we present an approach for unfolding neutron time-of-flight measurements from a deuterium gas puff z pinch to recover information about emission time history and energy distribution. Through these examples, we discuss how noise in the measured data limits the practical resolution of the inversion, and how the method handles discontinuities in the source function and artifacts in the projected image. We add to the method a propagation of errors calculation for estimating uncertainties in the inverted solution.

  3. Basis set expansion for inverse problems in plasma diagnostic analysis

    Energy Technology Data Exchange (ETDEWEB)

    Jones, B.; Ruiz, C. L. [Sandia National Laboratories, PO Box 5800, Albuquerque, New Mexico 87185 (United States)

    2013-07-15

    A basis set expansion method [V. Dribinski, A. Ossadtchi, V. A. Mandelshtam, and H. Reisler, Rev. Sci. Instrum. 73, 2634 (2002)] is applied to recover physical information about plasma radiation sources from instrument data, which has been forward transformed due to the nature of the measurement technique. This method provides a general approach for inverse problems, and we discuss two specific examples relevant to diagnosing fast z pinches on the 20–25 MA Z machine [M. E. Savage, L. F. Bennett, D. E. Bliss, W. T. Clark, R. S. Coats, J. M. Elizondo, K. R. LeChien, H. C. Harjes, J. M. Lehr, J. E. Maenchen, D. H. McDaniel, M. F. Pasik, T. D. Pointon, A. C. Owen, D. B. Seidel, D. L. Smith, B. S. Stoltzfus, K. W. Struve, W. A. Stygar, L. K. Warne, J. R. Woodworth, C. W. Mendel, K. R. Prestwich, R. W. Shoup, D. L. Johnson, J. P. Corley, K. C. Hodge, T. C. Wagoner, and P. E. Wakeland, in Proceedings of the Pulsed Power Plasma Sciences Conference (IEEE, 2007), p. 979]. First, Abel inversion of time-gated, self-emission x-ray images from a wire array implosion is studied. Second, we present an approach for unfolding neutron time-of-flight measurements from a deuterium gas puff z pinch to recover information about emission time history and energy distribution. Through these examples, we discuss how noise in the measured data limits the practical resolution of the inversion, and how the method handles discontinuities in the source function and artifacts in the projected image. We add to the method a propagation of errors calculation for estimating uncertainties in the inverted solution.

  4. Spectral properties of minimal-basis-set orbitals: Implications for molecular electronic continuum states

    Science.gov (United States)

    Langhoff, P. W.; Winstead, C. L.

    Early studies of the electronically excited states of molecules by John A. Pople and coworkers employing ab initio single-excitation configuration interaction (SECI) calculations helped to simulate related applications of these methods to the partial-channel photoionization cross sections of polyatomic molecules. The Gaussian representations of molecular orbitals adopted by Pople and coworkers can describe SECI continuum states when sufficiently large basis sets are employed. Minimal-basis virtual Fock orbitals stabilized in the continuous portions of such SECI spectra are generally associated with strong photoionization resonances. The spectral attributes of these resonance orbitals are illustrated here by revisiting previously reported experimental and theoretical studies of molecular formaldehyde (H2CO) in combination with recently calculated continuum orbital amplitudes.

  5. Density Functional Theory and the Basis Set Truncation Problem with Correlation Consistent Basis Sets: Elephant in the Room or Mouse in the Closet?

    Science.gov (United States)

    Feller, David; Dixon, David A

    2018-03-08

    Two recent papers in this journal called into question the suitability of the correlation consistent basis sets for density functional theory (DFT) calculations, because the sets were designed for correlated methods such as configuration interaction, perturbation theory, and coupled cluster theory. These papers focused on the ability of the correlation consistent and other basis sets to reproduce total energies, atomization energies, and dipole moments obtained from "quasi-exact" multiwavelet results. Undesirably large errors were observed for the correlation consistent basis sets. One of the papers argued that basis sets specifically optimized for DFT methods were "essential" for obtaining high accuracy. In this work we re-examined the performance of the correlation consistent basis sets by resolving problems with the previous calculations and by making more appropriate basis set choices for the alkali and alkaline-earth metals and second-row elements. When this is done, the statistical errors with respect to the benchmark values and with respect to DFT optimized basis sets are greatly reduced, especially in light of the relatively large intrinsic error of the underlying DFT method. When judged with respect to high-quality Feller-Peterson-Dixon coupled cluster theory atomization energies, the PBE0 DFT method used in the previous studies exhibits a mean absolute deviation more than a factor of 50 larger than the quintuple zeta basis set truncation error.

  6. Non-Orthogonal Opportunistic Beamforming: Performance Analysis and Implementation

    KAUST Repository

    Xia, Minghua

    2012-04-01

    Aiming to achieve the sum-rate capacity in multi-user multi-antenna systems where $N_t$ antennas are implemented at the transmitter, opportunistic beamforming (OBF) generates~$N_t$ orthonormal beams and serves $N_t$ users during each channel use, which results in high scheduling delay over the users, especially in densely populated networks. Non-orthogonal OBF with more than~$N_t$ transmit beams can be exploited to serve more users simultaneously and further decrease scheduling delay. However, the inter-beam interference will inevitably deteriorate the sum-rate. Therefore, there is a tradeoff between sum-rate and scheduling delay for non-orthogonal OBF. In this context, system performance and implementation of non-orthogonal OBF with $N>N_t$ beams are investigated in this paper. Specifically, it is analytically shown that non-orthogonal OBF is an interference-limited system as the number of users $K \\\\to \\\\infty$. When the inter-beam interference reaches its minimum for fixed $N_t$ and~$N$, the sum-rate scales as $N\\\\ln\\\\left(\\\\frac{N}{N-N_t}\\ ight)$ and it degrades monotonically with the number of beams $N$ for fixed $N_t$. On the contrary, the average scheduling delay is shown to scale as $\\\\frac{1}{N}K\\\\ln{K}$ channel uses and it improves monotonically with $N$. Furthermore, two practical non-orthogonal beamforming schemes are explicitly constructed and they are demonstrated to yield the minimum inter-beam interference for fixed $N_t$ and $N$. This study reveals that, if user traffic is light and one user can be successfully served within a single transmission, non-orthogonal OBF can be applied to obtain lower worst-case delay among the users. On the other hand, if user traffic is heavy, non-orthogonal OBF is inferior to orthogonal OBF in terms of sum-rate and packet delay.

  7. On the performance of atomic natural orbital basis sets: A full configuration interaction study

    International Nuclear Information System (INIS)

    Illas, F.; Ricart, J.M.; Rubio, J.; Bagus, P.S.

    1990-01-01

    The performance of atomic natural orbital (ANO) basis sets has been studied by comparing self-consistant field (SCF) and full configuration interaction (CI) results obtained for the first row atoms and hydrides. The ANO results have been compared with those obtained using a segmented basis set containing the same number of contracted basis functions. The total energies obtained with the ANO basis sets are always lower than the one obtained by using the segmented one. However, for the hydrides, differential electronic correlation energy obtained with the ANO basis set may be smaller than the one recovered with the segmented set. We relate this poorer differential correlation energy for the ANO basis set to the fact that only one contracted d function is used for the ANO and segmented basis sets

  8. Duality of quasilocal gravitational energy and charges with nonorthogonal boundaries

    International Nuclear Information System (INIS)

    Kim, Sung-Won; Kim, Won Tae; Oh, John J.; Yee, Ki Hyuk

    2003-01-01

    We study the duality of quasilocal energy and charges with nonorthogonal boundaries in the (2+1)-dimensional low-energy string theory. Quasilocal quantities shown in previous work and also some new variables arising from considering the nonorthogonal boundaries are presented, and the boost relations between these quantities are discussed. Moreover, we show that the dual properties of quasilocal variables, such as quasilocal energy density, momentum densities, surface stress densities, dilaton pressure densities, and Neveu-Schwarz charge density, are still valid in the moving observer's frame

  9. The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes.

    Science.gov (United States)

    Sylvetsky, Nitai; Kesharwani, Manoj K; Martin, Jan M L

    2017-10-07

    We have developed a new basis set family, denoted as aug-cc-pVnZ-F12 (or aVnZ-F12 for short), for explicitly correlated calculations. The sets included in this family were constructed by supplementing the corresponding cc-pVnZ-F12 sets with additional diffuse functions on the higher angular momenta (i.e., additional d-h functions on non-hydrogen atoms and p-g on hydrogen atoms), optimized for the MP2-F12 energy of the relevant atomic anions. The new basis sets have been benchmarked against electron affinities of the first- and second-row atoms, the W4-17 dataset of total atomization energies, the S66 dataset of noncovalent interactions, the Benchmark Energy and Geometry Data Base water cluster subset, and the WATER23 subset of the GMTKN24 and GMTKN30 benchmark suites. The aVnZ-F12 basis sets displayed excellent performance, not just for electron affinities but also for noncovalent interaction energies of neutral and anionic species. Appropriate CABSs (complementary auxiliary basis sets) were explored for the S66 noncovalent interaction benchmark: between similar-sized basis sets, CABSs were found to be more transferable than generally assumed.

  10. New basis set for the prediction of the specific rotation in flexible biological molecules

    DEFF Research Database (Denmark)

    Baranowska-Łaczkowska, Angelika; Z. Łaczkowski, Krzysztof Z. Łaczkowski; Henriksen, Christian

    2016-01-01

    are compared to those obtained with the (d-)aug-cc-pVXZ (X = D, T and Q) basis sets of Dunning et al. The ORP values are in good overall agreement with the aug-cc-pVTZ results making the ORP a good basis set for routine TD-DFT optical rotation calculations of conformationally flexible molecules. The results...

  11. A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.

    Science.gov (United States)

    Plumley, Joshua A; Dannenberg, J J

    2011-06-01

    We evaluate the performance of ten functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-density functional theory (non-DFT) molecular orbital (MO) calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise (CP) corrected PES. The calculated interaction energies (ΔEs) with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, because of error compensation, the smaller basis sets gave the best results (in comparison to experimental and high-level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. As many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: (1) D95(d,p) with B3LYP, B97D, M06, or MPWB1k; (2) 6-311G(d,p) with B3LYP; (3) D95++(d,p) with B3LYP, B97D, or MPWB1K; (4) 6-311++G(d,p) with B3LYP or B97D; and (5) aug-cc-pVDZ with M05-2X, M06-2X, or X3LYP. Copyright © 2011 Wiley Periodicals, Inc.

  12. Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory

    Science.gov (United States)

    Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.

    1990-01-01

    New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.

  13. Distinguishing the elements of a full product basis set needs only projective measurements and classical communication

    International Nuclear Information System (INIS)

    Chen Pingxing; Li Chengzu

    2004-01-01

    Nonlocality without entanglement is an interesting field. A manifestation of quantum nonlocality without entanglement is the possible local indistinguishability of orthogonal product states. In this paper we analyze the character of operators to distinguish the elements of a full product basis set in a multipartite system, and show that distinguishing perfectly these product bases needs only local projective measurements and classical communication, and these measurements cannot damage each product basis. Employing these conclusions one can discuss local distinguishability of the elements of any full product basis set easily. Finally we discuss the generalization of these results to the locally distinguishability of the elements of incomplete product basis set

  14. Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities.

    Science.gov (United States)

    Zaleśny, Robert; Baranowska-Łączkowska, Angelika; Medveď, Miroslav; Luis, Josep M

    2015-09-08

    In the present work, we perform an assessment of several property-oriented atomic basis sets in computing (hyper)polarizabilities with a focus on the vibrational contributions. Our analysis encompasses the Pol and LPol-ds basis sets of Sadlej and co-workers, the def2-SVPD and def2-TZVPD basis sets of Rappoport and Furche, and the ORP basis set of Baranowska-Łączkowska and Łączkowski. Additionally, we use the d-aug-cc-pVQZ and aug-cc-pVTZ basis sets of Dunning and co-workers to determine the reference estimates of the investigated electric properties for small- and medium-sized molecules, respectively. We combine these basis sets with ab initio post-Hartree-Fock quantum-chemistry approaches (including the coupled cluster method) to calculate electronic and nuclear relaxation (hyper)polarizabilities of carbon dioxide, formaldehyde, cis-diazene, and a medium-sized Schiff base. The primary finding of our study is that, among all studied property-oriented basis sets, only the def2-TZVPD and ORP basis sets yield nuclear relaxation (hyper)polarizabilities of small molecules with average absolute errors less than 5.5%. A similar accuracy for the nuclear relaxation (hyper)polarizabilites of the studied systems can also be reached using the aug-cc-pVDZ basis set (5.3%), although for more accurate calculations of vibrational contributions, i.e., average absolute errors less than 1%, the aug-cc-pVTZ basis set is recommended. It was also demonstrated that anharmonic contributions to first and second hyperpolarizabilities of a medium-sized Schiff base are particularly difficult to accurately predict at the correlated level using property-oriented basis sets. For instance, the value of the nuclear relaxation first hyperpolarizability computed at the MP2/def2-TZVPD level of theory is roughly 3 times larger than that determined using the aug-cc-pVTZ basis set. We link the failure of the def2-TZVPD basis set with the difficulties in predicting the first-order field

  15. Representation

    National Research Council Canada - National Science Library

    Little, Daniel

    2006-01-01

    ...). The reason this is so is due to hierarchies that we take for granted. By hierarchies I mean that there is a layer of representation of us as individuals, as military professional, as members of a military unit and as citizens of an entire nation...

  16. A Hartree–Fock study of the confined helium atom: Local and global basis set approaches

    Energy Technology Data Exchange (ETDEWEB)

    Young, Toby D., E-mail: tyoung@ippt.pan.pl [Zakład Metod Komputerowych, Instytut Podstawowych Prolemów Techniki Polskiej Akademia Nauk, ul. Pawińskiego 5b, 02-106 Warszawa (Poland); Vargas, Rubicelia [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico); Garza, Jorge, E-mail: jgo@xanum.uam.mx [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico)

    2016-02-15

    Two different basis set methods are used to calculate atomic energy within Hartree–Fock theory. The first is a local basis set approach using high-order real-space finite elements and the second is a global basis set approach using modified Slater-type orbitals. These two approaches are applied to the confined helium atom and are compared by calculating one- and two-electron contributions to the total energy. As a measure of the quality of the electron density, the cusp condition is analyzed. - Highlights: • Two different basis set methods for atomic Hartree–Fock theory. • Galerkin finite element method and modified Slater-type orbitals. • Confined atom model (helium) under small-to-extreme confinement radii. • Detailed analysis of the electron wave-function and the cusp condition.

  17. A Comparison of the Behavior of Functional/Basis Set Combinations for Hydrogen-Bonding in the Water Dimer with Emphasis on Basis Set Superposition Error

    OpenAIRE

    Plumley, Joshua A.; Dannenberg, J. J.

    2011-01-01

    We evaluate the performance of nine functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-DFT molecular orbital calculations and to experimenta...

  18. Representation

    Science.gov (United States)

    2006-09-01

    two weeks to arrive. Source: http://beergame.mit.edu/ Permission Granted – MIT Supply Chain Forum 2005 Professor Sterman –Sloan School of...Management - MITSource: http://web.mit.edu/jsterman/www/ SDG /beergame.html Rules of Engagement The MIT Beer Game Simulation 04-04 Slide Number 10 Professor...Sterman –Sloan School of Management - MITSource: http://web.mit.edu/jsterman/www/ SDG /beergame.html What is the Significance of Representation

  19. Optimum unambiguous discrimination between subsets of nonorthogonal quantum states

    International Nuclear Information System (INIS)

    Sun Yuqing; Hillery, Mark; Bergou, Janos A.

    2002-01-01

    It is known that unambiguous discrimination among nonorthogonal but linearly independent quantum states is possible with a certain probability of success. Here, we consider a variant of that problem. Instead of discriminating among all of the different states, we shall only discriminate between two subsets of them. In particular, for the case of three nonorthogonal states, { vertical bar ψ 1 >, vertical bar ψ 2 >, vertical bar ψ 3 >}, we show that the optimal strategy to distinguish vertical bar ψ 1 > from the set { vertical bar ψ 2 >, vertical bar ψ 3 >} has a higher success rate than if we wish to discriminate among all three states. Somewhat surprisingly, for unambiguous discrimination the subsets need not be linearly independent. A fully analytical solution is presented, and we also show how to construct generalized interferometers (multiport) which provide an optical implementation of the optimal strategy

  20. Downlink scheduling using non-orthogonal uplink beams

    KAUST Repository

    Eltayeb, Mohammed E.

    2014-04-01

    Opportunistic schedulers rely on the feedback of the channel state information of users in order to perform user selection and downlink scheduling. This feedback increases with the number of users, and can lead to inefficient use of network resources and scheduling delays. We tackle the problem of feedback design, and propose a novel class of nonorthogonal codes to feed back channel state information. Users with favorable channel conditions simultaneously transmit their channel state information via non-orthogonal beams to the base station. The proposed formulation allows the base station to identify the strong users via a simple correlation process. After deriving the minimum required code length and closed-form expressions for the feedback load and downlink capacity, we show that i) the proposed algorithm reduces the feedback load while matching the achievable rate of full feedback algorithms operating over a noiseless feedback channel, and ii) the proposed codes are superior to the Gaussian codes.

  1. Downlink scheduling using non-orthogonal uplink beams

    KAUST Repository

    Eltayeb, Mohammed E.; Al-Naffouri, Tareq Y.; Bahrami, Hamid Reza Talesh

    2014-01-01

    Opportunistic schedulers rely on the feedback of the channel state information of users in order to perform user selection and downlink scheduling. This feedback increases with the number of users, and can lead to inefficient use of network resources and scheduling delays. We tackle the problem of feedback design, and propose a novel class of nonorthogonal codes to feed back channel state information. Users with favorable channel conditions simultaneously transmit their channel state information via non-orthogonal beams to the base station. The proposed formulation allows the base station to identify the strong users via a simple correlation process. After deriving the minimum required code length and closed-form expressions for the feedback load and downlink capacity, we show that i) the proposed algorithm reduces the feedback load while matching the achievable rate of full feedback algorithms operating over a noiseless feedback channel, and ii) the proposed codes are superior to the Gaussian codes.

  2. Quantum Dynamics with Short-Time Trajectories and Minimal Adaptive Basis Sets.

    Science.gov (United States)

    Saller, Maximilian A C; Habershon, Scott

    2017-07-11

    Methods for solving the time-dependent Schrödinger equation via basis set expansion of the wave function can generally be categorized as having either static (time-independent) or dynamic (time-dependent) basis functions. We have recently introduced an alternative simulation approach which represents a middle road between these two extremes, employing dynamic (classical-like) trajectories to create a static basis set of Gaussian wavepackets in regions of phase-space relevant to future propagation of the wave function [J. Chem. Theory Comput., 11, 8 (2015)]. Here, we propose and test a modification of our methodology which aims to reduce the size of basis sets generated in our original scheme. In particular, we employ short-time classical trajectories to continuously generate new basis functions for short-time quantum propagation of the wave function; to avoid the continued growth of the basis set describing the time-dependent wave function, we employ Matching Pursuit to periodically minimize the number of basis functions required to accurately describe the wave function. Overall, this approach generates a basis set which is adapted to evolution of the wave function while also being as small as possible. In applications to challenging benchmark problems, namely a 4-dimensional model of photoexcited pyrazine and three different double-well tunnelling problems, we find that our new scheme enables accurate wave function propagation with basis sets which are around an order-of-magnitude smaller than our original trajectory-guided basis set methodology, highlighting the benefits of adaptive strategies for wave function propagation.

  3. Localized orbitals vs. pseudopotential-plane waves basis sets: performances and accuracy for molecular magnetic systems

    CERN Document Server

    Massobrio, C

    2003-01-01

    Density functional theory, in combination with a) a careful choice of the exchange-correlation part of the total energy and b) localized basis sets for the electronic orbital, has become the method of choice for calculating the exchange-couplings in magnetic molecular complexes. Orbital expansion on plane waves can be seen as an alternative basis set especially suited to allow optimization of newly synthesized materials of unknown geometries. However, little is known on the predictive power of this scheme to yield quantitative values for exchange coupling constants J as small as a few hundredths of eV (50-300 cm sup - sup 1). We have used density functional theory and a plane waves basis set to calculate the exchange couplings J of three homodinuclear Cu-based molecular complexes with experimental values ranging from +40 cm sup - sup 1 to -300 cm sup - sup 1. The plane waves basis set proves as accurate as the localized basis set, thereby suggesting that this approach can be reliably employed to predict and r...

  4. Localized orbitals vs. pseudopotential-plane waves basis sets: performances and accuracy for molecular magnetic systems

    International Nuclear Information System (INIS)

    Massobrio, C.; Ruiz, E.

    2003-01-01

    Density functional theory, in combination with a) a careful choice of the exchange-correlation part of the total energy and b) localized basis sets for the electronic orbital, has become the method of choice for calculating the exchange-couplings in magnetic molecular complexes. Orbital expansion on plane waves can be seen as an alternative basis set especially suited to allow optimization of newly synthesized materials of unknown geometries. However, little is known on the predictive power of this scheme to yield quantitative values for exchange coupling constants J as small as a few hundredths of eV (50-300 cm -1 ). We have used density functional theory and a plane waves basis set to calculate the exchange couplings J of three homodinuclear Cu-based molecular complexes with experimental values ranging from +40 cm -1 to -300 cm -1 . The plane waves basis set proves as accurate as the localized basis set, thereby suggesting that this approach can be reliably employed to predict and rationalize the magnetic properties of molecular-based materials. (author)

  5. New STO(II-3Gmag family basis sets for the calculations of the molecules magnetic properties

    Directory of Open Access Journals (Sweden)

    Karina Kapusta

    2015-10-01

    Full Text Available An efficient approach for construction of physically justified STO(II-3Gmag family basis sets for calculation of molecules magnetic properties has been proposed. The procedure of construction based upon the taken into account the second order of perturbation theory in the magnetic field case. Analytical form of correction functions has been obtained using the closed representation of the Green functions by the solution of nonhomogeneous Schrödinger equation for the model problem of "one-electron atom in the external uniform magnetic field". Their performance has been evaluated for the DFT level calculations carried out with a number of functionals. The test calculations of magnetic susceptibility and 1H nuclear magnetic shielding tensors demonstrated a good agreement of the calculated values with the experimental data.

  6. Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

    International Nuclear Information System (INIS)

    Souza, Fabio A. L. de; Jorge, Francisco E.

    2013-01-01

    A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

  7. Quality of Gaussian basis sets: direct optimization of orbital exponents by the method of conjugate gradients

    International Nuclear Information System (INIS)

    Kari, R.E.; Mezey, P.G.; Csizmadia, I.G.

    1975-01-01

    Expressions are given for calculating the energy gradient vector in the exponent space of Gaussian basis sets and a technique to optimize orbital exponents using the method of conjugate gradients is described. The method is tested on the (9/sups/5/supp/) Gaussian basis space and optimum exponents are determined for the carbon atom. The analysis of the results shows that the calculated one-electron properties converge more slowly to their optimum values than the total energy converges to its optimum value. In addition, basis sets approximating the optimum total energy very well can still be markedly improved for the prediction of one-electron properties. For smaller basis sets, this improvement does not warrant the necessary expense

  8. Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

    Energy Technology Data Exchange (ETDEWEB)

    Souza, Fabio A. L. de; Jorge, Francisco E., E-mail: jorge@cce.ufes.br [Departamento de Fisica, Universidade Federal do Espirito Santo, 29060-900 Vitoria-ES (Brazil)

    2013-07-15

    A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

  9. Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures.

    Science.gov (United States)

    Papior, Nick R; Calogero, Gaetano; Brandbyge, Mads

    2018-06-27

    We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C 60 ). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.

  10. On the use of Locally Dense Basis Sets in the Calculation of EPR Hyperfine Couplings

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Sauer, Stephan P. A.; Milhøj, Birgitte O.

    2013-01-01

    The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site in the c......The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site...

  11. On the use of locally dense basis sets in the calculation of EPR hyperfine couplings

    DEFF Research Database (Denmark)

    Milhøj, Birgitte Olai; Hedegård, Erik D.; Sauer, Stephan P. A.

    2013-01-01

    The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site in the c......The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site...

  12. Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni

    KAUST Repository

    Shuttleworth, I.G.

    2015-01-01

    © 2015 Elsevier Ltd. All rights reserved. The effect of basis set superposition error (BSSE) and effective strategies for the minimisation have been investigated using the SIESTA-LCAO DFT package. Variation of the energy shift parameter ΔEPAO has been shown to reduce BSSE for bulk Au and Ni and across their oxygenated surfaces. Alternative strategies based on either the expansion or contraction of the basis set have been shown to be ineffective in reducing BSSE. Comparison of the binding energies for the surface systems obtained using LCAO were compared with BSSE-free plane wave energies.

  13. Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni

    KAUST Repository

    Shuttleworth, I.G.

    2015-11-01

    © 2015 Elsevier Ltd. All rights reserved. The effect of basis set superposition error (BSSE) and effective strategies for the minimisation have been investigated using the SIESTA-LCAO DFT package. Variation of the energy shift parameter ΔEPAO has been shown to reduce BSSE for bulk Au and Ni and across their oxygenated surfaces. Alternative strategies based on either the expansion or contraction of the basis set have been shown to be ineffective in reducing BSSE. Comparison of the binding energies for the surface systems obtained using LCAO were compared with BSSE-free plane wave energies.

  14. Dynamical pruning of static localized basis sets in time-dependent quantum dynamics

    NARCIS (Netherlands)

    McCormack, D.A.

    2006-01-01

    We investigate the viability of dynamical pruning of localized basis sets in time-dependent quantum wave packet methods. Basis functions that have a very small population at any given time are removed from the active set. The basis functions themselves are time independent, but the set of active

  15. Accurate Conformational Energy Differences of Carbohydrates: A Complete Basis Set Extrapolation

    Czech Academy of Sciences Publication Activity Database

    Csonka, G. I.; Kaminský, Jakub

    2011-01-01

    Roč. 7, č. 4 (2011), s. 988-997 ISSN 1549-9618 Institutional research plan: CEZ:AV0Z40550506 Keywords : MP2 * basis set extrapolation * saccharides Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.215, year: 2011

  16. Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set

    NARCIS (Netherlands)

    Paschoal, D.; Fonseca Guerra, C.; de Oliveira, M.A.L.; Ramalho, T.C.; Dos Santos, H.F.

    2016-01-01

    Predicting NMR properties is a valuable tool to assist the experimentalists in the characterization of molecular structure. For heavy metals, such as Pt-195, only a few computational protocols are available. In the present contribution, all-electron Gaussian basis sets, suitable to calculate the

  17. Incomplete basis-set problem. V. Application of CIBS to many-electron systems

    International Nuclear Information System (INIS)

    McDowell, K.; Lewis, L.

    1982-01-01

    Five versions of CIBS (corrections to an incomplete basis set) theory are used to compute first and second corrections to Roothaan--Hartree--Fock energies via expansion of a given basis set. Version one is an order by order perturbation approximation which neglects virtual orbitals; version two is a full CIBS expansion which neglects virtual orbitals; version three is an order by order perturbation approximation which includes virtual orbitals; version four is a full CIBS expansion which includes orthogonalization to virtual orbitals but neglects virtual orbital coupling terms; and version five is a full CIBS expansion with inclusion of coupling to virtual orbitals. Results are presented for the atomic and molecular systems He, Be, H 2 , LiH, Li 2 , and H 2 O. Version five is shown to produce a corrected Hartree--Fock energy which is essentially in agreement with a comparable SCF result using the same expanded basis set. Versions one through four yield varying degrees of agreement; however, it is evident that the effect of the virtual orbitals must be included. From the results, CIBS version five is shown to be a viable quantitative procedure which can be used to expand or to study the use of basis sets in quantum chemistry

  18. An approach to develop chemical intuition for atomistic electron transport calculations using basis set rotations

    Energy Technology Data Exchange (ETDEWEB)

    Borges, A.; Solomon, G. C. [Department of Chemistry and Nano-Science Center, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen Ø (Denmark)

    2016-05-21

    Single molecule conductance measurements are often interpreted through computational modeling, but the complexity of these calculations makes it difficult to directly link them to simpler concepts and models. Previous work has attempted to make this connection using maximally localized Wannier functions and symmetry adapted basis sets, but their use can be ambiguous and non-trivial. Starting from a Hamiltonian and overlap matrix written in a hydrogen-like basis set, we demonstrate a simple approach to obtain a new basis set that is chemically more intuitive and allows interpretation in terms of simple concepts and models. By diagonalizing the Hamiltonians corresponding to each atom in the molecule, we obtain a basis set that can be partitioned into pseudo-σ and −π and allows partitioning of the Landuaer-Büttiker transmission as well as create simple Hückel models that reproduce the key features of the full calculation. This method provides a link between complex calculations and simple concepts and models to provide intuition or extract parameters for more complex model systems.

  19. The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths

    DEFF Research Database (Denmark)

    Cabrera-Trujillo, Remigio; Sabin, John R.; Oddershede, Jens

    1999-01-01

    Fulfillment of the Bethe sum rule may be construed as a measure of basis set quality for atomic and molecular properties involving the generalized oscillator strength distribution. It is first shown that, in the case of a complete basis, the Bethe sum rule is fulfilled exactly in the random phase...

  20. Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties

    International Nuclear Information System (INIS)

    Woon, D.E.; Dunning, T.H. Jr.

    1994-01-01

    An accurate description of the electrical properties of atoms and molecules is critical for quantitative predictions of the nonlinear properties of molecules and of long-range atomic and molecular interactions between both neutral and charged species. We report a systematic study of the basis sets required to obtain accurate correlated values for the static dipole (α 1 ), quadrupole (α 2 ), and octopole (α 3 ) polarizabilities and the hyperpolarizability (γ) of the rare gas atoms He, Ne, and Ar. Several methods of correlation treatment were examined, including various orders of Moller--Plesset perturbation theory (MP2, MP3, MP4), coupled-cluster theory with and without perturbative treatment of triple excitations [CCSD, CCSD(T)], and singles and doubles configuration interaction (CISD). All of the basis sets considered here were constructed by adding even-tempered sets of diffuse functions to the correlation consistent basis sets of Dunning and co-workers. With multiply-augmented sets we find that the electrical properties of the rare gas atoms converge smoothly to values that are in excellent agreement with the available experimental data and/or previously computed results. As a further test of the basis sets presented here, the dipole polarizabilities of the F - and Cl - anions and of the HCl and N 2 molecules are also reported

  1. Optimal linear detectors for nonorthogonal amplify-and-forward protocol

    KAUST Repository

    Ahmed, Qasim Zeeshan; Park, Kihong; Alouini, Mohamed-Slim; Aissa, Sonia

    2013-01-01

    In this paper, we propose optimal linear detectors for non-orthogonal amplify-and-forward cooperative protocol when considering a single-relay scenario. Two types of detectors are proposed based on the principles of minimum mean square error (MMSE) and minimum bit error rate (MBER). The MMSE detector minimizes the mean square error, while the MBER minimizes the system bit error rate (BER). Both detectors exhibit excellent BER performance with relatively low complexity as compared to the maximal likelihood (ML) detector. The BER performance of both detectors is superior to the channel inversion, the maximal ratio combining, and the biased ML detectors. © 2013 IEEE.

  2. Velocity field calculation for non-orthogonal numerical grids

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-03-01

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

  3. Optimal linear detectors for nonorthogonal amplify-and-forward protocol

    KAUST Repository

    Ahmed, Qasim Zeeshan

    2013-06-01

    In this paper, we propose optimal linear detectors for non-orthogonal amplify-and-forward cooperative protocol when considering a single-relay scenario. Two types of detectors are proposed based on the principles of minimum mean square error (MMSE) and minimum bit error rate (MBER). The MMSE detector minimizes the mean square error, while the MBER minimizes the system bit error rate (BER). Both detectors exhibit excellent BER performance with relatively low complexity as compared to the maximal likelihood (ML) detector. The BER performance of both detectors is superior to the channel inversion, the maximal ratio combining, and the biased ML detectors. © 2013 IEEE.

  4. Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields.

    Science.gov (United States)

    Zhu, Wuming; Trickey, S B

    2017-12-28

    In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li + , Be + , and B + , in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B

  5. Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields

    Science.gov (United States)

    Zhu, Wuming; Trickey, S. B.

    2017-12-01

    In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li+, Be+, and B+, in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field.

  6. On the non-orthogonal sampling scheme for Gabor's signal expansion

    NARCIS (Netherlands)

    Bastiaans, M.J.; Leest, van A.J.; Veen, J.P.

    2000-01-01

    Gabor's signal expansion and the Gabor transform are formulated on a non-orthogonal time-frequency lattice instead of on the traditional rectangular lattice [1,2]. The reason for doing so is that a non-orthogonal sampling geometry might be better adapted to the form of the window functions (in the

  7. Gabor's signal expansion based on a non-orthogonal sampling geometry

    NARCIS (Netherlands)

    Bastiaans, M.J.; Caulfield, H. J.

    2002-01-01

    Gabor’s signal expansion and the Gabor transform are formulated on a nonorthogonal time-frequency lattice instead of on the traditional rectangular lattice. The reason for doing so is that a non-orthogonal sampling geometry might be better adapted to the form of the window functions (in the

  8. Opportunistic Nonorthogonal Packet Scheduling in Fixed Broadband Wireless Access Networks

    Directory of Open Access Journals (Sweden)

    Ahmed Mohamed H

    2006-01-01

    Full Text Available In order to mitigate high cochannel interference resulting from dense channel reuse, the interference management issues are often considered as essential part of scheduling schemes in fixed broadband wireless access (FBWA networks. To that end, a series of literature has been published recently, in which a group of base stations forms an interferer group (downlink transmissions from each base station become dominant interference for the users in other in-group base stations, and the scheduling scheme deployed in the group allows only one base station to transmit at a time. As a result of time orthogonality in transmissions, the dominant cochannel interferers are prevented, and hence the packet error rate can be improved. However, prohibiting concurrent transmissions in these orthogonal schemes introduces throughput penalty as well as higher end-to-end packet delay which might not be desirable for real-time services. In this paper, we utilize opportunistic nonorthogonality among the in-group transmissions whenever possible and propose a novel transmission scheduling scheme for FBWA networks. The proposed scheme, in contrast to the proactive interference avoidance techniques, strives for the improvements in delay and throughput efficiency. To facilitate opportunistic nonorthogonal transmissions in the interferer group, estimation of signal-to-interference-plus-noise ratio (SINR is required at the scheduler. We have observed from simulations that the proposed scheme outperforms the reference orthogonal scheme in terms of spectral efficiency, mean packet delay, and packet dropping rate.

  9. Correlation consistent basis sets for actinides. I. The Th and U atoms

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-02-21

    New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc − pV nZ − PP and cc − pV nZ − DK3, as well as outer-core correlation (valence + 5s5p5d), cc − pwCV nZ − PP and cc − pwCV nZ − DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Both series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThF{sub n} (n = 2 − 4), ThO{sub 2}, and UF{sub n} (n = 4 − 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF{sub 4}, ThF{sub 3}, ThF{sub 2}, and ThO{sub 2} are all within their experimental uncertainties. Bond dissociation energies of ThF{sub 4} and ThF{sub 3}, as well as UF{sub 6} and UF{sub 5}, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF{sub 4} and ThO{sub 2}. The DKH3 atomization energy of ThO{sub 2} was calculated to be smaller than the DKH2

  10. An editor for the maintenance and use of a bank of contracted Gaussian basis set functions

    International Nuclear Information System (INIS)

    Taurian, O.E.

    1984-01-01

    A bank of basis sets to be used in ab-initio calculations has been created. The bases are sets of contracted Gaussian type orbitals to be used as input to any molecular integral package. In this communication we shall describe the organization of the bank and a portable editor program which was designed for its maintenance and use. This program is operated by commands and it may be used to obtain any kind of information about the bases in the bank as well as to produce output to be directly used as input for different integral programs. The editor may also be used to format basis sets in the conventional way utilized in publications, as well as to generate a complete, or partial, manual of the contents of the bank if so desired. (orig.)

  11. Magnetic anisotropy basis sets for epitaxial (110) and (111) REFe2 nanofilms

    International Nuclear Information System (INIS)

    Bowden, G J; Martin, K N; Fox, A; Rainford, B D; Groot, P A J de

    2008-01-01

    Magnetic anisotropy basis sets for the cubic Laves phase rare earth intermetallic REFe 2 compounds are discussed in some detail. Such compounds can be either free standing, or thin films grown in either (110) or (111) mode using molecular beam epitaxy. For the latter, it is useful to rotate to a new coordinate system where the z-axis coincides with the growth axes of the film. In this paper, three symmetry adapted basis sets are given, for multi-pole moments up to n = 12. These sets can be used for free-standing compounds and for (110) and (111) epitaxial films. In addition, the distortion of REFe 2 films, grown on sapphire substrates, is also considered. The distortions are different for the (110) and (111) films. Strain-induced harmonic sets are given for both specific and general distortions. Finally, some predictions are made concerning the preferred direction of easy magnetization in (111) molecular beam epitaxy grown REFe 2 films

  12. First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.

    Science.gov (United States)

    Demichelis, Raffaella; Bruno, Marco; Massaro, Francesco R; Prencipe, Mauro; De La Pierre, Marco; Nestola, Fabrizio

    2015-07-15

    The seven main crystal surfaces of forsterite (Mg2 SiO4 ) were modeled using various Gaussian-type basis sets, and several formulations for the exchange-correlation functional within the density functional theory (DFT). The recently developed pob-TZVP basis set provides the best results for all properties that are strongly dependent on the accuracy of the wavefunction. Convergence on the structure and on the basis set superposition error-corrected surface energy can be reached also with poorer basis sets. The effect of adopting different DFT functionals was assessed. All functionals give the same stability order for the various surfaces. Surfaces do not exhibit any major structural differences when optimized with different functionals, except for higher energy orientations where major rearrangements occur around the Mg sites at the surface or subsurface. When dispersions are not accounted for, all functionals provide similar surface energies. The inclusion of empirical dispersions raises the energy of all surfaces by a nearly systematic value proportional to the scaling factor s of the dispersion formulation. An estimation for the surface energy is provided through adopting C6 coefficients that are more suitable than the standard ones to describe O-O interactions in minerals. A 2 × 2 supercell of the most stable surface (010) was optimized. No surface reconstruction was observed. The resulting structure and surface energy show no difference with respect to those obtained when using the primitive cell. This result validates the (010) surface model here adopted, that will serve as a reference for future studies on adsorption and reactivity of water and carbon dioxide at this interface. © 2015 Wiley Periodicals, Inc.

  13. Current-voltage curves for molecular junctions computed using all-electron basis sets

    International Nuclear Information System (INIS)

    Bauschlicher, Charles W.; Lawson, John W.

    2006-01-01

    We present current-voltage (I-V) curves computed using all-electron basis sets on the conducting molecule. The all-electron results are very similar to previous results obtained using effective core potentials (ECP). A hybrid integration scheme is used that keeps the all-electron calculations cost competitive with respect to the ECP calculations. By neglecting the coupling of states to the contacts below a fixed energy cutoff, the density matrix for the core electrons can be evaluated analytically. The full density matrix is formed by adding this core contribution to the valence part that is evaluated numerically. Expanding the definition of the core in the all-electron calculations significantly reduces the computational effort and, up to biases of about 2 V, the results are very similar to those obtained using more rigorous approaches. The convergence of the I-V curves and transmission coefficients with respect to basis set is discussed. The addition of diffuse functions is critical in approaching basis set completeness

  14. Geminal embedding scheme for optimal atomic basis set construction in correlated calculations

    Energy Technology Data Exchange (ETDEWEB)

    Sorella, S., E-mail: sorella@sissa.it [International School for Advanced Studies (SISSA), Via Beirut 2-4, 34014 Trieste, Italy and INFM Democritos National Simulation Center, Trieste (Italy); Devaux, N.; Dagrada, M., E-mail: mario.dagrada@impmc.upmc.fr [Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France); Mazzola, G., E-mail: gmazzola@phys.ethz.ch [Theoretische Physik, ETH Zurich, 8093 Zurich (Switzerland); Casula, M., E-mail: michele.casula@impmc.upmc.fr [CNRS and Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France)

    2015-12-28

    We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wave function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen.

  15. Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene

    Science.gov (United States)

    Roychoudhury, Subhayan; O'Regan, David D.; Sanvito, Stefano

    2018-05-01

    Pulay terms arise in the Hellmann-Feynman forces in electronic-structure calculations when one employs a basis set made of localized orbitals that move with their host atoms. If the total energy of the system depends on a subspace population defined in terms of the localized orbitals across multiple atoms, then unconventional Pulay terms will emerge due to the variation of the orbital nonorthogonality with ionic translation. Here, we derive the required exact expressions for such terms, which cannot be eliminated by orbital orthonormalization. We have implemented these corrected ionic forces within the linear-scaling density functional theory (DFT) package onetep, and we have used constrained DFT to calculate the reorganization energy of a pentacene molecule adsorbed on a graphene flake. The calculations are performed by including ensemble DFT, corrections for periodic boundary conditions, and empirical Van der Waals interactions. For this system we find that tensorially invariant population analysis yields an adsorbate subspace population that is very close to integer-valued when based upon nonorthogonal Wannier functions, and also but less precisely so when using pseudoatomic functions. Thus, orbitals can provide a very effective population analysis for constrained DFT. Our calculations show that the reorganization energy of the adsorbed pentacene is typically lower than that of pentacene in the gas phase. We attribute this effect to steric hindrance.

  16. Influence of mesh non-orthogonality on numerical simulation of buoyant jet flows

    International Nuclear Information System (INIS)

    Ishigaki, Masahiro; Abe, Satoshi; Sibamoto, Yasuteru; Yonomoto, Taisuke

    2017-01-01

    Highlights: • Influence of mesh non-orthogonality on numerical solution of buoyant jet flows. • Buoyant jet flows are simulated with hexahedral and prismatic meshes. • Jet instability with prismatic meshes may be overestimated compared to that with hexahedral meshes. • Modified solvers that can reduce the influence of mesh non-orthogonality and reduce computation time are proposed. - Abstract: In the present research, we discuss the influence of mesh non-orthogonality on numerical solution of a type of buoyant flow. Buoyant jet flows are simulated numerically with hexahedral and prismatic mesh elements in an open source Computational Fluid Dynamics (CFD) code called “OpenFOAM”. Buoyant jet instability obtained with the prismatic meshes may be overestimated compared to that obtained with the hexahedral meshes when non-orthogonal correction is not applied in the code. Although the non-orthogonal correction method can improve the instability generated by mesh non-orthogonality, it may increase computation time required to reach a convergent solution. Thus, we propose modified solvers that can reduce the influence of mesh non-orthogonality and reduce the computation time compared to the existing solvers in OpenFOAM. It is demonstrated that calculations for a buoyant jet with a large temperature difference are performed faster by the modified solver.

  17. Influence of mesh non-orthogonality on numerical simulation of buoyant jet flows

    Energy Technology Data Exchange (ETDEWEB)

    Ishigaki, Masahiro, E-mail: ishigaki.masahiro@jaea.go.jp; Abe, Satoshi; Sibamoto, Yasuteru; Yonomoto, Taisuke

    2017-04-01

    Highlights: • Influence of mesh non-orthogonality on numerical solution of buoyant jet flows. • Buoyant jet flows are simulated with hexahedral and prismatic meshes. • Jet instability with prismatic meshes may be overestimated compared to that with hexahedral meshes. • Modified solvers that can reduce the influence of mesh non-orthogonality and reduce computation time are proposed. - Abstract: In the present research, we discuss the influence of mesh non-orthogonality on numerical solution of a type of buoyant flow. Buoyant jet flows are simulated numerically with hexahedral and prismatic mesh elements in an open source Computational Fluid Dynamics (CFD) code called “OpenFOAM”. Buoyant jet instability obtained with the prismatic meshes may be overestimated compared to that obtained with the hexahedral meshes when non-orthogonal correction is not applied in the code. Although the non-orthogonal correction method can improve the instability generated by mesh non-orthogonality, it may increase computation time required to reach a convergent solution. Thus, we propose modified solvers that can reduce the influence of mesh non-orthogonality and reduce the computation time compared to the existing solvers in OpenFOAM. It is demonstrated that calculations for a buoyant jet with a large temperature difference are performed faster by the modified solver.

  18. Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

    International Nuclear Information System (INIS)

    Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook; Kim, Woo Youn

    2015-01-01

    We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal to 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems

  19. Correlation consistent basis sets for lanthanides: The atoms La–Lu

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-08-07

    Using the 3rd-order Douglas-Kroll-Hess (DKH3) Hamiltonian, all-electron correlation consistent basis sets of double-, triple-, and quadruple-zeta quality have been developed for the lanthanide elements La through Lu. Basis sets designed for the recovery of valence correlation (defined here as 4f5s5p5d6s), cc-pVnZ-DK3, and outer-core correlation (valence + 4s4p4d), cc-pwCVnZ-DK3, are reported (n = D, T, and Q). Systematic convergence of both Hartree-Fock and correlation energies towards their respective complete basis set (CBS) limits are observed. Benchmark calculations of the first three ionization potentials (IPs) of La through Lu are reported at the DKH3 coupled cluster singles and doubles with perturbative triples, CCSD(T), level of theory, including effects of correlation down through the 4s electrons. Spin-orbit coupling is treated at the 2-component HF level. After extrapolation to the CBS limit, the average errors with respect to experiment were just 0.52, 1.14, and 4.24 kcal/mol for the 1st, 2nd, and 3rd IPs, respectively, compared to the average experimental uncertainties of 0.03, 1.78, and 2.65 kcal/mol, respectively. The new basis sets are also used in CCSD(T) benchmark calculations of the equilibrium geometries, atomization energies, and heats of formation for Gd{sub 2}, GdF, and GdF{sub 3}. Except for the equilibrium geometry and harmonic frequency of GdF, which are accurately known from experiment, all other calculated quantities represent significant improvements compared to the existing experimental quantities. With estimated uncertainties of about ±3 kcal/mol, the 0 K atomization energies (298 K heats of formation) are calculated to be (all in kcal/mol): 33.2 (160.1) for Gd{sub 2}, 151.7 (−36.6) for GdF, and 447.1 (−295.2) for GdF{sub 3}.

  20. Energy optimized Gaussian basis sets for the atoms T1 - Rn

    International Nuclear Information System (INIS)

    Faegri, K. Jr.

    1987-01-01

    Energy optimized Gaussian basis sets have been derived for the atoms Tl-Rn. Two sets are presented - a (20,16,10,6) set and a (22,17,13,8) set. The smallest sets yield atomic energies 107 to 123 mH above the numerical Hartree-Fock values, while the larger sets give energies 11 mH above the numerical results. Energy trends from the smaller sets indicate that reduced shielding by p-electrons may place a greater demand on the flexibility of d- and f-orbital description for the lighter elements of the series

  1. Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde.

    Science.gov (United States)

    Morgan, W James; Matthews, Devin A; Ringholm, Magnus; Agarwal, Jay; Gong, Justin Z; Ruud, Kenneth; Allen, Wesley D; Stanton, John F; Schaefer, Henry F

    2018-03-13

    Geometric energy derivatives which rely on core-corrected focal-point energies extrapolated to the complete basis set (CBS) limit of coupled cluster theory with iterative and noniterative quadruple excitations, CCSDTQ and CCSDT(Q), are used as elements of molecular gradients and, in the case of CCSDT(Q), expansion coefficients of an anharmonic force field. These gradients are used to determine the CCSDTQ/CBS and CCSDT(Q)/CBS equilibrium structure of the S 0 ground state of H 2 CO where excellent agreement is observed with previous work and experimentally derived results. A fourth-order expansion about this CCSDT(Q)/CBS reference geometry using the same level of theory produces an exceptional level of agreement to spectroscopically observed vibrational band origins with a MAE of 0.57 cm -1 . Second-order vibrational perturbation theory (VPT2) and variational discrete variable representation (DVR) results are contrasted and discussed. Vibration-rotation, anharmonicity, and centrifugal distortion constants from the VPT2 analysis are reported and compared to previous work. Additionally, an initial application of a sum-over-states fourth-order vibrational perturbation theory (VPT4) formalism is employed herein, utilizing quintic and sextic derivatives obtained with a recursive algorithmic approach for response theory.

  2. Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets

    Science.gov (United States)

    Monten, Ruben; Hajgató, Balázs; Deleuze, Michael S.

    2011-10-01

    The static dipole polarizabilities of Ne, CO, N2, F2, HF, H2O, HCN, and C2H2 (acetylene) have been determined close to the Full-CI limit along with an asymptotically complete basis set (CBS), according to the principles of a Focal Point Analysis. For this purpose the results of Finite Field calculations up to the level of Coupled Cluster theory including Single, Double, Triple, Quadruple and perturbative Pentuple excitations [CCSDTQ(P)] were used, in conjunction with suited extrapolations of energies obtained using augmented and doubly-augmented Dunning's correlation consistent polarized valence basis sets of improving quality. The polarizability characteristics of C2H4 (ethylene) and C2H6 (ethane) have been determined on the same grounds at the CCSDTQ level in the CBS limit. Comparison is made with results obtained using lower levels in electronic correlation, or taking into account the relaxation of the molecular structure due to an adiabatic polarization process. Vibrational corrections to electronic polarizabilities have been empirically estimated according to Born-Oppenheimer Molecular Dynamical simulations employing Density Functional Theory. Confrontation with experiment ultimately indicates relative accuracies of the order of 1 to 2%.

  3. Polarization functions for the modified m6-31G basis sets for atoms Ga through Kr.

    Science.gov (United States)

    Mitin, Alexander V

    2013-09-05

    The 2df polarization functions for the modified m6-31G basis sets of the third-row atoms Ga through Kr (Int J Quantum Chem, 2007, 107, 3028; Int J. Quantum Chem, 2009, 109, 1158) are proposed. The performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets were examined in molecular calculations carried out by the density functional theory (DFT) method with B3LYP hybrid functional, Møller-Plesset perturbation theory of the second order (MP2), quadratic configuration interaction method with single and double substitutions and were compared with those for the known 6-31G basis sets as well as with the other similar 641 and 6-311G basis sets with and without polarization functions. Obtained results have shown that the performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets are better in comparison with the performances of the known 6-31G, 6-31G(d,p) and 6-31G(2df,p) basis sets. These improvements are mainly reached due to better approximations of different electrons belonging to the different atomic shells in the modified basis sets. Applicability of the modified basis sets in thermochemical calculations is also discussed. © 2013 Wiley Periodicals, Inc.

  4. Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu

    NARCIS (Netherlands)

    Dyall, K.G.; Gomes, A.S.P.; Visscher, L.

    2010-01-01

    Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the lanthanide elements La-Lu. The basis sets include SCF exponents for the occupied spinors and for the 6p shell, exponents of correlating functions for the valence shells (4f, 5d and 6s) and the

  5. Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

    DEFF Research Database (Denmark)

    Silva-Junior, Mario R.; Sauer, Stephan P. A.; Schreiber, Marko

    2010-01-01

    Vertical electronic excitation energies and one-electron properties of 28 medium-sized molecules from a previously proposed benchmark set are revisited using the augmented correlation-consistent triple-zeta aug-cc-pVTZ basis set in CC2, CCSDR(3), and CC3 calculations. The results are compared...... to those obtained previously with the smaller TZVP basis set. For each of the three coupled cluster methods, a correlation coefficient greater than 0.994 is found between the vertical excitation energies computed with the two basis sets. The deviations of the CC2 and CCSDR(3) results from the CC3 reference...... values are very similar for both basis sets, thus confirming previous conclusions on the intrinsic accuracy of CC2 and CCSDR(3). This similarity justifies the use of CC2- or CCSDR(3)-based corrections to account for basis set incompleteness in CC3 studies of vertical excitation energies. For oscillator...

  6. Nonorthogonality analysis of a thermoacoustic system with a premixed V-shaped flame

    International Nuclear Information System (INIS)

    Ji, Chenzhen; Zhao, Dan; Li, Xinyan; Li, Shihuai; Li, Junwei

    2014-01-01

    Highlights: • Nonorthogonality analysis of a choked thermoacoustic system is conducted. • A thermoacoustic model of a premixed V-shaped flame is developed. • Nonorthogonality is identified to arise from the boundary condition and the flame. • The contribution from the flame is shown to play a dominant role. • Eigenmodes nonorthogonality leads to transient growth of acoustic disturbances. - Abstract: Thermoacoustic instability occurs in many combustion systems, such as aero-engine afterburners, rocket motors, ramjets and gas turbines. It most often arises due to the coupling between unsteady heat release and acoustic waves. In this work, nonorthogonality analysis of a choked combustor with a gutter confined is conducted. Such configuration is used as a simplified model of the afterburner of an aero-engine. A thermoacoustic model is developed first to study the nonnormal interaction between acoustic disturbances and a premixed V-shaped flame anchored to the tip of the gutter. Eigenmode nonorthogonality analysis is then conducted. The thermoacoustic system is shown to be nonnormal and characterized by nonorthogonal eigenmodes. The nonorthogonality is identified to arise from both the complex boundary condition and the monopole-like flame. However, the contribution from the Robin-type boundary is approximately 1.5% of that from the flame. Thus the flame is identified to play a dominant role. One practical conclusions is that acoustic disturbances undergo transient growth in a combustion system with nonorthogonal eigenmodes. Such finite-time growth, which cannot be predicted by using classical linear theory might trigger high-amplitude self-sustained oscillations

  7. Consistent structures and interactions by density functional theory with small atomic orbital basis sets.

    Science.gov (United States)

    Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas

    2015-08-07

    A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of "low-cost" electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods

  8. Consistent structures and interactions by density functional theory with small atomic orbital basis sets

    International Nuclear Information System (INIS)

    Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas

    2015-01-01

    A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of “low-cost” electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT

  9. Formulation of improved basis sets for the study of polymer dynamics through diffusion theory methods.

    Science.gov (United States)

    Gaspari, Roberto; Rapallo, Arnaldo

    2008-06-28

    In this work a new method is proposed for the choice of basis functions in diffusion theory (DT) calculations. This method, named hybrid basis approach (HBA), combines the two previously adopted long time sorting procedure (LTSP) and maximum correlation approximation (MCA) techniques; the first emphasizing contributions from the long time dynamics, the latter being based on the local correlations along the chain. In order to fulfill this task, the HBA procedure employs a first order basis set corresponding to a high order MCA one and generates upper order approximations according to LTSP. A test of the method is made first on a melt of cis-1,4-polyisoprene decamers where HBA and LTSP are compared in terms of efficiency. Both convergence properties and numerical stability are improved by the use of the HBA basis set whose performance is evaluated on local dynamics, by computing the correlation times of selected bond vectors along the chain, and on global ones, through the eigenvalues of the diffusion operator L. Further use of the DT with a HBA basis set has been made on a 71-mer of syndiotactic trans-1,2-polypentadiene in toluene solution, whose dynamical properties have been computed with a high order calculation and compared to the "numerical experiment" provided by the molecular dynamics (MD) simulation in explicit solvent. The necessary equilibrium averages have been obtained by a vacuum trajectory of the chain where solvent effects on conformational properties have been reproduced with a proper screening of the nonbonded interactions, corresponding to a definite value of the mean radius of gyration of the polymer in vacuum. Results show a very good agreement between DT calculations and the MD numerical experiment. This suggests a further use of DT methods with the necessary input quantities obtained by the only knowledge of some experimental values, i.e., the mean radius of gyration of the chain and the viscosity of the solution, and by a suitable vacuum

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

    Science.gov (United States)

    Feng, Rulin; Peterson, Kirk A

    2017-08-28

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

  11. Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

    Science.gov (United States)

    Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.; Sato, S. A.; Rehr, J. J.; Yabana, K.; Prendergast, David

    2018-05-01

    The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. Potential applications of the LCAO based scheme in the context of extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.

  12. Dynamic sensitivity analysis of long running landslide models through basis set expansion and meta-modelling

    Science.gov (United States)

    Rohmer, Jeremy

    2016-04-01

    Predicting the temporal evolution of landslides is typically supported by numerical modelling. Dynamic sensitivity analysis aims at assessing the influence of the landslide properties on the time-dependent predictions (e.g., time series of landslide displacements). Yet two major difficulties arise: 1. Global sensitivity analysis require running the landslide model a high number of times (> 1000), which may become impracticable when the landslide model has a high computation time cost (> several hours); 2. Landslide model outputs are not scalar, but function of time, i.e. they are n-dimensional vectors with n usually ranging from 100 to 1000. In this article, I explore the use of a basis set expansion, such as principal component analysis, to reduce the output dimensionality to a few components, each of them being interpreted as a dominant mode of variation in the overall structure of the temporal evolution. The computationally intensive calculation of the Sobol' indices for each of these components are then achieved through meta-modelling, i.e. by replacing the landslide model by a "costless-to-evaluate" approximation (e.g., a projection pursuit regression model). The methodology combining "basis set expansion - meta-model - Sobol' indices" is then applied to the La Frasse landslide to investigate the dynamic sensitivity analysis of the surface horizontal displacements to the slip surface properties during the pore pressure changes. I show how to extract information on the sensitivity of each main modes of temporal behaviour using a limited number (a few tens) of long running simulations. In particular, I identify the parameters, which trigger the occurrence of a turning point marking a shift between a regime of low values of landslide displacements and one of high values.

  13. Total-energy global optimizations using nonorthogonal localized orbitals

    International Nuclear Information System (INIS)

    Kim, J.; Mauri, F.; Galli, G.

    1995-01-01

    An energy functional for orbital-based O(N) calculations is proposed, which depends on a number of nonorthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so as to attain directly the ground-state energy, without being trapped at local minima. The present approach overcomes the multiple-minima problem present within the original formulation of orbital-based O(N) methods; it therefore makes it possible to perform O(N) calculations for an arbitrary system, without including any information about the system bonding properties in the construction of the input wave functions. Furthermore, while retaining the same computational cost as the original approach, our formulation allows one to improve the variational estimate of the ground-state energy, and the energy conservation during a molecular dynamics run. Several numerical examples for surfaces, bulk systems, and clusters are presented and discussed

  14. Downlink Non-Orthogonal Multiple Access (NOMA) in Poisson Networks

    KAUST Repository

    Ali, Konpal S.

    2018-03-21

    A network model is considered where Poisson distributed base stations transmit to $N$ power-domain non-orthogonal multiple access (NOMA) users (UEs) each that employ successive interference cancellation (SIC) for decoding. We propose three models for the clustering of NOMA UEs and consider two different ordering techniques for the NOMA UEs: mean signal power-based and instantaneous signal-to-intercell-interference-and-noise-ratio-based. For each technique, we present a signal-to-interference-and-noise ratio analysis for the coverage of the typical UE. We plot the rate region for the two-user case and show that neither ordering technique is consistently superior to the other. We propose two efficient algorithms for finding a feasible resource allocation that maximize the cell sum rate $\\\\mathcal{R}_{\\ m tot}$, for general $N$, constrained to: 1) a minimum rate $\\\\mathcal{T}$ for each UE, 2) identical rates for all UEs. We show the existence of: 1) an optimum $N$ that maximizes the constrained $\\\\mathcal{R}_{\\ m tot}$ given a set of network parameters, 2) a critical SIC level necessary for NOMA to outperform orthogonal multiple access. The results highlight the importance in choosing the network parameters $N$, the constraints, and the ordering technique to balance the $\\\\mathcal{R}_{\\ m tot}$ and fairness requirements. We also show that interference-aware UE clustering can significantly improve performance.

  15. Non-Orthogonal Multiple Access for Ubiquitous Wireless Sensor Networks.

    Science.gov (United States)

    Anwar, Asim; Seet, Boon-Chong; Ding, Zhiguo

    2018-02-08

    Ubiquitous wireless sensor networks (UWSNs) have become a critical technology for enabling smart cities and other ubiquitous monitoring applications. Their deployment, however, can be seriously hampered by the spectrum available to the sheer number of sensors for communication. To support the communication needs of UWSNs without requiring more spectrum resources, the power-domain non-orthogonal multiple access (NOMA) technique originally proposed for 5th Generation (5G) cellular networks is investigated for UWSNs for the first time in this paper. However, unlike 5G networks that operate in the licensed spectrum, UWSNs mostly operate in unlicensed spectrum where sensors also experience cross-technology interferences from other devices sharing the same spectrum. In this paper, we model the interferences from various sources at the sensors using stochastic geometry framework. To evaluate the performance, we derive a theorem and present new closed form expression for the outage probability of the sensors in a downlink scenario under interference limited environment. In addition, diversity analysis for the ordered NOMA users is performed. Based on the derived outage probability, we evaluate the average link throughput and energy consumption efficiency of NOMA against conventional orthogonal multiple access (OMA) technique in UWSNs. Further, the required computational complexity for the NOMA users is presented.

  16. Downlink Non-Orthogonal Multiple Access (NOMA) in Poisson Networks

    KAUST Repository

    Ali, Konpal S.; Haenggi, Martin; Elsawy, Hesham; Chaaban, Anas; Alouini, Mohamed-Slim

    2018-01-01

    A network model is considered where Poisson distributed base stations transmit to $N$ power-domain non-orthogonal multiple access (NOMA) users (UEs) each that employ successive interference cancellation (SIC) for decoding. We propose three models for the clustering of NOMA UEs and consider two different ordering techniques for the NOMA UEs: mean signal power-based and instantaneous signal-to-intercell-interference-and-noise-ratio-based. For each technique, we present a signal-to-interference-and-noise ratio analysis for the coverage of the typical UE. We plot the rate region for the two-user case and show that neither ordering technique is consistently superior to the other. We propose two efficient algorithms for finding a feasible resource allocation that maximize the cell sum rate $\\mathcal{R}_{\\rm tot}$, for general $N$, constrained to: 1) a minimum rate $\\mathcal{T}$ for each UE, 2) identical rates for all UEs. We show the existence of: 1) an optimum $N$ that maximizes the constrained $\\mathcal{R}_{\\rm tot}$ given a set of network parameters, 2) a critical SIC level necessary for NOMA to outperform orthogonal multiple access. The results highlight the importance in choosing the network parameters $N$, the constraints, and the ordering technique to balance the $\\mathcal{R}_{\\rm tot}$ and fairness requirements. We also show that interference-aware UE clustering can significantly improve performance.

  17. MRD-CI potential surfaces using balanced basis sets. IV. The H2 molecule and the H3 surface

    International Nuclear Information System (INIS)

    Wright, J.S.; Kruus, E.

    1986-01-01

    The utility of midbond functions in molecular calculations was tested in two cases where the correct results are known: the H 2 potential curve and the collinear H 3 potential surface. For H 2 , a variety of basis sets both with and without bond functions was compared to the exact nonrelativistic potential curve of Kolos and Wolniewicz [J. Chem. Phys. 43, 2429 (1965)]. It was found that optimally balanced basis sets at two levels of quality were the double zeta single polarization plus sp bond function basis (BF1) and the triple zeta double polarization plus two sets of sp bond function basis (BF2). These gave bond dissociation energies D/sub e/ = 4.7341 and 4.7368 eV, respectively (expt. 4.7477 eV). Four basis sets were tested for basis set superposition errors, which were found to be small relative to basis set incompleteness and therefore did not affect any conclusions regarding basis set balance. Basis sets BF1 and BF2 were used to construct potential surfaces for collinear H 3 , along with the corresponding basis sets DZ*P and TZ*PP which contain no bond functions. Barrier heights of 12.52, 10.37, 10.06, and 9.96 kcal/mol were obtained for basis sets DZ*P, TZ*PP, BF1, and BF2, respectively, compared to an estimated limiting value of 9.60 kcal/mol. Difference maps, force constants, and relative rms deviations show that the bond functions improve the surface shape as well as the barrier height

  18. Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets

    Energy Technology Data Exchange (ETDEWEB)

    Hsu, Po Jen; Lai, S. K., E-mail: sklai@coll.phy.ncu.edu.tw [Complex Liquids Laboratory, Department of Physics, National Central University, Chungli 320, Taiwan and Molecular Science and Technology Program, Taiwan International Graduate Program, Academia Sinica, Taipei 115, Taiwan (China); Rapallo, Arnaldo [Istituto per lo Studio delle Macromolecole (ISMAC) Consiglio Nazionale delle Ricerche (CNR), via E. Bassini 15, C.A.P 20133 Milano (Italy)

    2014-03-14

    Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible synthetic polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit

  19. Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets

    International Nuclear Information System (INIS)

    Hsu, Po Jen; Lai, S. K.; Rapallo, Arnaldo

    2014-01-01

    Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible synthetic polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit

  20. Numerical Aspects of Atomic Physics: Helium Basis Sets and Matrix Diagonalization

    Science.gov (United States)

    Jentschura, Ulrich; Noble, Jonathan

    2014-03-01

    We present a matrix diagonalization algorithm for complex symmetric matrices, which can be used in order to determine the resonance energies of auto-ionizing states of comparatively simple quantum many-body systems such as helium. The algorithm is based in multi-precision arithmetic and proceeds via a tridiagonalization of the complex symmetric (not necessarily Hermitian) input matrix using generalized Householder transformations. Example calculations involving so-called PT-symmetric quantum systems lead to reference values which pertain to the imaginary cubic perturbation (the imaginary cubic anharmonic oscillator). We then proceed to novel basis sets for the helium atom and present results for Bethe logarithms in hydrogen and helium, obtained using the enhanced numerical techniques. Some intricacies of ``canned'' algorithms such as those used in LAPACK will be discussed. Our algorithm, for complex symmetric matrices such as those describing cubic resonances after complex scaling, is faster than LAPACK's built-in routines, for specific classes of input matrices. It also offer flexibility in terms of the calculation of the so-called implicit shift, which is used in order to ``pivot'' the system toward the convergence to diagonal form. We conclude with a wider overview.

  1. Volume-of-fluid algorithm on a non-orthogonal grid

    International Nuclear Information System (INIS)

    Jang, W.; Lien, F.S.; Ji, H.

    2005-01-01

    In the present study, a novel VOF method on a non-orthogonal grid is proposed and tested for several benchmark problems, including a simple translation test, a reversed single vortex flow and a shearing flow, with the objective to demonstrate the feasibility and accuracy of the present approach. Excellent agreement between the solutions obtained on both orthogonal and non-orthogonal meshes is achieved. The sensitivity of various methods to the L 1 error in evaluating the interface normal and volume flux at each face of a non-orthogonal cell is examined. Time integration methods based on the operator-splitting approach in curvilinear coordinates, including the explicit-implicit (EX-IM) and explicit-explicit (EX-EX) combinations, are tested. (author)

  2. The Raman Spectrum of the Squarate (C4O4-2 Anion: An Ab Initio Basis Set Dependence Study

    Directory of Open Access Journals (Sweden)

    Miranda Sandro G. de

    2002-01-01

    Full Text Available The Raman excitation profile of the squarate anion, C4O4-2 , was calculated using ab initio methods at the Hartree-Fock using Linear Response Theory (LRT for six excitation frequencies: 632.5, 514.5, 488.0, 457.9, 363.8 and 337.1 nm. Five basis set functions (6-31G*, 6-31+G*, cc-pVDZ, aug-cc-pVDZ and Sadlej's polarizability basis set were investigated aiming to evaluate the performance of the 6-31G* set for numerical convergence and computational cost in relation to the larger basis sets. All basis sets reproduce the main spectroscopic features of the Raman spectrum of this anion for the excitation interval investigated. The 6-31G* basis set presented, on average, the same accuracy of numerical results as the larger sets but at a fraction of the computational cost showing that it is suitable for the theoretical investigation of the squarate dianion and its complexes and derivatives.

  3. Real-time detection and elimination of nonorthogonality error in interference fringe processing

    International Nuclear Information System (INIS)

    Hu Haijiang; Zhang Fengdeng

    2011-01-01

    In the measurement system of interference fringe, the nonorthogonality error is a main error source that influences the precision and accuracy of the measurement system. The detection and elimination of the error has been an important target. A novel method that only uses the cross-zero detection and the counting is proposed to detect and eliminate the nonorthogonality error in real time. This method can be simply realized by means of the digital logic device, because it does not invoke trigonometric functions and inverse trigonometric functions. And it can be widely used in the bidirectional subdivision systems of a Moire fringe and other optical instruments.

  4. Intrinsic Regularization in a Lorentz invariant non-orthogonal Euclidean Space

    OpenAIRE

    Tornow, Carmen

    2006-01-01

    It is shown that the Lorentz transformations can be derived for a non-orthogonal Euclidean space. In this geometry one finds the same relations of special relativity as the ones known from the orthogonal Minkowski space. In order to illustrate the advantage of a non-orthogonal Euclidean metric the two-point Green’s function at x = 0 for a self-interacting scalar field is calculated. In contrast to the Minkowski space the one loop mass correction derived from this function gives a convergent r...

  5. Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

    Science.gov (United States)

    Aquilante, Francesco; Gagliardi, Laura; Pedersen, Thomas Bondo; Lindh, Roland

    2009-04-01

    Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a procedure for automated generation of auxiliary basis sets for the density fitting approximation [F. Aquilante et al., J. Chem. Phys. 127, 114107 (2007)]. In order to increase computational performance while maintaining accuracy, we propose here to reduce the number of primitive Gaussian functions of the contracted auxiliary basis functions by means of a second Cholesky decomposition. Test calculations show that this procedure is most beneficial in conjunction with highly contracted atomic orbital basis sets such as atomic natural orbitals, and that the error resulting from the second decomposition is negligible. We also demonstrate theoretically as well as computationally that the locality of the fitting coefficients can be controlled by means of the decomposition threshold even with the long-ranged Coulomb metric. Cholesky decomposition-based auxiliary basis sets are thus ideally suited for local density fitting approximations.

  6. On the effects of basis set truncation and electron correlation in conformers of 2-hydroxy-acetamide

    Science.gov (United States)

    Szarecka, A.; Day, G.; Grout, P. J.; Wilson, S.

    Ab initio quantum chemical calculations have been used to study the differences in energy between two gas phase conformers of the 2-hydroxy-acetamide molecule that possess intramolecular hydrogen bonding. In particular, rotation around the central C-C bond has been considered as a factor determining the structure of the hydrogen bond and stabilization of the conformer. Energy calculations include full geometiy optimization using both the restricted matrix Hartree-Fock model and second-order many-body perturbation theory with a number of commonly used basis sets. The basis sets employed ranged from the minimal STO-3G set to [`]split-valence' sets up to 6-31 G. The effects of polarization functions were also studied. The results display a strong basis set dependence.

  7. Ab initio localized basis set study of structural parameters and elastic properties of HfO2 polymorphs

    International Nuclear Information System (INIS)

    Caravaca, M A; Casali, R A

    2005-01-01

    The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 2 1 /c, Pbca, Pnma, Fm3m, P4 2 nmc and Pa3 phases of HfO 2 . Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 2 1 /c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8?GPa for P2 1 /c → Pbca and Pbca → Pnma, respectively, in accordance with different high pressure experimental values

  8. Ab initio localized basis set study of structural parameters and elastic properties of HfO{sub 2} polymorphs

    Energy Technology Data Exchange (ETDEWEB)

    Caravaca, M A [Facultad de Ingenieria, Universidad Nacional del Nordeste, Avenida Las Heras 727, 3500-Resistencia (Argentina); Casali, R A [Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avenida Libertad, 5600-Corrientes (Argentina)

    2005-09-21

    The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 2{sub 1}/c, Pbca, Pnma, Fm3m, P4{sub 2}nmc and Pa3 phases of HfO{sub 2}. Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 2{sub 1}/c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8?GPa for P2{sub 1}/c {yields} Pbca and Pbca {yields} Pnma, respectively, in accordance with different high pressure experimental values.

  9. Simulating the oxygen content of ambient organic aerosol with the 2D volatility basis set

    Directory of Open Access Journals (Sweden)

    B. N. Murphy

    2011-08-01

    Full Text Available A module predicting the oxidation state of organic aerosol (OA has been developed using the two-dimensional volatility basis set (2D-VBS framework. This model is an extension of the 1D-VBS framework and tracks saturation concentration and oxygen content of organic species during their atmospheric lifetime. The host model, a one-dimensional Lagrangian transport model, is used to simulate air parcels arriving at Finokalia, Greece during the Finokalia Aerosol Measurement Experiment in May 2008 (FAME-08. Extensive observations were collected during this campaign using an aerosol mass spectrometer (AMS and a thermodenuder to determine the chemical composition and volatility, respectively, of the ambient OA. Although there are several uncertain model parameters, the consistently high oxygen content of OA measured during FAME-08 (O:C = 0.8 can help constrain these parameters and elucidate OA formation and aging processes that are necessary for achieving the high degree of oxygenation observed. The base-case model reproduces observed OA mass concentrations (measured mean = 3.1 μg m−3, predicted mean = 3.3 μg m−3 and O:C (predicted O:C = 0.78 accurately. A suite of sensitivity studies explore uncertainties due to (1 the anthropogenic secondary OA (SOA aging rate constant, (2 assumed enthalpies of vaporization, (3 the volatility change and number of oxygen atoms added for each generation of aging, (4 heterogeneous chemistry, (5 the oxidation state of the first generation of compounds formed from SOA precursor oxidation, and (6 biogenic SOA aging. Perturbations in most of these parameters do impact the ability of the model to predict O:C well throughout the simulation period. By comparing measurements of the O:C from FAME-08, several sensitivity cases including a high oxygenation case, a low oxygenation case, and biogenic SOA aging case are found to unreasonably depict OA aging, keeping in mind that this study does not consider

  10. Zeroth-order exchange energy as a criterion for optimized atomic basis sets in interatomic force calculations

    International Nuclear Information System (INIS)

    Varandas, A.J.C.

    1980-01-01

    A suggestion is made for using the zeroth-order exchange term, at the one-exchange level, in the perturbation development of the interaction energy as a criterion for optmizing the atomic basis sets in interatomic force calculations. The approach is illustrated for the case of two helium atoms. (orig.)

  11. Basis set construction for molecular electronic structure theory: natural orbital and Gauss-Slater basis for smooth pseudopotentials.

    Science.gov (United States)

    Petruzielo, F R; Toulouse, Julien; Umrigar, C J

    2011-02-14

    A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated. First, weak coupling exists between the optimal exponents of primitives with different angular momenta. Second, the optimal primitive exponents for a chosen system depend weakly on the particular level of theory employed for optimization. The explicit case considered here is a basis set appropriate for the Burkatzki-Filippi-Dolg pseudopotentials. Since these pseudopotentials are finite at nuclei and have a Coulomb tail, the recently proposed Gauss-Slater functions are the appropriate primitives. Double- and triple-zeta bases are developed for elements hydrogen through argon. These new bases offer significant gains over the corresponding Burkatzki-Filippi-Dolg bases at various levels of theory. Using a Gaussian expansion of the basis functions, these bases can be employed in any electronic structure method. Quantum Monte Carlo provides an added benefit: expansions are unnecessary since the integrals are evaluated numerically.

  12. Formation and physical characteristics of van der Waals molecules, cations, and anions: Estimates of complete basis set values

    Czech Academy of Sciences Publication Activity Database

    Zahradník, Rudolf; Šroubková, Libuše

    2005-01-01

    Roč. 104, č. 1 (2005), s. 52-63 ISSN 0020-7608 Institutional research plan: CEZ:AV0Z40400503 Keywords : intermolecular complexes * van der Waals species * ab initio calculations * complete basis set values * estimates Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.192, year: 2005

  13. Straightening the Hierarchical Staircase for Basis Set Extrapolations: A Low-Cost Approach to High-Accuracy Computational Chemistry

    Science.gov (United States)

    Varandas, António J. C.

    2018-04-01

    Because the one-electron basis set limit is difficult to reach in correlated post-Hartree-Fock ab initio calculations, the low-cost route of using methods that extrapolate to the estimated basis set limit attracts immediate interest. The situation is somewhat more satisfactory at the Hartree-Fock level because numerical calculation of the energy is often affordable at nearly converged basis set levels. Still, extrapolation schemes for the Hartree-Fock energy are addressed here, although the focus is on the more slowly convergent and computationally demanding correlation energy. Because they are frequently based on the gold-standard coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)], correlated calculations are often affordable only with the smallest basis sets, and hence single-level extrapolations from one raw energy could attain maximum usefulness. This possibility is examined. Whenever possible, this review uses raw data from second-order Møller-Plesset perturbation theory, as well as CCSD, CCSD(T), and multireference configuration interaction methods. Inescapably, the emphasis is on work done by the author's research group. Certain issues in need of further research or review are pinpointed.

  14. Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

    International Nuclear Information System (INIS)

    Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon

    2015-01-01

    The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF − and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN + , and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects

  15. Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

    Energy Technology Data Exchange (ETDEWEB)

    Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave., Urbana, Illinois 61801 (United States)

    2015-06-07

    The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF{sup −} and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN{sup +}, and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects.

  16. Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo

    Science.gov (United States)

    Krogel, Jaron T.; Reboredo, Fernando A.

    2018-01-01

    Quantum Monte Carlo calculations of defect properties of transition metal oxides have become feasible in recent years due to increases in computing power. As the system size has grown, availability of on-node memory has become a limiting factor. Saving memory while minimizing computational cost is now a priority. The main growth in memory demand stems from the B-spline representation of the single particle orbitals, especially for heavier elements such as transition metals where semi-core states are present. Despite the associated memory costs, splines are computationally efficient. In this work, we explore alternatives to reduce the memory usage of splined orbitals without significantly affecting numerical fidelity or computational efficiency. We make use of the kinetic energy operator to both classify and smooth the occupied set of orbitals prior to splining. By using a partitioning scheme based on the per-orbital kinetic energy distributions, we show that memory savings of about 50% is possible for select transition metal oxide systems. For production supercells of practical interest, our scheme incurs a performance penalty of less than 5%.

  17. Relativistic resonances as non-orthogonal states in Hilbert space

    CERN Document Server

    Blum, W

    2003-01-01

    We analyze the energy-momentum properties of relativistic short-lived particles with the result that they are characterized by two 4-vectors: in addition to the familiar energy-momentum vector (timelike) there is an energy-momentum 'spread vector' (spacelike). The wave functions in space and time for unstable particles are constructed. For the relativistic properties of unstable states we refer to Wigner's method of Poincare group representations that are induced by representations of the space-time translation and rotation groups. If stable particles, unstable particles and resonances are treated as elementary objects that are not fundamentally different one has to take into account that they will not generally be orthogonal to each other in their state space. The scalar product between a stable and an unstable state with otherwise identical properties is calculated in a particular Lorentz frame. The spin of an unstable particle is not infinitely sharp but has a 'spin spread' giving rise to 'spin neighbors'....

  18. Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements

    Science.gov (United States)

    Hill, J. Grant; Peterson, Kirk A.

    2017-12-01

    New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

  19. Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements.

    Science.gov (United States)

    Hill, J Grant; Peterson, Kirk A

    2017-12-28

    New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

  20. Perturbation expansion theory corrected from basis set superposition error. I. Locally projected excited orbitals and single excitations.

    Science.gov (United States)

    Nagata, Takeshi; Iwata, Suehiro

    2004-02-22

    The locally projected self-consistent field molecular orbital method for molecular interaction (LP SCF MI) is reformulated for multifragment systems. For the perturbation expansion, two types of the local excited orbitals are defined; one is fully local in the basis set on a fragment, and the other has to be partially delocalized to the basis sets on the other fragments. The perturbation expansion calculations only within single excitations (LP SE MP2) are tested for water dimer, hydrogen fluoride dimer, and colinear symmetric ArM+ Ar (M = Na and K). The calculated binding energies of LP SE MP2 are all close to the corresponding counterpoise corrected SCF binding energy. By adding the single excitations, the deficiency in LP SCF MI is thus removed. The results suggest that the exclusion of the charge-transfer effects in LP SCF MI might indeed be the cause of the underestimation for the binding energy. (c) 2004 American Institute of Physics.

  1. Lithium photoionization cross-section and dynamic polarizability using square integrable basis sets and correlated wave functions

    International Nuclear Information System (INIS)

    Hollauer, E.; Nascimento, M.A.C.

    1985-01-01

    The photoionization cross-section and dynamic polarizability for lithium atom are calculated using a discrete basis set to represent both the bound and the continuum-states of the atom, to construct an approximation to the dynamic polarizability. From the imaginary part of the complex dynamic polarizability one extracts the photoionization cross-section and from its real part the dynamic polarizability. The results are in good agreement with the experiments and other more elaborate calculations (Author) [pt

  2. Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations.

    Science.gov (United States)

    Brandenburg, Jan Gerit; Alessio, Maristella; Civalleri, Bartolomeo; Peintinger, Michael F; Bredow, Thomas; Grimme, Stefan

    2013-09-26

    We extend the previously developed geometrical correction for the inter- and intramolecular basis set superposition error (gCP) to periodic density functional theory (DFT) calculations. We report gCP results compared to those from the standard Boys-Bernardi counterpoise correction scheme and large basis set calculations. The applicability of the method to molecular crystals as the main target is tested for the benchmark set X23. It consists of 23 noncovalently bound crystals as introduced by Johnson et al. (J. Chem. Phys. 2012, 137, 054103) and refined by Tkatchenko et al. (J. Chem. Phys. 2013, 139, 024705). In order to accurately describe long-range electron correlation effects, we use the standard atom-pairwise dispersion correction scheme DFT-D3. We show that a combination of DFT energies with small atom-centered basis sets, the D3 dispersion correction, and the gCP correction can accurately describe van der Waals and hydrogen-bonded crystals. Mean absolute deviations of the X23 sublimation energies can be reduced by more than 70% and 80% for the standard functionals PBE and B3LYP, respectively, to small residual mean absolute deviations of about 2 kcal/mol (corresponding to 13% of the average sublimation energy). As a further test, we compute the interlayer interaction of graphite for varying distances and obtain a good equilibrium distance and interaction energy of 6.75 Å and -43.0 meV/atom at the PBE-D3-gCP/SVP level. We fit the gCP scheme for a recently developed pob-TZVP solid-state basis set and obtain reasonable results for the X23 benchmark set and the potential energy curve for water adsorption on a nickel (110) surface.

  3. Basis Set Convergence of Indirect Spin-Spin Coupling Constants in the Kohn-Sham Limit for Several Small Molecules

    Czech Academy of Sciences Publication Activity Database

    Kupka, T.; Nieradka, M.; Stachów, M.; Pluta, T.; Nowak, P.; Kjaer, H.; Kongsted, J.; Kaminský, Jakub

    2012-01-01

    Roč. 116, č. 14 (2012), s. 3728-3738 ISSN 1089-5639 R&D Projects: GA ČR GPP208/10/P356 Institutional research plan: CEZ:AV0Z40550506 Keywords : consistent basis-sets * density-functional methods * ab-inition calculations * polarization propagator approximation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.771, year: 2012

  4. Calculations of wavefunctions and energies of electron system in Coulomb potential by variational method without a basis set

    International Nuclear Information System (INIS)

    Bykov, V.P.; Gerasimov, A.V.

    1992-08-01

    A new variational method without a basis set for calculation of the eigenvalues and eigenfunctions of Hamiltonians is suggested. The expansion of this method for the Coulomb potentials is given. Calculation of the energy and charge distribution in the two-electron system for different values of the nuclear charge Z is made. It is shown that at small Z the Coulomb forces disintegrate the electron cloud into two clots. (author). 3 refs, 4 figs, 1 tab

  5. Optimization of metabolite basis sets prior to quantitation in magnetic resonance spectroscopy: an approach based on quantum mechanics

    International Nuclear Information System (INIS)

    Lazariev, A; Graveron-Demilly, D; Allouche, A-R; Aubert-Frécon, M; Fauvelle, F; Piotto, M; Elbayed, K; Namer, I-J; Van Ormondt, D

    2011-01-01

    High-resolution magic angle spinning (HRMAS) nuclear magnetic resonance (NMR) is playing an increasingly important role for diagnosis. This technique enables setting up metabolite profiles of ex vivo pathological and healthy tissue. The need to monitor diseases and pharmaceutical follow-up requires an automatic quantitation of HRMAS 1 H signals. However, for several metabolites, the values of chemical shifts of proton groups may slightly differ according to the micro-environment in the tissue or cells, in particular to its pH. This hampers the accurate estimation of the metabolite concentrations mainly when using quantitation algorithms based on a metabolite basis set: the metabolite fingerprints are not correct anymore. In this work, we propose an accurate method coupling quantum mechanical simulations and quantitation algorithms to handle basis-set changes. The proposed algorithm automatically corrects mismatches between the signals of the simulated basis set and the signal under analysis by maximizing the normalized cross-correlation between the mentioned signals. Optimized chemical shift values of the metabolites are obtained. This method, QM-QUEST, provides more robust fitting while limiting user involvement and respects the correct fingerprints of metabolites. Its efficiency is demonstrated by accurately quantitating 33 signals from tissue samples of human brains with oligodendroglioma, obtained at 11.7 tesla. The corresponding chemical shift changes of several metabolites within the series are also analyzed

  6. Optimization of metabolite basis sets prior to quantitation in magnetic resonance spectroscopy: an approach based on quantum mechanics

    Science.gov (United States)

    Lazariev, A.; Allouche, A.-R.; Aubert-Frécon, M.; Fauvelle, F.; Piotto, M.; Elbayed, K.; Namer, I.-J.; van Ormondt, D.; Graveron-Demilly, D.

    2011-11-01

    High-resolution magic angle spinning (HRMAS) nuclear magnetic resonance (NMR) is playing an increasingly important role for diagnosis. This technique enables setting up metabolite profiles of ex vivo pathological and healthy tissue. The need to monitor diseases and pharmaceutical follow-up requires an automatic quantitation of HRMAS 1H signals. However, for several metabolites, the values of chemical shifts of proton groups may slightly differ according to the micro-environment in the tissue or cells, in particular to its pH. This hampers the accurate estimation of the metabolite concentrations mainly when using quantitation algorithms based on a metabolite basis set: the metabolite fingerprints are not correct anymore. In this work, we propose an accurate method coupling quantum mechanical simulations and quantitation algorithms to handle basis-set changes. The proposed algorithm automatically corrects mismatches between the signals of the simulated basis set and the signal under analysis by maximizing the normalized cross-correlation between the mentioned signals. Optimized chemical shift values of the metabolites are obtained. This method, QM-QUEST, provides more robust fitting while limiting user involvement and respects the correct fingerprints of metabolites. Its efficiency is demonstrated by accurately quantitating 33 signals from tissue samples of human brains with oligodendroglioma, obtained at 11.7 tesla. The corresponding chemical shift changes of several metabolites within the series are also analyzed.

  7. Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: Application to SSSH

    Science.gov (United States)

    Kolmann, Stephen J.; Jordan, Meredith J. T.

    2010-02-01

    One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol-1 at the CCSD(T)/6-31G∗ level of theory, has a 4 kJ mol-1 dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol-1 lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol-1 lower in energy at the CCSD(T)/6-31G∗ level of theory. Ideally, for sub-kJ mol-1 thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

  8. Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: application to SSSH.

    Science.gov (United States)

    Kolmann, Stephen J; Jordan, Meredith J T

    2010-02-07

    One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol(-1) at the CCSD(T)/6-31G* level of theory, has a 4 kJ mol(-1) dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol(-1) lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol(-1) lower in energy at the CCSD(T)/6-31G* level of theory. Ideally, for sub-kJ mol(-1) thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

  9. The investigation of the non-orthogonal basis expansion method for a three-fermion system

    International Nuclear Information System (INIS)

    Baoqiu Chen; Kentucky Univ., Lexington, KY

    1992-01-01

    In this paper, the non-orthogonal basis expansion method has been extended to solve a three-fermion system. The radial wavefunction of such a system is expanded in terms of a non-orthogonal Gaussian basis. All matrix elements of the Hamiltonian, including the central, tensor and spin-orbit potentials are derived in analytical forms. The new method simplifies the three-body system calculations, which are usually rather tedious by other methods. The method can be used to calculate energies for both the ground state and low excited states and has been used further to investigate the other nuclear properties of a three-body system such as Λ 3 H. (Author)

  10. Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH.

    Science.gov (United States)

    Usvyat, Denis; Civalleri, Bartolomeo; Maschio, Lorenzo; Dovesi, Roberto; Pisani, Cesare; Schütz, Martin

    2011-06-07

    The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Møller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basis sets, which contain linear dependencies, are processed only at the MP2 stage via a dual basis set scheme. The local approximation (domain) error has been consistently eliminated by expanding the orbital excitation domains. As a final result, it is demonstrated that the complete basis set limit can be reached for both HF and local MP2 periodic calculations, and a general scheme is outlined for the definition of high-quality atomic-orbital basis sets for solids. © 2011 American Institute of Physics

  11. Dynamical electron diffraction simulation for non-orthogonal crystal system by a revised real space method.

    Science.gov (United States)

    Lv, C L; Liu, Q B; Cai, C Y; Huang, J; Zhou, G W; Wang, Y G

    2015-01-01

    In the transmission electron microscopy, a revised real space (RRS) method has been confirmed to be a more accurate dynamical electron diffraction simulation method for low-energy electron diffraction than the conventional multislice method (CMS). However, the RRS method can be only used to calculate the dynamical electron diffraction of orthogonal crystal system. In this work, the expression of the RRS method for non-orthogonal crystal system is derived. By taking Na2 Ti3 O7 and Si as examples, the correctness of the derived RRS formula for non-orthogonal crystal system is confirmed by testing the coincidence of numerical results of both sides of Schrödinger equation; moreover, the difference between the RRS method and the CMS for non-orthogonal crystal system is compared at the accelerating voltage range from 40 to 10 kV. Our results show that the CMS method is almost the same as the RRS method for the accelerating voltage above 40 kV. However, when the accelerating voltage is further lowered to 20 kV or below, the CMS method introduces significant errors, not only for the higher-order Laue zone diffractions, but also for zero-order Laue zone. These indicate that the RRS method for non-orthogonal crystal system is necessary to be used for more accurate dynamical simulation when the accelerating voltage is low. Furthermore, the reason for the increase of differences between those diffraction patterns calculated by the RRS method and the CMS method with the decrease of the accelerating voltage is discussed. © 2015 The Authors Journal of Microscopy © 2015 Royal Microscopical Society.

  12. Unambiguous modification of nonorthogonal single- and two-photon polarization states

    International Nuclear Information System (INIS)

    Torres-Ruiz, F. A.; Aguirre, J.; Delgado, A.; Lima, G.; Neves, L.; Roa, L.; Saavedra, C.; Padua, S.

    2009-01-01

    In this paper we propose a probabilistic method which allows an unambiguous modification of two nonorthogonal quantum states. We experimentally implement this protocol by using two-photon polarization states generated in the process of spontaneous parametric down conversion. In the experiment, for codifying initial quantum states, we consider single-photon states and heralded detection. We show that the application of this protocol to entangled states allows a fine control of the amount of entanglement of the initial state.

  13. Non-orthogonal transmission in multi-user systems with Grassmannian beamforming

    KAUST Repository

    Xia, Minghua

    2011-06-01

    Aiming to achieve the sum-rate capacity in multiuser multi-input multi-output (MIMO) channels with N t antennas implemented at the transmitter, opportunistic beamforming (OBF) generates N t orthonormal beams and serves N t users during each transmission, which results in high scheduling delay over the users, especially in densely populated wireless networks. Non-orthogonal OBF with more than N t transmit beams can be exploited to serve more users simultaneously and further decreases scheduling delay. However, the inter-beam interference will inevitably deteriorate the sum-rate. Therefore, there is a tradeoff between the sum-rate and the increasing number of transmit beams. In this context, the sum-rate of non-orthogonal OBF with N > N t beams are studied, where the transmitter is based on the Grassmannian beamforming. Our results show that non-orthogonal OBF is an interference-limited system. Moreover, when the inter-beam interference reaches its minimum for fixed N t and N, the sum-rate scales as N ln (N/N-N t) and it decreases monotonically with N for fixed N t. Numerical results corroborate the accuracy of our analyses. © 2011 IEEE.

  14. A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

    Science.gov (United States)

    Simon, Sílvia; Duran, Miquel

    1997-08-01

    Quantum molecular similarity (QMS) techniques are used to assess the response of the electron density of various small molecules to application of a static, uniform electric field. Likewise, QMS is used to analyze the changes in electron density generated by the process of floating a basis set. The results obtained show an interrelation between the floating process, the optimum geometry, and the presence of an external field. Cases involving the Le Chatelier principle are discussed, and an insight on the changes of bond critical point properties, self-similarity values and density differences is performed.

  15. An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies.

    Science.gov (United States)

    Feller, David; Peterson, Kirk A

    2013-08-28

    The effectiveness of the recently developed, explicitly correlated coupled cluster method CCSD(T)-F12b is examined in terms of its ability to reproduce atomization energies derived from complete basis set extrapolations of standard CCSD(T). Most of the standard method findings were obtained with aug-cc-pV7Z or aug-cc-pV8Z basis sets. For a few homonuclear diatomic molecules it was possible to push the basis set to the aug-cc-pV9Z level. F12b calculations were performed with the cc-pVnZ-F12 (n = D, T, Q) basis set sequence and were also extrapolated to the basis set limit using a Schwenke-style, parameterized formula. A systematic bias was observed in the F12b method with the (VTZ-F12/VQZ-F12) basis set combination. This bias resulted in the underestimation of reference values associated with small molecules (valence correlation energies 0.5 E(h)) and an even larger overestimation of atomization energies for bigger systems. Consequently, caution should be exercised in the use of F12b for high accuracy studies. Root mean square and mean absolute deviation error metrics for this basis set combination were comparable to complete basis set values obtained with standard CCSD(T) and the aug-cc-pVDZ through aug-cc-pVQZ basis set sequence. However, the mean signed deviation was an order of magnitude larger. Problems partially due to basis set superposition error were identified with second row compounds which resulted in a weak performance for the smaller VDZ-F12/VTZ-F12 combination of basis sets.

  16. Symmetry Adapted Basis Sets

    DEFF Research Database (Denmark)

    Avery, John Scales; Rettrup, Sten; Avery, James Emil

    automatically with computer techniques. The method has a wide range of applicability, and can be used to solve difficult eigenvalue problems in a number of fields. The book is of special interest to quantum theorists, computer scientists, computational chemists and applied mathematicians....

  17. Chemical bonding analysis for solid-state systems using intrinsic oriented quasiatomic minimal-basis-set orbitals

    International Nuclear Information System (INIS)

    Yao, Y.X.; Wang, C.Z.; Ho, K.M.

    2010-01-01

    A chemical bonding scheme is presented for the analysis of solid-state systems. The scheme is based on the intrinsic oriented quasiatomic minimal-basis-set orbitals (IO-QUAMBOs) previously developed by Ivanic and Ruedenberg for molecular systems. In the solid-state scheme, IO-QUAMBOs are generated by a unitary transformation of the quasiatomic orbitals located at each site of the system with the criteria of maximizing the sum of the fourth power of interatomic orbital bond order. Possible bonding and antibonding characters are indicated by the single particle matrix elements, and can be further examined by the projected density of states. We demonstrate the method by applications to graphene and (6,0) zigzag carbon nanotube. The oriented-orbital scheme automatically describes the system in terms of sp 2 hybridization. The effect of curvature on the electronic structure of the zigzag carbon nanotube is also manifested in the deformation of the intrinsic oriented orbitals as well as a breaking of symmetry leading to nonzero single particle density matrix elements. In an additional study, the analysis is performed on the Al 3 V compound. The main covalent bonding characters are identified in a straightforward way without resorting to the symmetry analysis. Our method provides a general way for chemical bonding analysis of ab initio electronic structure calculations with any type of basis sets.

  18. Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Witte, Jonathon [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Neaton, Jeffrey B. [Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Physics, University of California, Berkeley, California 94720 (United States); Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720 (United States); Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2016-05-21

    With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen’s pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

  19. Simulations of smog-chamber experiments using the two-dimensional volatility basis set: linear oxygenated precursors.

    Science.gov (United States)

    Chacon-Madrid, Heber J; Murphy, Benjamin N; Pandis, Spyros N; Donahue, Neil M

    2012-10-16

    We use a two-dimensional volatility basis set (2D-VBS) box model to simulate secondary organic aerosol (SOA) mass yields of linear oxygenated molecules: n-tridecanal, 2- and 7-tridecanone, 2- and 7-tridecanol, and n-pentadecane. A hybrid model with explicit, a priori treatment of the first-generation products for each precursor molecule, followed by a generic 2D-VBS mechanism for later-generation chemistry, results in excellent model-measurement agreement. This strongly confirms that the 2D-VBS mechanism is a predictive tool for SOA modeling but also suggests that certain important first-generation products for major primary SOA precursors should be treated explicitly for optimal SOA predictions.

  20. Development of 3D CFD code based on structured non-orthogonal grids

    International Nuclear Information System (INIS)

    Vaidya, Abhijeet Mohan; Maheshwari, Naresh Kumar; Rama Rao, A.

    2016-01-01

    Most of the nuclear industry problems involve complex geometries. Solution of flow and heat transfer over complex geometries is a very important requirement for designing new reactor systems. Hence development of a general purpose three dimensional (3D) CFD code is undertaken. For handling complex shape of computational domain, implementation on structured non-orthogonal coordinates is being done. The code is validated by comparing its results for 3D inclined lid driven cavity at different inclination angles and Reynolds numbers with OpenFOAM results. This paper contains formulation and validation of the new code developed. (author)

  1. On the Analytical Solution of Non-Orthogonal Stagnation Point Flow towards a Stretching Sheet

    DEFF Research Database (Denmark)

    Kimiaeifar, Amin; Bagheri, G. H.; Barari, Amin

    2011-01-01

    An analytical solution for non-orthogonal stagnation point for the steady flow of a viscous and incompressible fluid is presented. The governing nonlinear partial differential equations for the flow field are reduced to ordinary differential equations by using similarity transformations existed...... in the literature and are solved analytically by means of the Homotopy Analysis Method (HAM). The comparison of results from this paper and those published in the literature confirms the precise accuracy of the HAM. The resulting analytical equation from HAM is valid for entire physical domain and effective...

  2. Non-orthogonal configuration interaction for the calculation of multielectron excited states

    Energy Technology Data Exchange (ETDEWEB)

    Sundstrom, Eric J., E-mail: eric.jon.sundstrom@berkeley.edu; Head-Gordon, Martin [Department of Chemistry, University of California Berkeley, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2014-03-21

    We apply Non-orthogonal Configuration Interaction (NOCI) to molecular systems where multielectron excitations, in this case double excitations, play a substantial role: the linear polyenes and β-carotene. We demonstrate that NOCI when applied to systems with extended conjugation, provides a qualitatively correct wavefunction at a fraction of the cost of many other multireference treatments. We also present a new extension to this method allowing for purification of higher-order spin states by utilizing Generalized Hartree-Fock Slater determinants and the details for computing 〈S{sup 2}〉 for the ground and excited states.

  3. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

    Science.gov (United States)

    Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

    2008-04-24

    We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results

  4. A novel calibration method for non-orthogonal shaft laser theodolite measurement system

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Bin, E-mail: wubin@tju.edu.cn, E-mail: xueting@tju.edu.cn; Yang, Fengting; Ding, Wen [State Key Laboratory of Precision Measuring Technology and Instruments, Tianjin University, Tianjin 300072 (China); Xue, Ting, E-mail: wubin@tju.edu.cn, E-mail: xueting@tju.edu.cn [College of Electrical Engineering and Automation, Tianjin Key Laboratory of Process Measurement and Control, Tianjin University, Tianjin 300072 (China)

    2016-03-15

    Non-orthogonal shaft laser theodolite (N-theodolite) is a new kind of large-scale metrological instrument made up by two rotary tables and one collimated laser. There are three axes for an N-theodolite. According to naming conventions in traditional theodolite, rotary axes of two rotary tables are called as horizontal axis and vertical axis, respectively, and the collimated laser beam is named as sight axis. And the difference between N-theodolite and traditional theodolite is obvious, since the former one with no orthogonal and intersecting accuracy requirements. So the calibration method for traditional theodolite is no longer suitable for N-theodolite, while the calibration method applied currently is really complicated. Thus this paper introduces a novel calibration method for non-orthogonal shaft laser theodolite measurement system to simplify the procedure and to improve the calibration accuracy. A simple two-step process, calibration for intrinsic parameters and for extrinsic parameters, is proposed by the novel method. And experiments have shown its efficiency and accuracy.

  5. Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO-DFT.

    Science.gov (United States)

    Götz, Andreas W; Kollmar, Christian; Hess, Bernd A

    2005-09-01

    We present a systematic procedure for the optimization of the expansion basis for the limited expansion of diatomic overlap density functional theory (LEDO-DFT) and report on optimized auxiliary orbitals for the Ahlrichs split valence plus polarization basis set (SVP) for the elements H, Li--F, and Na--Cl. A new method to deal with near-linear dependences in the LEDO expansion basis is introduced, which greatly reduces the computational effort of LEDO-DFT calculations. Numerical results for a test set of small molecules demonstrate the accuracy of electronic energies, structural parameters, dipole moments, and harmonic frequencies. For larger molecular systems the numerical errors introduced by the LEDO approximation can lead to an uncontrollable behavior of the self-consistent field (SCF) process. A projection technique suggested by Löwdin is presented in the framework of LEDO-DFT, which guarantees for SCF convergence. Numerical results on some critical test molecules suggest the general applicability of the auxiliary orbitals presented in combination with this projection technique. Timing results indicate that LEDO-DFT is competitive with conventional density fitting methods. (c) 2005 Wiley Periodicals, Inc.

  6. Nonorthogonal multiple access and carrierless amplitude phase modulation for flexible multiuser provisioning in 5G mobile networks

    NARCIS (Netherlands)

    Altabas, J.A.; Rommel, S.; Puerta, R.; Izquierdo, D.; Ignacio Garces, J.; Antonio Lazaro, J.; Vegas Olmos, J.J.; Tafur Monroy, I.

    2017-01-01

    In this paper, a combined nonorthogonal multiple access (NOMA) and multiband carrierless amplitude phase modulation (multiCAP) scheme is proposed for capacity enhancement of and flexible resource provisioning in 5G mobile networks. The proposed scheme is experimentally evaluated over a W-band

  7. Removal of nonorthogonality in the Born theory used for study of electron capture in high energy ion-atom collisions

    International Nuclear Information System (INIS)

    Kimura, M.

    1989-01-01

    We show the complete removal of the nonorthogonality of wave functions between initial and final states in the Born theory. Hence, this treatment offers more realistic electron capture cross sections in high energy ion-atom collisions. Representative results for resonant electron capture in H + + H collision are discussed in conjunction with other perturbative results. 10 refs., 1 fig

  8. Performance assessment of density functional methods with Gaussian and Slater basis sets using 7σ orbital momentum distributions of N2O

    Science.gov (United States)

    Wang, Feng; Pang, Wenning; Duffy, Patrick

    2012-12-01

    Performance of a number of commonly used density functional methods in chemistry (B3LYP, Bhandh, BP86, PW91, VWN, LB94, PBe0, SAOP and X3LYP and the Hartree-Fock (HF) method) has been assessed using orbital momentum distributions of the 7σ orbital of nitrous oxide (NNO), which models electron behaviour in a chemically significant region. The density functional methods are combined with a number of Gaussian basis sets (Pople's 6-31G*, 6-311G**, DGauss TZVP and Dunning's aug-cc-pVTZ as well as even-tempered Slater basis sets, namely, et-DZPp, et-QZ3P, et-QZ+5P and et-pVQZ). Orbital momentum distributions of the 7σ orbital in the ground electronic state of NNO, which are obtained from a Fourier transform into momentum space from single point electronic calculations employing the above models, are compared with experimental measurement of the same orbital from electron momentum spectroscopy (EMS). The present study reveals information on performance of (a) the density functional methods, (b) Gaussian and Slater basis sets, (c) combinations of the density functional methods and basis sets, that is, the models, (d) orbital momentum distributions, rather than a group of specific molecular properties and (e) the entire region of chemical significance of the orbital. It is found that discrepancies of this orbital between the measured and the calculated occur in the small momentum region (i.e. large r region). In general, Slater basis sets achieve better overall performance than the Gaussian basis sets. Performance of the Gaussian basis sets varies noticeably when combining with different Vxc functionals, but Dunning's augcc-pVTZ basis set achieves the best performance for the momentum distributions of this orbital. The overall performance of the B3LYP and BP86 models is similar to newer models such as X3LYP and SAOP. The present study also demonstrates that the combinations of the density functional methods and the basis sets indeed make a difference in the quality of the

  9. RSA calibration accuracy of a fluoroscopy-based system using nonorthogonal images for measuring functional kinematics

    International Nuclear Information System (INIS)

    Kedgley, Angela E.; Jenkyn, Thomas R.

    2009-01-01

    When performing radiostereometric analysis (RSA) in a clinical setting it may be desirable to orient the two imaging devices nonorthogonally to obtain the best views of an anatomical structure. In this study, a calibration frame was constructed that allowed the relative angles of fiducial and control planes to be adjusted. Precision and accuracy were quantified across multiple trials and orientations. The 90 deg. frame was always of equivalent or greater accuracy than a calibration frame with the fiducial and control planes aligned parallel to the image intensifiers. This study also showed that RSA may be performed with imaging devices at relative angles other than 90 deg. without compromising accuracy. This allows researchers greater freedom in positioning equipment.

  10. Mixing on a spherical shell by cutting and shuffling with non-orthogonal rotation axes

    Science.gov (United States)

    Lynn, Thomas; Umbanhowar, Paul; Ottino, Julio; Lueptow, Richard

    2017-11-01

    We examine a dynamical system that models the mixing of granular material in a half-filled spherical tumbler rotated about two horizontal alternating axes by using the machinery of cutting and shuffling through piecewise-isometries (PWI). Previous restrictions on how the domain is cut and shuffled are relaxed to allow non-orthogonal axes of rotation. Mixing is not only dependent on the amount of rotation used to induce mixing, but also on the relative orientation of the rotation axes. Well mixed regions within the PWI, which have a high density of cuts, typically interact with the periodic cutting boundary for both rotation axes. However, there are parameter combinations where the two rotations cut distinctly separate regions. The three-parameter space (a rotation about each axis and the relative orientation of the axes) is rich with detailed mixing features such as fractal boundaries and elliptic-like non-mixing regions. Supported by National Science Foundation Grant No. CMMI-1435065.

  11. Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations.

    Science.gov (United States)

    Laun, Joachim; Vilela Oliveira, Daniel; Bredow, Thomas

    2018-02-22

    Consistent basis sets of double- and triple-zeta valence with polarization quality for the fifth period have been derived for periodic quantum-chemical solid-state calculations with the crystalline-orbital program CRYSTAL. They are an extension of the pob-TZVP basis sets, and are based on the full-relativistic effective core potentials (ECPs) of the Stuttgart/Cologne group and on the def2-SVP and def2-TZVP valence basis of the Ahlrichs group. We optimized orbital exponents and contraction coefficients to supply robust and stable self-consistent field (SCF) convergence for a wide range of different compounds. The computed crystal structures are compared to those obtained with standard basis sets available from the CRYSTAL basis set database. For the applied hybrid density functional PW1PW, the average deviations of calculated lattice constants from experimental references are smaller with pob-DZVP and pob-TZVP than with standard basis sets. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

  12. Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations

    DEFF Research Database (Denmark)

    Kupka, Teobald; Stachów, Michal; Kaminsky, Jakub

    2013-01-01

    , estimated from calculations with the family of polarizationconsistent pcS-n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and obtained with significantly smaller basis sets pcS-2 and aug-cc-pVTZ-J for the selected......A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2O, H2O, HF, F2, HCN, SiH4 and H2S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T) ), with affordable pcS-2 basis set and corresponding complete basis set results...... set of 37 calculation methods. It was possible to formulate a practical approach of estimating the values of isotropic nuclear magnetic shielding constants at the CCSD(T)/CBS and MP2/CBS levels from affordable CCSD(T)/pcS-2, MP2/pcS-2 and DFT/CBS calculations with pcS-n basis sets. The proposed method...

  13. Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

    International Nuclear Information System (INIS)

    Mao, Yuezhi; Horn, Paul R.; Mardirossian, Narbe; Head-Gordon, Teresa; Skylaris, Chris-Kriton; Head-Gordon, Martin

    2016-01-01

    Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set produces <0.15 kcal/mol root-mean-square deviations for most of the tested TC datasets, and <0.1 kcal/mol for most of the NC datasets. The performance of density functionals near the basis set limit can be even better reproduced. With further improvement to its implementation, MAB-SCF (PC) is a promising lower-cost substitute for conventional large-basis calculations as a method to approach the basis set limit of modern density functionals.

  14. On the Convergence of the ccJ-pVXZ and pcJ-n Basis Sets in CCSD Calculations of Nuclear Spin-Spin Coupling Constants

    DEFF Research Database (Denmark)

    Faber, Rasmus; Sauer, Stephan P. A.

    2018-01-01

    The basis set convergence of nuclear spin-spin coupling constants (SSCC) calculated at the coupled cluster singles and doubles (CCSD) level has been investigated for ten difficult molecules. Eight of the molecules contain fluorine atoms and nine contain double or triple bonds. Results obtained...

  15. Simulating Metabolite Basis Sets for in vivo MRS Quantification; Incorporating details of the PRESS Pulse Sequence by means of the GAMMA C++ library

    NARCIS (Netherlands)

    Van der Veen, J.W.; Van Ormondt, D.; De Beer, R.

    2012-01-01

    In this work we report on generating/using simulated metabolite basis sets for the quantification of in vivo MRS signals, assuming that they have been acquired by using the PRESS pulse sequence. To that end we have employed the classes and functions of the GAMMA C++ library. By using several

  16. Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

    International Nuclear Information System (INIS)

    Frisch, M.J.; Binkley, J.S.; Schaefer, H.F. III

    1984-01-01

    The relative energies of the stationary points on the FH 2 and H 2 CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H 2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Moller--Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H 2 →FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol -1 of the experimental value using the largest basis set considered. The qualitative features of the H 2 CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended

  17. Development of non-orthogonal and 2-dimensional numerical code TFC2D-BFC for fluid flow

    International Nuclear Information System (INIS)

    Park, Ju Yeop; In, Wang Kee; Chun, Tae Hyun; Oh, Dong Seok

    2000-09-01

    The development of algorithm for three dimensional non-orthogonal coordinate system has been made. The algorithm adopts a non-staggered grid system, Cartesian velocity components for independent variables of momentum equations and a SIMPLER algorithm for a pressure correction equation. Except the pressure correction method, the selected grid system and the selected independent variables for momentum equations have been widely used in a commercial code. It is well known that the SIMPLER is superior to the SIMPLE algorithm in the view of convergence rate. Using this algorithm, a two dimensional non-orthogonal numerical code has been completed. The code adopts a structured single square block in a computational domain with a uniform mesh interval. Consequently, any solid body existing in a flow field can be implemented in the numerical code through a blocked-off method which was devised by Patankar

  18. Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Gaigong [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Lin, Lin, E-mail: linlin@math.berkeley.edu [Department of Mathematics, University of California, Berkeley, Berkeley, CA 94720 (United States); Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Hu, Wei, E-mail: whu@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Yang, Chao, E-mail: cyang@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Pask, John E., E-mail: pask1@llnl.gov [Physics Division, Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States)

    2017-04-15

    Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

  19. Non-Orthogonal Multiple Access for Large-Scale 5G Networks: Interference Aware Design

    KAUST Repository

    Ali, Konpal S.

    2017-09-18

    Non-orthogonal multiple access (NOMA) is promoted as a key component of 5G cellular networks. As the name implies, NOMA operation introduces intracell interference (i.e., interference arising within the cell) to the cellular operation. The intracell interference is managed by careful NOMA design (e.g., user clustering and resource allocation) along with successive interference cancellation. However, most of the proposed NOMA designs are agnostic to intercell interference (i.e., interference from outside the cell), which is a major performance limiting parameter in 5G networks. This article sheds light on the drastic negative-impact of intercell interference on the NOMA performance and advocates interference-aware NOMA design that jointly accounts for both intracell and intercell interference. To this end, a case study for fair NOMA operation is presented and intercell interference mitigation techniques for NOMA networks are discussed. This article also investigates the potential of integrating NOMA with two important 5G transmission schemes, namely, full duplex and device-to-device communication. This is important since the ambitious performance defined by the 3rd Generation Partnership Project (3GPP) for 5G is foreseen to be realized via seamless integration of several new technologies and transmission techniques.

  20. Linear transceiver design for nonorthogonal amplify-and-forward protocol using a bit error rate criterion

    KAUST Repository

    Ahmed, Qasim Zeeshan

    2014-04-01

    The ever growing demand of higher data rates can now be addressed by exploiting cooperative diversity. This form of diversity has become a fundamental technique for achieving spatial diversity by exploiting the presence of idle users in the network. This has led to new challenges in terms of designing new protocols and detectors for cooperative communications. Among various amplify-and-forward (AF) protocols, the half duplex non-orthogonal amplify-and-forward (NAF) protocol is superior to other AF schemes in terms of error performance and capacity. However, this superiority is achieved at the cost of higher receiver complexity. Furthermore, in order to exploit the full diversity of the system an optimal precoder is required. In this paper, an optimal joint linear transceiver is proposed for the NAF protocol. This transceiver operates on the principles of minimum bit error rate (BER), and is referred as joint bit error rate (JBER) detector. The BER performance of JBER detector is superior to all the proposed linear detectors such as channel inversion, the maximal ratio combining, the biased maximum likelihood detectors, and the minimum mean square error. The proposed transceiver also outperforms previous precoders designed for the NAF protocol. © 2002-2012 IEEE.

  1. Vibrational frequency scaling factors for correlation consistent basis sets and the methods CC2 and MP2 and their spin-scaled SCS and SOS variants

    Energy Technology Data Exchange (ETDEWEB)

    Friese, Daniel H., E-mail: daniel.h.friese@uit.no [Centre for Theoretical and Computational Chemistry CTCC, Department of Chemistry, University of Tromsø, N-9037 Tromsø (Norway); Törk, Lisa; Hättig, Christof, E-mail: christof.haettig@rub.de [Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44801 Bochum (Germany)

    2014-11-21

    We present scaling factors for vibrational frequencies calculated within the harmonic approximation and the correlated wave-function methods coupled cluster singles and doubles model (CC2) and Møller-Plesset perturbation theory (MP2) with and without a spin-component scaling (SCS or spin-opposite scaling (SOS)). Frequency scaling factors and the remaining deviations from the reference data are evaluated for several non-augmented basis sets of the cc-pVXZ family of generally contracted correlation-consistent basis sets as well as for the segmented contracted TZVPP basis. We find that the SCS and SOS variants of CC2 and MP2 lead to a slightly better accuracy for the scaled vibrational frequencies. The determined frequency scaling factors can also be used for vibrational frequencies calculated for excited states through response theory with CC2 and the algebraic diagrammatic construction through second order and their spin-component scaled variants.

  2. Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: Dispersion, induction, and basis set superposition error

    Science.gov (United States)

    Roy, Dipankar; Marianski, Mateusz; Maitra, Neepa T.; Dannenberg, J. J.

    2012-10-01

    We compare dispersion and induction interactions for noble gas dimers and for Ne, methane, and 2-butyne with HF and LiF using a variety of functionals (including some specifically parameterized to evaluate dispersion interactions) with ab initio methods including CCSD(T) and MP2. We see that inductive interactions tend to enhance dispersion and may be accompanied by charge-transfer. We show that the functionals do not generally follow the expected trends in interaction energies, basis set superposition errors (BSSE), and interaction distances as a function of basis set size. The functionals parameterized to treat dispersion interactions often overestimate these interactions, sometimes by quite a lot, when compared to higher level calculations. Which functionals work best depends upon the examples chosen. The B3LYP and X3LYP functionals, which do not describe pure dispersion interactions, appear to describe dispersion mixed with induction about as accurately as those parametrized to treat dispersion. We observed significant differences in high-level wavefunction calculations in a basis set larger than those used to generate the structures in many of the databases. We discuss the implications for highly parameterized functionals based on these databases, as well as the use of simple potential energy for fitting the parameters rather than experimentally determinable thermodynamic state functions that involve consideration of vibrational states.

  3. Basis set effects on the energy of intramolecular O-H...halogen hydrogen bridges in ortho-halophenols and 2,4-dihalo-malonaldehyde

    International Nuclear Information System (INIS)

    Buemi, Giuseppe

    2004-01-01

    Ab initio calculations of hydrogen bridge energies (E HB ) of 2-halophenols were carried out at various levels of sophistication using a variety of basis sets in order to verify their ability in reproducing the experimentally-determined gas phase ordering, and the related experimental frequencies of the O-H vibration stretching mode. The semiempirical AM1 and PM3 approaches were adopted, too. Calculations were extended to the O-H...X bridge of a particular conformation of 2,4-dihalo-malonaldehyde. The results and their trend with respect to the electronegativity of the halogen series are highly dependant on the basis set. The less sophisticated 3-21G, CEP121G and LANL2DZ basis sets (with and without correlation energy inclusion) predict E HB decreasing on decreasing the electronegativity power whilst the opposite is generally found when more extended bases are used. However, all high level calculations confirm the nearly negligible energy differences between the examined O-H...X bridges

  4. Conversion from non-orthogonally to orthogonally polarized optical single-sideband modulation using optically injected semiconductor lasers.

    Science.gov (United States)

    Hung, Yu-Han; Tseng, Chin-Hao; Hwang, Sheng-Kwang

    2018-06-01

    This Letter investigates an optically injected semiconductor laser for conversion from non-orthogonally to orthogonally polarized optical single-sideband modulation. The underlying mechanism relies solely on nonlinear laser characteristics and, thus, only a typical semiconductor laser is required as the key conversion unit. This conversion can be achieved for a broadly tunable frequency range up to at least 65 GHz. After conversion, the microwave phase quality, including linewidth and phase noise, is mostly preserved, and simultaneous microwave amplification up to 23 dB is feasible.

  5. Performance of Non-Orthogonal Multiple Access (NOMA) in mmWave wireless communications for 5G networks

    DEFF Research Database (Denmark)

    Marcano, Andrea; Christiansen, Henrik Lehrmann

    2017-01-01

    Among the key technologies that have been identified as capacity boosters for fifth generation - 5G - mobile networks, are millimeter wave (mmWave) transmissions and non-orthogonal multiple access (NOMA). The large amount of spectrum available at mmWave frequencies combined with a more effective...... use of available resources, helps improving the overall capacity. NOMA, unlike orthogonal multiple access (OMA) methods, allows sharing the same frequency resources at the same time, by implementing adaptive power allocation. In this paper we present a performance analysis of NOMA in mmWave cells...

  6. Handbook of Gaussian basis sets

    International Nuclear Information System (INIS)

    Poirier, R.; Kari, R.; Csizmadia, I.G.

    1985-01-01

    A collection of a large body of information is presented useful for chemists involved in molecular Gaussian computations. Every effort has been made by the authors to collect all available data for cartesian Gaussian as found in the literature up to July of 1984. The data in this text includes a large collection of polarization function exponents but in this case the collection is not complete. Exponents for Slater type orbitals (STO) were included for completeness. This text offers a collection of Gaussian exponents primarily without criticism. (Auth.)

  7. Evaluation of one-dimensional and two-dimensional volatility basis sets in simulating the aging of secondary organic aerosol with smog-chamber experiments.

    Science.gov (United States)

    Zhao, Bin; Wang, Shuxiao; Donahue, Neil M; Chuang, Wayne; Hildebrandt Ruiz, Lea; Ng, Nga L; Wang, Yangjun; Hao, Jiming

    2015-02-17

    We evaluate the one-dimensional volatility basis set (1D-VBS) and two-dimensional volatility basis set (2D-VBS) in simulating the aging of SOA derived from toluene and α-pinene against smog-chamber experiments. If we simulate the first-generation products with empirical chamber fits and the subsequent aging chemistry with a 1D-VBS or a 2D-VBS, the models mostly overestimate the SOA concentrations in the toluene oxidation experiments. This is because the empirical chamber fits include both first-generation oxidation and aging; simulating aging in addition to this results in double counting of the initial aging effects. If the first-generation oxidation is treated explicitly, the base-case 2D-VBS underestimates the SOA concentrations and O:C increase of the toluene oxidation experiments; it generally underestimates the SOA concentrations and overestimates the O:C increase of the α-pinene experiments. With the first-generation oxidation treated explicitly, we could modify the 2D-VBS configuration individually for toluene and α-pinene to achieve good model-measurement agreement. However, we are unable to simulate the oxidation of both toluene and α-pinene with the same 2D-VBS configuration. We suggest that future models should implement parallel layers for anthropogenic (aromatic) and biogenic precursors, and that more modeling studies and laboratory research be done to optimize the "best-guess" parameters for each layer.

  8. Electronic structure of crystalline uranium nitrides UN, U{sub 2}N{sub 3} and UN{sub 2}: LCAO calculations with the basis set optimization

    Energy Technology Data Exchange (ETDEWEB)

    Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V [Department of Quantum Chemistry, St. Petersburg State University, University Prospect 26, Stary Peterghof, St. Petersburg, 198504 (Russian Federation)], E-mail: re1973@re1973.spb.edu

    2008-06-01

    The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U{sub 2}N{sub 3} and UN{sub 2} are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U{sub 2}N{sub 3} crystals; UN{sub 2} crystal has the semiconducting nature.

  9. Electronic structure of crystalline uranium nitrides UN, U2N3 and UN2: LCAO calculations with the basis set optimization

    International Nuclear Information System (INIS)

    Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V

    2008-01-01

    The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U 2 N 3 and UN 2 are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U 2 N 3 crystals; UN 2 crystal has the semiconducting nature

  10. The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods.

    Science.gov (United States)

    Lynch, Benjamin J; Zhao, Yan; Truhlar, Donald G

    2005-03-03

    Three new multicoefficient correlation methods (MCCMs) called BMC-QCISD, BMC-CCSD, and BMC-CCSD-C are optimized against 274 data that include atomization energies, electron affinities, ionization potentials, and reaction barrier heights. A new basis set called 6-31B(d) is developed and used as part of the new methods. BMC-QCISD has mean unsigned errors in calculating atomization energies per bond and barrier heights of 0.49 and 0.80 kcal/mol, respectively. BMC-CCSD has mean unsigned errors of 0.42 and 0.71 kcal/mol for the same two quantities. BMC-CCSD-C is an equally effective variant of BMC-CCSD that employs Cartesian rather than spherical harmonic basis sets. The mean unsigned error of BMC-CCSD or BMC-CCSD-C for atomization energies, barrier heights, ionization potentials, and electron affinities is 22% lower than G3SX(MP2) at an order of magnitude less cost for gradients for molecules with 9-13 atoms, and it scales better (N6 vs N,7 where N is the number of atoms) when the size of the molecule is increased.

  11. Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

    Science.gov (United States)

    Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo

    2014-01-01

    Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets. PMID:24526929

  12. Evolution in time of an N-atom system. I. A physical basis set for the projection of the master equation

    International Nuclear Information System (INIS)

    Freedhoff, Helen

    2004-01-01

    We study an aggregate of N identical two-level atoms (TLA's) coupled by the retarded interatomic interaction, using the Lehmberg-Agarwal master equation. First, we calculate the entangled eigenstates of the system; then, we use these eigenstates as a basis set for the projection of the master equation. We demonstrate that in this basis the equations of motion for the level populations, as well as the expressions for the emission and absorption spectra, assume a simple mathematical structure and allow for a transparent physical interpretation. To illustrate the use of the general theory in emission processes, we study an isosceles triangle of atoms, and present in the long wavelength limit the (cascade) emission spectrum for a hexagon of atoms fully excited at t=0. To illustrate its use for absorption processes, we tabulate (in the same limit) the biexciton absorption frequencies, linewidths, and relative intensities for polygons consisting of N=2,...,9 TLA's

  13. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.

    Science.gov (United States)

    Kruse, Holger; Grimme, Stefan

    2012-04-21

    A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model

  14. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit

    Science.gov (United States)

    Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias

    2007-11-01

    The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second order Møller-Plesset perturbation theory (MP2). Errors from basis set incompleteness have been minimized in both the MP2 reference data and the DFT calculations, thus enabling a consistent systematic evaluation of the true performance of the tested functionals. Among all the functionals considered, the hybrid X3LYP and PBE0 functionals offer the best performance and among the nonhybrid generalized gradient approximation functionals, mPWLYP and PBE1W perform best. The popular BLYP and B3LYP functionals consistently underbind and PBE and PW91 display rather variable performance with cluster size.

  15. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

    Science.gov (United States)

    Kruse, Holger; Grimme, Stefan

    2012-04-01

    A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model

  16. Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework

    Science.gov (United States)

    Hutter, Jürg

    2003-03-01

    An efficient formulation of time-dependent linear response density functional theory for the use within the plane wave basis set framework is presented. The method avoids the transformation of the Kohn-Sham matrix into the canonical basis and references virtual orbitals only through a projection operator. Using a Lagrangian formulation nuclear derivatives of excited state energies within the Tamm-Dancoff approximation are derived. The algorithms were implemented into a pseudo potential/plane wave code and applied to the calculation of adiabatic excitation energies, optimized geometries and vibrational frequencies of three low lying states of formaldehyde. An overall good agreement with other time-dependent density functional calculations, multireference configuration interaction calculations and experimental data was found.

  17. Electronic structure of thin films by the self-consistent numerical-basis-set linear combination of atomic orbitals method: Ni(001)

    International Nuclear Information System (INIS)

    Wang, C.S.; Freeman, A.J.

    1979-01-01

    We present the self-consistent numerical-basis-set linear combination of atomic orbitals (LCAO) discrete variational method for treating the electronic structure of thin films. As in the case of bulk solids, this method provides for thin films accurate solutions of the one-particle local density equations with a non-muffin-tin potential. Hamiltonian and overlap matrix elements are evaluated accurately by means of a three-dimensional numerical Diophantine integration scheme. Application of this method is made to the self-consistent solution of one-, three-, and five-layer Ni(001) unsupported films. The LCAO Bloch basis set consists of valence orbitals (3d, 4s, and 4p states for transition metals) orthogonalized to the frozen-core wave functions. The self-consistent potential is obtained iteratively within the superposition of overlapping spherical atomic charge density model with the atomic configurations treated as adjustable parameters. Thus the crystal Coulomb potential is constructed as a superposition of overlapping spherically symmetric atomic potentials and, correspondingly, the local density Kohn-Sham (α = 2/3) potential is determined from a superposition of atomic charge densities. At each iteration in the self-consistency procedure, the crystal charge density is evaluated using a sampling of 15 independent k points in (1/8)th of the irreducible two-dimensional Brillouin zone. The total density of states (DOS) and projected local DOS (by layer plane) are calculated using an analytic linear energy triangle method (presented as an Appendix) generalized from the tetrahedron scheme for bulk systems. Distinct differences are obtained between the surface and central plane local DOS. The central plane DOS is found to converge rapidly to the DOS of bulk paramagnetic Ni obtained by Wang and Callaway. Only a very small surplus charge (0.03 electron/atom) is found on the surface planes, in agreement with jellium model calculations

  18. Development of new auxiliary basis functions of the Karlsruhe segmented contracted basis sets including diffuse basis functions (def2-SVPD, def2-TZVPPD, and def2-QVPPD) for RI-MP2 and RI-CC calculations.

    Science.gov (United States)

    Hellweg, Arnim; Rappoport, Dmitrij

    2015-01-14

    We report optimized auxiliary basis sets for use with the Karlsruhe segmented contracted basis sets including moderately diffuse basis functions (Rappoport and Furche, J. Chem. Phys., 2010, 133, 134105) in resolution-of-the-identity (RI) post-self-consistent field (post-SCF) computations for the elements H-Rn (except lanthanides). The errors of the RI approximation using optimized auxiliary basis sets are analyzed on a comprehensive test set of molecules containing the most common oxidation states of each element and do not exceed those of the corresponding unaugmented basis sets. During these studies an unsatisfying performance of the def2-SVP and def2-QZVPP auxiliary basis sets for Barium was found and improved sets are provided. We establish the versatility of the def2-SVPD, def2-TZVPPD, and def2-QZVPPD basis sets for RI-MP2 and RI-CC (coupled-cluster) energy and property calculations. The influence of diffuse basis functions on correlation energy, basis set superposition error, atomic electron affinity, dipole moments, and computational timings is evaluated at different levels of theory using benchmark sets and showcase examples.

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

    Science.gov (United States)

    Kähler, Sven; Olsen, Jeppe

    2017-11-01

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

  20. A non-orthogonal harmonic-oscillator basis for three-body problems

    International Nuclear Information System (INIS)

    Agrello, D.A.; Aguilera-Navarro, V.C.; Chacon, E.

    1979-01-01

    A set of harmonic-oscillator states suitable for the representation of the wave function of the bound states of a system of three identical particles, is presented. As an illustration of the possibilities of the states defined in this paper, they are applied in a variational determination of the lowest symmetric S state of 12 C, in the model of three structureless α particles interacting through the Coulomb force plus a phenomenological two-body force. (author) [pt

  1. Relaxation of functions of STO-3G and 6-31G* basis sets in the series of isoelectronic to LiF molecule

    International Nuclear Information System (INIS)

    Ermakov, A.I.; Belousov, V.V.

    2007-01-01

    Relaxation effect of functions of the basis sets (BS) STO-3G and 6-31G* on their equilibration in the series of isoelectron molecules: LiF, BeO, BN and C 2 is considered. Values of parameters (exponential factor of basis functions, orbital exponents of Gauss primitives and coefficients of their grouping) of basis functions in molecules are discovered using the criterion of minimum of energy by the unlimited Hartree-Fock method calculations (UHF) with the help of direct optimization of parameters: the simplex-method and Rosenbrock method. Certain schemes of optimization differing by the amount of varying parameters have been done. Interaction of basis functions parameters of concerned sets through medium values of the Gauss exponents is established. Effects of relaxation on the change of full energy and relative errors of the calculations of interatomic distances, normal oscillations frequencies, dissociation energy and other properties of molecules are considered. Change of full energy during the relaxation of basis functions (RBF) STO-3G and 6-31G* amounts 1100 and 80 kJ/mol correspondingly, and it is in need of the account during estimation of energetic characteristics, especially for systems with high-polar chemical bonds. The relaxation BS STO-3G practically in all considered cases improves description of molecular properties, whereas the relaxation BS 6-31G* lightly effects on its equilibration [ru

  2. Roothaan’s approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.; Vargas, Rubicelia; Garza, Jorge, E-mail: jgo@xanum.uam.mx [Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa C. P. 09340, México D. F., México (Mexico)

    2015-07-21

    In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.

  3. Roothaan's approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior.

    Science.gov (United States)

    Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M; Vargas, Rubicelia; Garza, Jorge

    2015-07-21

    In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.

  4. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit

    KAUST Repository

    Richard, Ryan M.

    2016-01-05

    © 2016 American Chemical Society. In designing organic materials for electronics applications, particularly for organic photovoltaics (OPV), the ionization potential (IP) of the donor and the electron affinity (EA) of the acceptor play key roles. This makes OPV design an appealing application for computational chemistry since IPs and EAs are readily calculable from most electronic structure methods. Unfortunately reliable, high-accuracy wave function methods, such as coupled cluster theory with single, double, and perturbative triples [CCSD(T)] in the complete basis set (CBS) limit are too expensive for routine applications to this problem for any but the smallest of systems. One solution is to calibrate approximate, less computationally expensive methods against a database of high-accuracy IP/EA values; however, to our knowledge, no such database exists for systems related to OPV design. The present work is the first of a multipart study whose overarching goal is to determine which computational methods can be used to reliably compute IPs and EAs of electron acceptors. This part introduces a database of 24 known organic electron acceptors and provides high-accuracy vertical IP and EA values expected to be within ±0.03 eV of the true non-relativistic, vertical CCSD(T)/CBS limit. Convergence of IP and EA values toward the CBS limit is studied systematically for the Hartree-Fock, MP2 correlation, and beyond-MP2 coupled cluster contributions to the focal point estimates.

  5. Poetic representation

    DEFF Research Database (Denmark)

    Wulf-Andersen, Trine Østergaard

    2012-01-01

    , and dialogue, of situated participants. The article includes a lengthy example of a poetic representation of one participant’s story, and the author comments on the potentials of ‘doing’ poetic representations as an example of writing in ways that challenges what sometimes goes unasked in participative social...

  6. Evaluation of the Volatility Basis-Set Approach for Modeling Primary and Secondary Organic Aerosol in the Mexico City Metropolitan Area

    Science.gov (United States)

    Tsimpidi, A. P.; Karydis, V. A.; Pandis, S. N.; Zavala, M.; Lei, W.; Molina, L. T.

    2007-12-01

    Anthropogenic air pollution is an increasingly serious problem for public health, agriculture, and global climate. Organic material (OM) contributes ~ 20-50% to the total fine aerosol mass at continental mid-latitudes. Although OM accounts for a large fraction of PM2.5 concentration worldwide, the contributions of primary and secondary organic aerosol have been difficult to quantify. In this study, new primary and secondary organic aerosol modules were added to PMCAMx, a three dimensional chemical transport model (Gaydos et al., 2007), for use with the SAPRC99 chemistry mechanism (Carter, 2000; ENVIRON, 2006) based on recent smog chamber studies (Robinson et al., 2007). The new modeling framework is based on the volatility basis-set approach (Lane et al., 2007): both primary and secondary organic components are assumed to be semivolatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. The emission inventory, which uses as starting point the MCMA 2004 official inventory (CAM, 2006), is modified and the primary organic aerosol (POA) emissions are distributed by volatility based on dilution experiments (Robinson et al., 2007). Sensitivity tests where POA is considered as nonvolatile and POA and SOA as chemically reactive are also described. In all cases PMCAMx is applied in the Mexico City Metropolitan Area during March 2006. The modeling domain covers a 180x180x6 km region in the MCMA with 3x3 km grid resolution. The model predictions are compared with Aerodyne's Aerosol Mass Spectrometry (AMS) observations from the MILAGRO Campaign. References Robinson, A. L.; Donahue, N. M.; Shrivastava, M. K.; Weitkamp, E. A.; Sage, A. M.; Grieshop, A. P.; Lane, T. E.; Pandis, S. N.; Pierce, J. R., 2007. Rethinking organic aerosols: semivolatile emissions and photochemical aging. Science 315, 1259-1262. Gaydos, T. M.; Pinder, R. W.; Koo, B.; Fahey, K. M.; Pandis, S. N., 2007. Development and application of a three- dimensional aerosol

  7. A simple and efficient dispersion correction to the Hartree-Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error.

    Science.gov (United States)

    Yoshida, Tatsusada; Hayashi, Takahisa; Mashima, Akira; Chuman, Hiroshi

    2015-10-01

    One of the most challenging problems in computer-aided drug discovery is the accurate prediction of the binding energy between a ligand and a protein. For accurate estimation of net binding energy ΔEbind in the framework of the Hartree-Fock (HF) theory, it is necessary to estimate two additional energy terms; the dispersion interaction energy (Edisp) and the basis set superposition error (BSSE). We previously reported a simple and efficient dispersion correction, Edisp, to the Hartree-Fock theory (HF-Dtq). In the present study, an approximation procedure for estimating BSSE proposed by Kruse and Grimme, a geometrical counterpoise correction (gCP), was incorporated into HF-Dtq (HF-Dtq-gCP). The relative weights of the Edisp (Dtq) and BSSE (gCP) terms were determined to reproduce ΔEbind calculated with CCSD(T)/CBS or /aug-cc-pVTZ (HF-Dtq-gCP (scaled)). The performance of HF-Dtq-gCP (scaled) was compared with that of B3LYP-D3(BJ)-bCP (dispersion corrected B3LYP with the Boys and Bernadi counterpoise correction (bCP)), by taking ΔEbind (CCSD(T)-bCP) of small non-covalent complexes as 'a golden standard'. As a critical test, HF-Dtq-gCP (scaled)/6-31G(d) and B3LYP-D3(BJ)-bCP/6-31G(d) were applied to the complex model for HIV-1 protease and its potent inhibitor, KNI-10033. The present results demonstrate that HF-Dtq-gCP (scaled) is a useful and powerful remedy for accurately and promptly predicting ΔEbind between a ligand and a protein, albeit it is a simple correction procedure. Copyright © 2015 Elsevier Ltd. All rights reserved.

  8. Antiferromagnetic vs. non-magnetic ε phase of solid oxygen. Periodic density functional theory studies using a localized atomic basis set and the role of exact exchange.

    Science.gov (United States)

    Ramírez-Solís, A; Zicovich-Wilson, C M; Hernández-Lamoneda, R; Ochoa-Calle, A J

    2017-01-25

    The question of the non-magnetic (NM) vs. antiferromagnetic (AF) nature of the ε phase of solid oxygen is a matter of great interest and continuing debate. In particular, it has been proposed that the ε phase is actually composed of two phases, a low-pressure AF ε 1 phase and a higher pressure NM ε 0 phase [Crespo et al., Proc. Natl. Acad. Sci. U. S. A., 2014, 111, 10427]. We address this problem through periodic spin-restricted and spin-polarized Kohn-Sham density functional theory calculations at pressures from 10 to 50 GPa using calibrated GGA and hybrid exchange-correlation functionals with Gaussian atomic basis sets. The two possible configurations for the antiferromagnetic (AF1 and AF2) coupling of the 0 ≤ S ≤ 1 O 2 molecules in the (O 2 ) 4 unit cell were studied. Full enthalpy-driven geometry optimizations of the (O 2 ) 4 unit cells were done to study the pressure evolution of the enthalpy difference between the non-magnetic and both antiferromagnetic structures. We also address the evolution of structural parameters and the spin-per-molecule vs. pressure. We find that the spin-less solution becomes more stable than both AF structures above 50 GPa and, crucially, the spin-less solution yields lattice parameters in much better agreement with experimental data at all pressures than the AF structures. The optimized AF2 broken-symmetry structures lead to large errors of the a and b lattice parameters when compared with experiments. The results for the NM model are in much better agreement with the experimental data than those found for both AF models and are consistent with a completely non-magnetic (O 2 ) 4 unit cell for the low-pressure regime of the ε phase.

  9. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions

    Science.gov (United States)

    Chen, Zhenhua; Chen, Xun; Wu, Wei

    2013-04-01

    In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism.

  10. Evaluation of the volatility basis-set approach for the simulation of organic aerosol formation in the Mexico City metropolitan area

    Directory of Open Access Journals (Sweden)

    A. P. Tsimpidi

    2010-01-01

    Full Text Available New primary and secondary organic aerosol modules have been added to PMCAMx, a three dimensional chemical transport model (CTM, for use with the SAPRC99 chemistry mechanism based on recent smog chamber studies. The new modelling framework is based on the volatility basis-set approach: both primary and secondary organic components are assumed to be semivolatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. This new framework with the use of the new volatility basis parameters for low-NOx and high-NOx conditions tends to predict 4–6 times higher anthropogenic SOA concentrations than those predicted with the older generation of models. The resulting PMCAMx-2008 was applied in Mexico City Metropolitan Area (MCMA for approximately a week during April 2003 during a period of very low regional biomass burning impact. The emission inventory, which uses as a starting point the MCMA 2004 official inventory, is modified and the primary organic aerosol (POA emissions are distributed by volatility based on dilution experiments. The predicted organic aerosol (OA concentrations peak in the center of Mexico City, reaching values above 40 μg m−3. The model predictions are compared with the results of the Positive Matrix Factorization (PMF analysis of the Aerosol Mass Spectrometry (AMS observations. The model reproduces both Hydrocarbon-like Organic Aerosol (HOA and Oxygenated Organic Aerosol (OOA concentrations and diurnal profiles. The small OA underprediction during the rush-hour periods and overprediction in the afternoon suggest potential improvements to the description of fresh primary organic emissions and the formation of the oxygenated organic aerosols, respectively, although they may also be due to errors in the simulation of dispersion and vertical mixing. However, the AMS OOA data are not specific enough to prove that the model reproduces the organic aerosol

  11. Formation of organic aerosol in the Paris region during the MEGAPOLI summer campaign: evaluation of the volatility-basis-set approach within the CHIMERE model

    Directory of Open Access Journals (Sweden)

    Q. J. Zhang

    2013-06-01

    Full Text Available Simulations with the chemistry transport model CHIMERE are compared to measurements performed during the MEGAPOLI (Megacities: Emissions, urban, regional and Global Atmospheric POLlution and climate effects, and Integrated tools for assessment and mitigation summer campaign in the Greater Paris region in July 2009. The volatility-basis-set approach (VBS is implemented into this model, taking into account the volatility of primary organic aerosol (POA and the chemical aging of semi-volatile organic species. Organic aerosol is the main focus and is simulated with three different configurations with a modified treatment of POA volatility and modified secondary organic aerosol (SOA formation schemes. In addition, two types of emission inventories are used as model input in order to test the uncertainty related to the emissions. Predictions of basic meteorological parameters and primary and secondary pollutant concentrations are evaluated, and four pollution regimes are defined according to the air mass origin. Primary pollutants are generally overestimated, while ozone is consistent with observations. Sulfate is generally overestimated, while ammonium and nitrate levels are well simulated with the refined emission data set. As expected, the simulation with non-volatile POA and a single-step SOA formation mechanism largely overestimates POA and underestimates SOA. Simulation of organic aerosol with the VBS approach taking into account the aging of semi-volatile organic compounds (SVOC shows the best correlation with measurements. High-concentration events observed mostly after long-range transport are well reproduced by the model. Depending on the emission inventory used, simulated POA levels are either reasonable or underestimated, while SOA levels tend to be overestimated. Several uncertainties related to the VBS scheme (POA volatility, SOA yields, the aging parameterization, to emission input data, and to simulated OH levels can be responsible for

  12. New non-orthogonality treatment for atmospheric boundary layer flow simulation above highly non-uniform terrains

    Directory of Open Access Journals (Sweden)

    Mirkov Nikola S.

    2016-01-01

    Full Text Available In this paper we validate an improved finite volume approximation of Reynolds Averaged Navier-Stokes equations for simulation of wind flows in body-fitted grids generated by algebraic extrusion from digital terrain elevation data, proposed in N. Mirkov et. al. J. Comput. Phys. 287, 18-45(2015, [1]. The approach is based on second-order accurate finite volume method with collocated variable arrangement and pressure-velocity coupling trough SIMPLE algorithm. The main objective is the attenuation of spurious pressure field oscillations in regions with discontinuity in grid line slopes, as encountered in grids representing highly non-uniform terrains. Moreover, the approach relaxes the need for grid generation based on elliptic PDEs or grid smoothing by applying fixed point iterations (i.e. Gauss-Seidel to initial grid node positions resulting from algebraic grid generators. Drawbacks of previous approaches which ignored treatment of finite volume grid cell cases with intersection point offset in non-orthogonality corrections are removed. Application to real-life wind farm project at Dobrič (Srvljig, Serbia is used to assess the effectiveness of the method. The results validate the view in which accurate discretization of governing equations play more important role than the choice of turbulence modelling closures. [Projekat Ministarstva nauke Republike Srbije, br. TR-33036

  13. Comparison of the convergence properties of linear-scaling electronic-structure schemes for nonorthogonal bases

    International Nuclear Information System (INIS)

    Stephan, Uwe

    2000-01-01

    This paper presents a detailed comparison of the convergence properties of density-matrix and localized-orbital O(N) functionals within 512-atom cells of amorphous carbon using a first-principles local-orbital Hamiltonian. The functionals were minimized by means of the conventional but tensorially incorrect covariant derivatives as well as the correct contravariant derivatives. While the correct derivatives result in a much faster minimization, the energies obtained in this case are somewhat higher compared to using the covariant derivatives. However, we present a representation of the density-matrix functional which requires shorter minimization times and yet returns more accurate energies for practical sizes of the localization regions. Furthermore, while the density-matrix functional is superior in efficiency to the orbital-based functional when using the incorrect derivatives, both functionals exhibit similar decay properties in terms of conjugate-gradient iterations for the correct derivatives. This makes the orbital-based functional faster, especially when minimal sets of Wannier-like functions and projected initial functions can be used

  14. Quiver representations

    CERN Document Server

    Schiffler, Ralf

    2014-01-01

    This book is intended to serve as a textbook for a course in Representation Theory of Algebras at the beginning graduate level. The text has two parts. In Part I, the theory is studied in an elementary way using quivers and their representations. This is a very hands-on approach and requires only basic knowledge of linear algebra. The main tool for describing the representation theory of a finite-dimensional algebra is its Auslander-Reiten quiver, and the text introduces these quivers as early as possible. Part II then uses the language of algebras and modules to build on the material developed before. The equivalence of the two approaches is proved in the text. The last chapter gives a proof of Gabriel’s Theorem. The language of category theory is developed along the way as needed.

  15. Representational Machines

    DEFF Research Database (Denmark)

    Photography not only represents space. Space is produced photographically. Since its inception in the 19th century, photography has brought to light a vast array of represented subjects. Always situated in some spatial order, photographic representations have been operatively underpinned by social...... to the enterprises of the medium. This is the subject of Representational Machines: How photography enlists the workings of institutional technologies in search of establishing new iconic and social spaces. Together, the contributions to this edited volume span historical epochs, social environments, technological...... possibilities, and genre distinctions. Presenting several distinct ways of producing space photographically, this book opens a new and important field of inquiry for photography research....

  16. Group representations

    CERN Document Server

    Karpilovsky, G

    1994-01-01

    This third volume can be roughly divided into two parts. The first part is devoted to the investigation of various properties of projective characters. Special attention is drawn to spin representations and their character tables and to various correspondences for projective characters. Among other topics, projective Schur index and projective representations of abelian groups are covered. The last topic is investigated by introducing a symplectic geometry on finite abelian groups. The second part is devoted to Clifford theory for graded algebras and its application to the corresponding theory

  17. Value Representations

    DEFF Research Database (Denmark)

    Rasmussen, Majken Kirkegaard; Petersen, Marianne Graves

    2011-01-01

    Stereotypic presumptions about gender affect the design process, both in relation to how users are understood and how products are designed. As a way to decrease the influence of stereotypic presumptions in design process, we propose not to disregard the aspect of gender in the design process......, as the perspective brings valuable insights on different approaches to technology, but instead to view gender through a value lens. Contributing to this perspective, we have developed Value Representations as a design-oriented instrument for staging a reflective dialogue with users. Value Representations...

  18. What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O)n (n = 1-10)

    Czech Academy of Sciences Publication Activity Database

    Li, F.; Wang, L.; Zhao, J.; Xie, J. R. H.; Riley, Kevin Eugene; Chen, Z.

    2011-01-01

    Roč. 130, 2/3 (2011), s. 341-352 ISSN 1432-881X Institutional research plan: CEZ:AV0Z40550506 Keywords : water cluster * density functional theory * MP2 . CCSD(T) * basis set * relative energies Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.162, year: 2011

  19. The influence of boundary conditions on resonant frequencies of cavities in 3-D FDTD algorithm using non-orthogonal co-ordinates

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, L.; Tong, L.S. [Southeast Univ., Nanjing (China). Research Inst. of Electronics; Carter, R.G. [Lancaster Univ. (United Kingdom). Engineering Dept.

    1994-09-01

    The 3-dimensional finite-difference time-domain method in non-orthogonal co-ordinates (non-standard FDTD) is used to calculate the frequencies of resonators. The numerical boundary conditions of the method are presented. The Influences of boundary conditions and discrete meshes on the numerical accuracy are investigated. The authors present the nonstandard FDTD method using the boundary-orthogonal mesh and equivalent dielectric constant so that the error is reduced from 8.66% to 3.0% for the cylindrical cavity loaded by a dielectric button.

  20. Representational Thickness

    DEFF Research Database (Denmark)

    Mullins, Michael

    Contemporary communicational and informational processes contribute to the shaping of our physical environment by having a powerful influence on the process of design. Applications of virtual reality (VR) are transforming the way architecture is conceived and produced by introducing dynamic...... elements into the process of design. Through its immersive properties, virtual reality allows access to a spatial experience of a computer model very different to both screen based simulations as well as traditional forms of architectural representation. The dissertation focuses on processes of the current...... representation? How is virtual reality used in public participation and how do virtual environments affect participatory decision making? How does VR thus affect the physical world of built environment? Given the practical collaborative possibilities of immersive technology, how can they best be implemented...

  1. Accurate and efficient implementation of the von Neumann representation for laser pulses with discrete and finite spectra

    International Nuclear Information System (INIS)

    Dimler, Frank; Fechner, Susanne; Rodenberg, Alexander; Brixner, Tobias; Tannor, David J

    2009-01-01

    We recently introduced the von Neumann picture, a joint time-frequency representation, for describing ultrashort laser pulses. The method exploits a discrete phase-space lattice of nonorthogonal Gaussians to represent the pulses; an arbitrary pulse shape can be represented on this lattice in a one-to-one manner. Although the representation was originally defined for signals with an infinite continuous spectrum, it can be adapted to signals with discrete and finite spectrum with great computational savings, provided that discretization and truncation effects are handled with care. In this paper, we present three methods that avoid loss of accuracy due to these effects. The approach has immediate application to the representation and manipulation of femtosecond laser pulses produced by a liquid-crystal mask with a discrete and finite number of pixels.

  2. Attention and Representational Momentum

    OpenAIRE

    Hayes, Amy; Freyd, Jennifer J

    1995-01-01

    Representational momentum, the tendency for memory to be distorted in the direction of an implied transformation, suggests that dynamics are an intrinsic part of perceptual representations. We examined the effect of attention on dynamic representation by testing for representational momentum under conditions of distraction. Forward memory shifts increase when attention is divided. Attention may be involved in halting but not in maintaining dynamic representations.

  3. Factorizations and physical representations

    International Nuclear Information System (INIS)

    Revzen, M; Khanna, F C; Mann, A; Zak, J

    2006-01-01

    A Hilbert space in M dimensions is shown explicitly to accommodate representations that reflect the decomposition of M into prime numbers. Representations that exhibit the factorization of M into two relatively prime numbers: the kq representation (Zak J 1970 Phys. Today 23 51), and related representations termed q 1 q 2 representations (together with their conjugates) are analysed, as well as a representation that exhibits the complete factorization of M. In this latter representation each quantum number varies in a subspace that is associated with one of the prime numbers that make up M

  4. A study of the effects of grid non-orthogonality on the solution of shallow water equations in boundary-fitted coordinate systems

    CERN Document Server

    Sankaranarayanan, S

    2003-01-01

    In the present study, an existing two-dimensional boundary-fitted model [J. Hydraul. Eng.-ASCE 122 (9) (1996) 512] is used to study the effect of grid non-orthogonality on the solution of shallow water equations using boundary-fitted grids. The linearized two-dimensional shallow water equations are expressed in terms of the grid angle and aspect ratio. The truncation errors of the finite difference approximations used in the solution of the governing equations are shown to be dependent on the grid angle and the aspect ratio. The coefficient of the truncation error was shown to increase, with the decrease in the grid angle. The RMS errors in model predicted surface elevations and velocities for the case of seiching in a rectangular basin are found to increase gradually, as the grid resolution decreases from 174 to 80 gridpoints per wavelength or as the grid angle decreases from 90 deg. to 50 deg. and increases rather sharply for a grid angle of 30 deg. at grid resolutions less than 80 gridpoints per wavelength...

  5. Diabatic potential-optimized discrete variable representation: application to photodissociation process of the CO molecule

    International Nuclear Information System (INIS)

    Bitencourt, Ana Carla P; Prudente, Frederico V; Vianna, Jose David M

    2007-01-01

    We propose a new numerically optimized discrete variable representation using eigenstates of diabatic Hamiltonians. This procedure provides an efficient method to solve non-adiabatic coupling problems since the generated basis sets take into account information on the diabatic potentials. The method is applied to the B 1 Σ + - D' 1 Σ + Rydberg-valence predissociation interaction in the CO molecule. Here we give an account of the discrete variable representation and present the procedure for the calculation of its optimized version, which we apply to obtain the total photodissociation cross sections of the CO molecule

  6. XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations.

    Science.gov (United States)

    Campos, Cesar T; Jorge, Francisco E; Alves, Júlia M A

    2012-09-01

    Recently, segmented all-electron contracted double, triple, quadruple, quintuple, and sextuple zeta valence plus polarization function (XZP, X = D, T, Q, 5, and 6) basis sets for the elements from H to Ar were constructed for use in conjunction with nonrelativistic and Douglas-Kroll-Hess Hamiltonians. In this work, in order to obtain a better description of some molecular properties, the XZP sets for the second-row elements were augmented with high-exponent d "inner polarization functions," which were optimized in the molecular environment at the second-order Møller-Plesset level. At the coupled cluster level of theory, the inclusion of tight d functions for these elements was found to be essential to improve the agreement between theoretical and experimental zero-point vibrational energies (ZPVEs) and atomization energies. For all of the molecules studied, the ZPVE errors were always smaller than 0.5 %. The atomization energies were also improved by applying corrections due to core/valence correlation and atomic spin-orbit effects. This led to estimates for the atomization energies of various compounds in the gaseous phase. The largest error (1.2 kcal mol(-1)) was found for SiH(4).

  7. The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

    Science.gov (United States)

    Roper, Ian P E; Besley, Nicholas A

    2016-03-21

    The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.

  8. Representation in Memory.

    Science.gov (United States)

    Rumelhart, David E.; Norman, Donald A.

    This paper reviews work on the representation of knowledge from within psychology and artificial intelligence. The work covers the nature of representation, the distinction between the represented world and the representing world, and significant issues concerned with propositional, analogical, and superpositional representations. Specific topics…

  9. Understanding representations in design

    DEFF Research Database (Denmark)

    Bødker, Susanne

    1998-01-01

    Representing computer applications and their use is an important aspect of design. In various ways, designers need to externalize design proposals and present them to other designers, users, or managers. This article deals with understanding design representations and the work they do in design....... The article is based on a series of theoretical concepts coming out of studies of scientific and other work practices and on practical experiences from design of computer applications. The article presents alternatives to the ideas that design representations are mappings of present or future work situations...... and computer applications. It suggests that representations are primarily containers of ideas and that representation is situated at the same time as representations are crossing boundaries between various design and use activities. As such, representations should be carriers of their own contexts regarding...

  10. Constraining a hybrid volatility basis-set model for aging of wood-burning emissions using smog chamber experiments: a box-model study based on the VBS scheme of the CAMx model (v5.40)

    Science.gov (United States)

    Ciarelli, Giancarlo; El Haddad, Imad; Bruns, Emily; Aksoyoglu, Sebnem; Möhler, Ottmar; Baltensperger, Urs; Prévôt, André S. H.

    2017-06-01

    In this study, novel wood combustion aging experiments performed at different temperatures (263 and 288 K) in a ˜ 7 m3 smog chamber were modelled using a hybrid volatility basis set (VBS) box model, representing the emission partitioning and their oxidation against OH. We combine aerosol-chemistry box-model simulations with unprecedented measurements of non-traditional volatile organic compounds (NTVOCs) from a high-resolution proton transfer reaction mass spectrometer (PTR-MS) and with organic aerosol measurements from an aerosol mass spectrometer (AMS). Due to this, we are able to observationally constrain the amounts of different NTVOC aerosol precursors (in the model) relative to low volatility and semi-volatile primary organic material (OMsv), which is partitioned based on current published volatility distribution data. By comparing the NTVOC / OMsv ratios at different temperatures, we determine the enthalpies of vaporization of primary biomass-burning organic aerosols. Further, the developed model allows for evaluating the evolution of oxidation products of the semi-volatile and volatile precursors with aging. More than 30 000 box-model simulations were performed to retrieve the combination of parameters that best fit the observed organic aerosol mass and O : C ratios. The parameters investigated include the NTVOC reaction rates and yields as well as enthalpies of vaporization and the O : C of secondary organic aerosol surrogates. Our results suggest an average ratio of NTVOCs to the sum of non-volatile and semi-volatile organic compounds of ˜ 4.75. The mass yields of these compounds determined for a wide range of atmospherically relevant temperatures and organic aerosol (OA) concentrations were predicted to vary between 8 and 30 % after 5 h of continuous aging. Based on the reaction scheme used, reaction rates of the NTVOC mixture range from 3.0 × 10-11 to 4. 0 × 10-11 cm3 molec-1 s-1. The average enthalpy of vaporization of secondary organic aerosol

  11. Constraining a hybrid volatility basis-set model for aging of wood-burning emissions using smog chamber experiments: a box-model study based on the VBS scheme of the CAMx model (v5.40

    Directory of Open Access Journals (Sweden)

    G. Ciarelli

    2017-06-01

    Full Text Available In this study, novel wood combustion aging experiments performed at different temperatures (263 and 288 K in a ∼ 7 m3 smog chamber were modelled using a hybrid volatility basis set (VBS box model, representing the emission partitioning and their oxidation against OH. We combine aerosol–chemistry box-model simulations with unprecedented measurements of non-traditional volatile organic compounds (NTVOCs from a high-resolution proton transfer reaction mass spectrometer (PTR-MS and with organic aerosol measurements from an aerosol mass spectrometer (AMS. Due to this, we are able to observationally constrain the amounts of different NTVOC aerosol precursors (in the model relative to low volatility and semi-volatile primary organic material (OMsv, which is partitioned based on current published volatility distribution data. By comparing the NTVOC ∕ OMsv ratios at different temperatures, we determine the enthalpies of vaporization of primary biomass-burning organic aerosols. Further, the developed model allows for evaluating the evolution of oxidation products of the semi-volatile and volatile precursors with aging. More than 30 000 box-model simulations were performed to retrieve the combination of parameters that best fit the observed organic aerosol mass and O : C ratios. The parameters investigated include the NTVOC reaction rates and yields as well as enthalpies of vaporization and the O : C of secondary organic aerosol surrogates. Our results suggest an average ratio of NTVOCs to the sum of non-volatile and semi-volatile organic compounds of ∼ 4.75. The mass yields of these compounds determined for a wide range of atmospherically relevant temperatures and organic aerosol (OA concentrations were predicted to vary between 8 and 30 % after 5 h of continuous aging. Based on the reaction scheme used, reaction rates of the NTVOC mixture range from 3.0 × 10−11 to 4. 0 × 10−11 cm3 molec−1 s−1

  12. Embedded data representations

    DEFF Research Database (Denmark)

    Willett, Wesley; Jansen, Yvonne; Dragicevic, Pierre

    2017-01-01

    We introduce embedded data representations, the use of visual and physical representations of data that are deeply integrated with the physical spaces, objects, and entities to which the data refers. Technologies like lightweight wireless displays, mixed reality hardware, and autonomous vehicles...

  13. Group and representation theory

    CERN Document Server

    Vergados, J D

    2017-01-01

    This volume goes beyond the understanding of symmetries and exploits them in the study of the behavior of both classical and quantum physical systems. Thus it is important to study the symmetries described by continuous (Lie) groups of transformations. We then discuss how we get operators that form a Lie algebra. Of particular interest to physics is the representation of the elements of the algebra and the group in terms of matrices and, in particular, the irreducible representations. These representations can be identified with physical observables. This leads to the study of the classical Lie algebras, associated with unitary, unimodular, orthogonal and symplectic transformations. We also discuss some special algebras in some detail. The discussion proceeds along the lines of the Cartan-Weyl theory via the root vectors and root diagrams and, in particular, the Dynkin representation of the roots. Thus the representations are expressed in terms of weights, which are generated by the application of the elemen...

  14. Introduction to representation theory

    CERN Document Server

    Etingof, Pavel; Hensel, Sebastian; Liu, Tiankai; Schwendner, Alex

    2011-01-01

    Very roughly speaking, representation theory studies symmetry in linear spaces. It is a beautiful mathematical subject which has many applications, ranging from number theory and combinatorics to geometry, probability theory, quantum mechanics, and quantum field theory. The goal of this book is to give a "holistic" introduction to representation theory, presenting it as a unified subject which studies representations of associative algebras and treating the representation theories of groups, Lie algebras, and quivers as special cases. Using this approach, the book covers a number of standard topics in the representation theories of these structures. Theoretical material in the book is supplemented by many problems and exercises which touch upon a lot of additional topics; the more difficult exercises are provided with hints. The book is designed as a textbook for advanced undergraduate and beginning graduate students. It should be accessible to students with a strong background in linear algebra and a basic k...

  15. Covariant representations of nuclear *-algebras

    International Nuclear Information System (INIS)

    Moore, S.M.

    1978-01-01

    Extensions of the Csup(*)-algebra theory for covariant representations to nuclear *-algebra are considered. Irreducible covariant representations are essentially unique, an invariant state produces a covariant representation with stable vacuum, and the usual relation between ergodic states and covariant representations holds. There exist construction and decomposition theorems and a possible relation between derivations and covariant representations

  16. Non-orthogonal tensor diagonalization

    Czech Academy of Sciences Publication Activity Database

    Tichavský, Petr; Phan, A. H.; Cichocki, A.

    2017-01-01

    Roč. 138, č. 1 (2017), s. 313-320 ISSN 0165-1684 R&D Projects: GA ČR(CZ) GA14-13713S; GA ČR GA17-00902S Institutional support: RVO:67985556 Keywords : multilinear models * canonical polyadic decomposition * parallel factor analysis Subject RIV: BB - Applied Statistics, Operational Research OBOR OECD: Statistics and probability Impact factor: 3.110, year: 2016 http://library.utia.cas.cz/separaty/2017/SI/tichavsky-0474387.pdf

  17. Representations and Relations

    Czech Academy of Sciences Publication Activity Database

    Koťátko, Petr

    2014-01-01

    Roč. 21, č. 3 (2014), s. 282-302 ISSN 1335-0668 Institutional support: RVO:67985955 Keywords : representation * proposition * truth-conditions * belief-ascriptions * reference * externalism * fiction Subject RIV: AA - Philosophy ; Religion

  18. Wigner's Symmetry Representation Theorem

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 19; Issue 10. Wigner's Symmetry Representation Theorem: At the Heart of Quantum Field Theory! Aritra Kr Mukhopadhyay. General Article Volume 19 Issue 10 October 2014 pp 900-916 ...

  19. Boundary representation modelling techniques

    CERN Document Server

    2006-01-01

    Provides the most complete presentation of boundary representation solid modelling yet publishedOffers basic reference information for software developers, application developers and users Includes a historical perspective as well as giving a background for modern research.

  20. Polynomial representations of GLn

    CERN Document Server

    Green, James A; Erdmann, Karin

    2007-01-01

    The first half of this book contains the text of the first edition of LNM volume 830, Polynomial Representations of GLn. This classic account of matrix representations, the Schur algebra, the modular representations of GLn, and connections with symmetric groups, has been the basis of much research in representation theory. The second half is an Appendix, and can be read independently of the first. It is an account of the Littelmann path model for the case gln. In this case, Littelmann's 'paths' become 'words', and so the Appendix works with the combinatorics on words. This leads to the repesentation theory of the 'Littelmann algebra', which is a close analogue of the Schur algebra. The treatment is self- contained; in particular complete proofs are given of classical theorems of Schensted and Knuth.

  1. Polynomial representations of GLN

    CERN Document Server

    Green, James A

    1980-01-01

    The first half of this book contains the text of the first edition of LNM volume 830, Polynomial Representations of GLn. This classic account of matrix representations, the Schur algebra, the modular representations of GLn, and connections with symmetric groups, has been the basis of much research in representation theory. The second half is an Appendix, and can be read independently of the first. It is an account of the Littelmann path model for the case gln. In this case, Littelmann's 'paths' become 'words', and so the Appendix works with the combinatorics on words. This leads to the repesentation theory of the 'Littelmann algebra', which is a close analogue of the Schur algebra. The treatment is self- contained; in particular complete proofs are given of classical theorems of Schensted and Knuth.

  2. Procedural Media Representation

    OpenAIRE

    Henrysson, Anders

    2002-01-01

    We present a concept for using procedural techniques to represent media. Procedural methods allow us to represent digital media (2D images, 3D environments etc.) with very little information and to render it photo realistically. Since not all kind of content can be created procedurally, traditional media representations (bitmaps, polygons etc.) must be used as well. We have adopted an object-based media representation where an object can be represented either with a procedure or with its trad...

  3. Knowledge representation and use. II. Representations

    Energy Technology Data Exchange (ETDEWEB)

    Lauriere, J L

    1982-03-01

    The use of computers is less and less restricted to numerical and data processing. On the other hand, current software mostly contains algorithms on universes with complete information. The paper discusses a different family of programs: expert systems are designed as aids in human reasoning in various specific areas. Symbolic knowledge manipulation, uncertain and incomplete deduction capabilities, natural communication with humans in non-procedural ways are their essential features. This part is mainly a reflection and a debate about the various modes of acquisition and representation of human knowledge. 32 references.

  4. Operator representations of frames

    DEFF Research Database (Denmark)

    Christensen, Ole; Hasannasab, Marzieh

    2017-01-01

    of the properties of the operator T requires more work. For example it is a delicate issue to obtain a representation with a bounded operator, and the availability of such a representation not only depends on the frame considered as a set, but also on the chosen indexing. Using results from operator theory we show......The purpose of this paper is to consider representations of frames {fk}k∈I in a Hilbert space ℋ of the form {fk}k∈I = {Tkf0}k∈I for a linear operator T; here the index set I is either ℤ or ℒ0. While a representation of this form is available under weak conditions on the frame, the analysis...... that by embedding the Hilbert space ℋ into a larger Hilbert space, we can always represent a frame via iterations of a bounded operator, composed with the orthogonal projection onto ℋ. The paper closes with a discussion of an open problem concerning representations of Gabor frames via iterations of a bounded...

  5. Representation Elements of Spatial Thinking

    Science.gov (United States)

    Fiantika, F. R.

    2017-04-01

    This paper aims to add a reference in revealing spatial thinking. There several definitions of spatial thinking but it is not easy to defining it. We can start to discuss the concept, its basic a forming representation. Initially, the five sense catch the natural phenomenon and forward it to memory for processing. Abstraction plays a role in processing information into a concept. There are two types of representation, namely internal representation and external representation. The internal representation is also known as mental representation; this representation is in the human mind. The external representation may include images, auditory and kinesthetic which can be used to describe, explain and communicate the structure, operation, the function of the object as well as relationships. There are two main elements, representations properties and object relationships. These elements play a role in forming a representation.

  6. Mobilities and Representations

    DEFF Research Database (Denmark)

    Thelle, Mikkel

    2017-01-01

    to consider how they and their peers are currently confronting representations of mobility. This is particularly timely given the growing academic focus on practices, material mediation, and nonrepresentational theories, as well as on bodily reactions, emotions, and feelings that, according to those theories......As the centerpiece of the eighth T2M yearbook, the following interview about representations of mobility signals a new and exciting focus area for Mobility in History. In future issues we hope to include reviews that grapple more with how mobilities have been imagined and represented in the arts......, literature, and film. Moreover, we hope the authors of future reviews will reflect on the ways they approached those representations. Such commentaries would provide valuable methodological insights, and we hope to begin that effort with this interview. We have asked four prominent mobility scholars...

  7. Memetics of representation

    Directory of Open Access Journals (Sweden)

    Roberto De Rubertis

    2012-06-01

    Full Text Available This article will discuss about the physiological genesis of representation and then it will illustrate the developments, especially in evolutionary perspective, and it will show how these are mainly a result of accidental circumstances, rather than of deliberate intention of improvement. In particular, it will be argue that the representation has behaved like a meme that has arrived to its own progressive evolution coming into symbiosis with the different cultures in which it has spread, and using in this activity human work “unconsciously”. Finally it will be shown how in this action the geometry is an element key, linked to representation both to construct images using graphics operations and to erect buildings using concrete operations.

  8. Post-representational cartography

    Directory of Open Access Journals (Sweden)

    Rob Kitchin

    2010-03-01

    Full Text Available Over the past decade there has been a move amongst critical cartographers to rethink maps from a post-representational perspective – that is, a vantage point that does not privilege representational modes of thinking (wherein maps are assumed to be mirrors of the world and automatically presumes the ontological security of a map as a map, but rather rethinks and destabilises such notions. This new theorisation extends beyond the earlier critiques of Brian Harley (1989 that argued maps were social constructions. For Harley a map still conveyed the truth of a landscape, albeit its message was bound within the ideological frame of its creator. He thus advocated a strategy of identifying the politics of representation within maps in order to circumnavigate them (to reveal the truth lurking underneath, with the ontology of cartographic practice remaining unquestioned.

  9. Introduction to computer data representation

    CERN Document Server

    Fenwick, Peter

    2014-01-01

    Introduction to Computer Data Representation introduces readers to the representation of data within computers. Starting from basic principles of number representation in computers, the book covers the representation of both integer and floating point numbers, and characters or text. It comprehensively explains the main techniques of computer arithmetic and logical manipulation. The book also features chapters covering the less usual topics of basic checksums and 'universal' or variable length representations for integers, with additional coverage of Gray Codes, BCD codes and logarithmic repre

  10. Representation Discovery using Harmonic Analysis

    CERN Document Server

    Mahadevan, Sridhar

    2008-01-01

    Representations are at the heart of artificial intelligence (AI). This book is devoted to the problem of representation discovery: how can an intelligent system construct representations from its experience? Representation discovery re-parameterizes the state space - prior to the application of information retrieval, machine learning, or optimization techniques - facilitating later inference processes by constructing new task-specific bases adapted to the state space geometry. This book presents a general approach to representation discovery using the framework of harmonic analysis, in particu

  11. Additive and polynomial representations

    CERN Document Server

    Krantz, David H; Suppes, Patrick

    1971-01-01

    Additive and Polynomial Representations deals with major representation theorems in which the qualitative structure is reflected as some polynomial function of one or more numerical functions defined on the basic entities. Examples are additive expressions of a single measure (such as the probability of disjoint events being the sum of their probabilities), and additive expressions of two measures (such as the logarithm of momentum being the sum of log mass and log velocity terms). The book describes the three basic procedures of fundamental measurement as the mathematical pivot, as the utiliz

  12. On the spinor representation

    Energy Technology Data Exchange (ETDEWEB)

    Hoff da Silva, J.M.; Rogerio, R.J.B. [Universidade Estadual Paulista, Departamento de Fisica e Quimica, Guaratingueta, SP (Brazil); Villalobos, C.H.C. [Universidade Estadual Paulista, Departamento de Fisica e Quimica, Guaratingueta, SP (Brazil); Universidade Federal Fluminense, Instituto de Fisica, Niteroi, RJ (Brazil); Rocha, Roldao da [Universidade Federal do ABC-UFABC, Centro de Matematica, Computacao e Cognicao, Santo Andre (Brazil)

    2017-07-15

    A systematic study of the spinor representation by means of the fermionic physical space is accomplished and implemented. The spinor representation space is shown to be constrained by the Fierz-Pauli-Kofink identities among the spinor bilinear covariants. A robust geometric and topological structure can be manifested from the spinor space, wherein the first and second homotopy groups play prominent roles on the underlying physical properties, associated to fermionic fields. The mapping that changes spinor fields classes is then exemplified, in an Einstein-Dirac system that provides the spacetime generated by a fermion. (orig.)

  13. Going beyond representational anthropology

    DEFF Research Database (Denmark)

    Winther, Ida Wentzel

    Going beyond representational anthropology: Re-presenting bodily, emotional and virtual practices in everyday life. Separated youngsters and families in Greenland Greenland is a huge island, with a total of four high-schools. Many youngsters (age 16-18) move far away from home in order to get...

  14. Reflection on Political Representation

    DEFF Research Database (Denmark)

    Kusche, Isabel

    2017-01-01

    This article compares how Members of Parliament in the United Kingdom and Ireland reflect on constituency service as an aspect of political representation. It differs from existing research on the constituency role of MPs in two regards. First, it approaches the question from a sociological viewp...

  15. Social representations about cancer

    Directory of Open Access Journals (Sweden)

    Andreja Cirila Škufca

    2003-09-01

    Full Text Available In this article we are presenting the results of the comparison study on social representations and causal attributions about cancer. We compared a breast cancer survivors group and control group without own experience of cancer of their own. Although social representations about cancer differ in each group, they are closely related to the concept of suffering, dying and death. We found differences in causal attribution of cancer. In both groups we found a category of risky behavior, which attributes a responsibility for a disease to an individual. Besides these factors we found predominate stress and psychological influences in cancer survivors group. On the other hand control group indicated factors outside the ones control e.g. heredity and environmental factors. Representations about a disease inside person's social space are important in co-shaping the individual process of coping with own disease. Since these representations are not always coherent with the knowledge of modern medicine their knowledge and appreciation in the course of treatment is of great value. We find the findingss of applied social psychology important as starting points in the therapeutic work with patients.

  16. The Problem of Representation

    Science.gov (United States)

    Tervo, Juuso

    2012-01-01

    In "Postphysical Vision: Art Education's Challenge in an Age of Globalized Aesthetics (AMondofesto)" (2008) and "Beyond Aesthetics: Returning Force and Truth to Art and Its Education" (2009), jan jagodzinski argued for politics that go "beyond" representation--a project that radically questions visual culture…

  17. Women and political representation.

    Science.gov (United States)

    Rathod, P B

    1999-01-01

    A remarkable progress in women's participation in politics throughout the world was witnessed in the final decade of the 20th century. According to the Inter-Parliamentary Union report, there were only eight countries with no women in their legislatures in 1998. The number of women ministers at the cabinet level worldwide doubled in a decade, and the number of countries without any women ministers dropped from 93 to 48 during 1987-96. However, this progress is far from satisfactory. Political representation of women, minorities, and other social groups is still inadequate. This may be due to a complex combination of socioeconomic, cultural, and institutional factors. The view that women's political participation increases with social and economic development is supported by data from the Nordic countries, where there are higher proportions of women legislators than in less developed countries. While better levels of socioeconomic development, having a women-friendly political culture, and higher literacy are considered favorable factors for women's increased political representation, adopting one of the proportional representation systems (such as a party-list system, a single transferable vote system, or a mixed proportional system with multi-member constituencies) is the single factor most responsible for the higher representation of women.

  18. Influence of basis-set size on the X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B Σ 1 /2 +2 potential-energy curves, A Π 3 /2 2 vibrational energies, and D1 and D2 line shapes of Rb+He

    Science.gov (United States)

    Blank, L. Aaron; Sharma, Amit R.; Weeks, David E.

    2018-03-01

    The X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B2Σ1/2 + potential-energy curves for Rb+He are computed at the spin-orbit multireference configuration interaction level of theory using a hierarchy of Gaussian basis sets at the double-zeta (DZ), triple-zeta (TZ), and quadruple-zeta (QZ) levels of valence quality. Counterpoise and Davidson-Silver corrections are employed to remove basis-set superposition error and ameliorate size-consistency error. An extrapolation is performed to obtain a final set of potential-energy curves in the complete basis-set (CBS) limit. This yields four sets of systematically improved X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B2Σ1/2 + potential-energy curves that are used to compute the A Π 3 /2 2 bound vibrational energies, the position of the D2 blue satellite peak, and the D1 and D2 pressure broadening and shifting coefficients, at the DZ, TZ, QZ, and CBS levels. Results are compared with previous calculations and experimental observation.

  19. Standard model of knowledge representation

    Science.gov (United States)

    Yin, Wensheng

    2016-09-01

    Knowledge representation is the core of artificial intelligence research. Knowledge representation methods include predicate logic, semantic network, computer programming language, database, mathematical model, graphics language, natural language, etc. To establish the intrinsic link between various knowledge representation methods, a unified knowledge representation model is necessary. According to ontology, system theory, and control theory, a standard model of knowledge representation that reflects the change of the objective world is proposed. The model is composed of input, processing, and output. This knowledge representation method is not a contradiction to the traditional knowledge representation method. It can express knowledge in terms of multivariate and multidimensional. It can also express process knowledge, and at the same time, it has a strong ability to solve problems. In addition, the standard model of knowledge representation provides a way to solve problems of non-precision and inconsistent knowledge.

  20. Constructing visual representations

    DEFF Research Database (Denmark)

    Huron, Samuel; Jansen, Yvonne; Carpendale, Sheelagh

    2014-01-01

    tangible building blocks. We learned that all participants, most of whom had little experience in visualization authoring, were readily able to create and talk about their own visualizations. Based on our observations, we discuss participants’ actions during the development of their visual representations......The accessibility of infovis authoring tools to a wide audience has been identified as a major research challenge. A key task in the authoring process is the development of visual mappings. While the infovis community has long been deeply interested in finding effective visual mappings......, comparatively little attention has been placed on how people construct visual mappings. In this paper, we present the results of a study designed to shed light on how people transform data into visual representations. We asked people to create, update and explain their own information visualizations using only...

  1. Naturalising Representational Content

    Science.gov (United States)

    Shea, Nicholas

    2014-01-01

    This paper sets out a view about the explanatory role of representational content and advocates one approach to naturalising content – to giving a naturalistic account of what makes an entity a representation and in virtue of what it has the content it does. It argues for pluralism about the metaphysics of content and suggests that a good strategy is to ask the content question with respect to a variety of predictively successful information processing models in experimental psychology and cognitive neuroscience; and hence that data from psychology and cognitive neuroscience should play a greater role in theorising about the nature of content. Finally, the contours of the view are illustrated by drawing out and defending a surprising consequence: that individuation of vehicles of content is partly externalist. PMID:24563661

  2. Knowledge Representation and Ontologies

    Science.gov (United States)

    Grimm, Stephan

    Knowledge representation and reasoning aims at designing computer systems that reason about a machine-interpretable representation of the world. Knowledge-based systems have a computational model of some domain of interest in which symbols serve as surrogates for real world domain artefacts, such as physical objects, events, relationships, etc. [1]. The domain of interest can cover any part of the real world or any hypothetical system about which one desires to represent knowledge for com-putational purposes. A knowledge-based system maintains a knowledge base, which stores the symbols of the computational model in the form of statements about the domain, and it performs reasoning by manipulating these symbols. Applications can base their decisions on answers to domain-relevant questions posed to a knowledge base.

  3. Europe representations in textbooks

    OpenAIRE

    Brennetot , Arnaud

    2011-01-01

    This EuroBroadMap working paper presents an analysis of textbooks dealing with the representations of Europe and European Union. In most of these textbooks from secondary school, the teaching of the geography of Europe precedes the evocation of the EU. Europe is often depicted as a given object, reduced to a number of structural aspects (relief, climate, demography, traditional cultures, economic activities, etc.) whose only common point is their location within conventional boundaries. Such ...

  4. Non-Representational Theory

    DEFF Research Database (Denmark)

    Jensen, Ole B.

    2016-01-01

    Dette kapitel gennemgår den såkaldte ”Non-Representational Theory” (NRT), der primært er kendt fra den Angelsaksiske humangeografi, og som særligt er blevet fremført af den engelske geograf Nigel Thrift siden midten af 2000 årtiet. Da positionen ikke kan siges at være specielt homogen vil kapitlet...

  5. Harmonic Analysis and Group Representation

    CERN Document Server

    Figa-Talamanca, Alessandro

    2011-01-01

    This title includes: Lectures - A. Auslander, R. Tolimeri - Nilpotent groups and abelian varieties, M Cowling - Unitary and uniformly bounded representations of some simple Lie groups, M. Duflo - Construction de representations unitaires d'un groupe de Lie, R. Howe - On a notion of rank for unitary representations of the classical groups, V.S. Varadarajan - Eigenfunction expansions of semisimple Lie groups, and R. Zimmer - Ergodic theory, group representations and rigidity; and, Seminars - A. Koranyi - Some applications of Gelfand pairs in classical analysis.

  6. Functional representations for quantized fields

    International Nuclear Information System (INIS)

    Jackiw, R.

    1988-01-01

    This paper provides information on Representing transformations in quantum theory bosonic quantum field theories: Schrodinger Picture; Represnting Transformations in Bosonic Quantum Field Theory; Two-Dimensional Conformal Transformations, Schrodinger picture representation, Fock space representation, Inequivalent Schrodinger picture representations; Discussion, Self-Dual and Other Models; Field Theory in de Sitter Space. Fermionic Quantum Field Theories: Schroedinger Picture; Schrodinger Picture Representation for Two-Dimensional; Conformal Transformations; Fock Space Dynamics in the Schrodinger Picture; Fock Space Evaluation of Anomalous Current and Conformal Commutators

  7. Pioneers of representation theory

    CERN Document Server

    Curtis, Charles W

    1999-01-01

    The year 1897 was marked by two important mathematical events: the publication of the first paper on representations of finite groups by Ferdinand Georg Frobenius (1849-1917) and the appearance of the first treatise in English on the theory of finite groups by William Burnside (1852-1927). Burnside soon developed his own approach to representations of finite groups. In the next few years, working independently, Frobenius and Burnside explored the new subject and its applications to finite group theory. They were soon joined in this enterprise by Issai Schur (1875-1941) and some years later, by Richard Brauer (1901-1977). These mathematicians' pioneering research is the subject of this book. It presents an account of the early history of representation theory through an analysis of the published work of the principals and others with whom the principals' work was interwoven. Also included are biographical sketches and enough mathematics to enable readers to follow the development of the subject. An introductor...

  8. Cohen-Macaulay representations

    CERN Document Server

    Leuschke, Graham J

    2012-01-01

    This book is a comprehensive treatment of the representation theory of maximal Cohen-Macaulay (MCM) modules over local rings. This topic is at the intersection of commutative algebra, singularity theory, and representations of groups and algebras. Two introductory chapters treat the Krull-Remak-Schmidt Theorem on uniqueness of direct-sum decompositions and its failure for modules over local rings. Chapters 3-10 study the central problem of classifying the rings with only finitely many indecomposable MCM modules up to isomorphism, i.e., rings of finite CM type. The fundamental material--ADE/simple singularities, the double branched cover, Auslander-Reiten theory, and the Brauer-Thrall conjectures--is covered clearly and completely. Much of the content has never before appeared in book form. Examples include the representation theory of Artinian pairs and Burban-Drozd's related construction in dimension two, an introduction to the McKay correspondence from the point of view of maximal Cohen-Macaulay modules, Au...

  9. Categorification and higher representation theory

    CERN Document Server

    Beliakova, Anna

    2017-01-01

    The emergent mathematical philosophy of categorification is reshaping our view of modern mathematics by uncovering a hidden layer of structure in mathematics, revealing richer and more robust structures capable of describing more complex phenomena. Categorified representation theory, or higher representation theory, aims to understand a new level of structure present in representation theory. Rather than studying actions of algebras on vector spaces where algebra elements act by linear endomorphisms of the vector space, higher representation theory describes the structure present when algebras act on categories, with algebra elements acting by functors. The new level of structure in higher representation theory arises by studying the natural transformations between functors. This enhanced perspective brings into play a powerful new set of tools that deepens our understanding of traditional representation theory. This volume exhibits some of the current trends in higher representation theory and the diverse te...

  10. Representation of the Divine

    DEFF Research Database (Denmark)

    Loddegaard, Anne

    2012-01-01

    out of place in a novel belonging to the serious combat literature of the Catholic Revival, and the direct representation of the supernatural is also surprising because previous Catholic Revival novelists, such as Léon Bloy and Karl-Joris Huysmans, maintain a realistic, non-magical world and deal...... Satan episode in Under Satan’s Sun is neither a break with the seriousness nor with the realism of the Catholic novel. On the basis of Tvetan Todorov’s definition of the traditional fantastic tale, the analysis shows that only the beginning of the fantastic episode follows Todorov’s definition...

  11. Representation of the Divine

    DEFF Research Database (Denmark)

    Loddegaard, Anne

    2009-01-01

    out of place in a novel belonging to the serious combat literature of the Catholic Revival, and the direct representation of the supernatural is also surprising because previous Catholic Revival novelists, such as Léon Bloy and Karl-Joris Huysmans, maintain a realistic, non-magical world and deal...... Satan episode in Under Satan’s Sun is neither a break with the seriousness nor with the realism of the Catholic novel. On the basis of Tvetan Todorov’s definition of the traditional fantastic tale, the analysis shows that only the beginning of the fantastic episode follows Todorov’s definition...

  12. Representations of commonsense knowledge

    CERN Document Server

    Davis, Ernest

    1990-01-01

    Representations of Commonsense Knowledge provides a rich language for expressing commonsense knowledge and inference techniques for carrying out commonsense knowledge. This book provides a survey of the research on commonsense knowledge.Organized into 10 chapters, this book begins with an overview of the basic ideas on artificial intelligence commonsense reasoning. This text then examines the structure of logic, which is roughly analogous to that of a programming language. Other chapters describe how rules of universal validity can be applied to facts known with absolute certainty to deduce ot

  13. Between Representation and Eternity

    DEFF Research Database (Denmark)

    Atzbach, Rainer

    2016-01-01

    This paper seeks to explore how prayer and praying practice are reflected in archaeological sources. Apart from objects directly involved in the personal act of praying, such as rosaries and praying books, churches and religious foundations played a major role in the medieval system of intercession....... At death, an indi- vidual’s corpse and burial primarily reflect the social act of representation during the funeral. The position of the arms, which have incorrectly been used as a chronological tool in Scandinavia, may indicate an evolution from a more collective act of prayer up to the eleventh century...

  14. Social Representations of Intelligence

    Directory of Open Access Journals (Sweden)

    Elena Zubieta

    2016-02-01

    Full Text Available The article stresses the relationship between Explicit and Implicit theories of Intelligence. Following the line of common sense epistemology and the theory of Social Representations, a study was carried out in order to analyze naive’s explanations about Intelligence Definitions. Based on Mugny & Carugati (1989 research, a self-administered questionnaire was designed and filled in by 286 subjects. Results are congruent with the main hyphotesis postulated: A general overlap between explicit and implicit theories showed up. According to the results Intelligence appears as both, a social attribute related to social adaptation and as a concept defined in relation with contextual variables similar to expert’s current discourses. Nevertheless, conceptions based on “gifted ideology” still are present stressing the main axes of Intelligence debate: biological and sociological determinism. In the same sense, unfamiliarity and social identity are reaffirmed as organizing principles of social representation. The distance with the object -measured as the belief in intelligence differences as a solve/non solve problem- and the level of implication with the topic -teachers/no teachers- appear as discriminating elements at the moment of supporting specific dimensions. 

  15. CLOPW; a mixed basis set full potential electronic structure method

    NARCIS (Netherlands)

    Bekker, H.G.; Bekker, Hermie Gerhard

    1997-01-01

    This thesis is about the development of the full potental CLOPW package for electronic structure calculations. Chapter 1 provides the necessary background in the theory of solid state physics. It gives a short overview of the effective one particle model as commonly used in solid state physics. It

  16. Multiple-scattering theory with a truncated basis set

    International Nuclear Information System (INIS)

    Zhang, X.; Butler, W.H.

    1992-01-01

    Multiple-scattering theory (MST) is an extremely efficient technique for calculating the electronic structure of an assembly of atoms. The wave function in MST is expanded in terms of spherical waves centered on each atom and indexed by their orbital and azimuthal quantum numbers, l and m. The secular equation which determines the characteristic energies can be truncated at a value of the orbital angular momentum l max , for which the higher angular momentum phase shifts, δ l (l>l max ), are sufficiently small. Generally, the wave-function coefficients which are calculated from the secular equation are also truncated at l max . Here we point out that this truncation of the wave function is not necessary and is in fact inconsistent with the truncation of the secular equation. A consistent procedure is described in which the states with higher orbital angular momenta are retained but with their phase shifts set to zero. We show that this treatment gives smooth, continuous, and correctly normalized wave functions and that the total charge density calculated from the corresponding Green function agrees with the Lloyd formula result. We also show that this augmented wave function can be written as a linear combination of Andersen's muffin-tin orbitals in the case of muffin-tin potentials, and can be used to generalize the muffin-tin orbital idea to full-cell potentals

  17. Parental representations of transsexuals.

    Science.gov (United States)

    Parker, G; Barr, R

    1982-06-01

    The parental representations of 30 male-to-female transsexuals were rated using a measure of fundamental parental dimensions and shown to be of acceptable validity as a measure both of perceived and actual parental characteristics. Scores on that measure were compared separately against scores returned by matched male and female controls. The transsexuals did not differ from the male controls in their scoring of their mothers but did score their fathers as less caring and more overprotective. These differences were weaker for the comparisons made against the female controls. Item analyses suggested that the greater paternal "overprotection" experienced by transsexuals was due to their fathers being perceived as offering less encouragement to their sons' independence and autonomy. Several interpretations of the findings are considered.

  18. Computer aided surface representation

    Energy Technology Data Exchange (ETDEWEB)

    Barnhill, R.E.

    1990-02-19

    The central research problem of this project is the effective representation, computation, and display of surfaces interpolating to information in three or more dimensions. If the given information is located on another surface, then the problem is to construct a surface defined on a surface''. Sometimes properties of an already defined surface are desired, which is geometry processing''. Visualization of multivariate surfaces is possible by means of contouring higher dimensional surfaces. These problems and more are discussed below. The broad sweep from constructive mathematics through computational algorithms to computer graphics illustrations is utilized in this research. The breadth and depth of this research activity makes this research project unique.

  19. The representation of neutron polarization

    International Nuclear Information System (INIS)

    Byrne, J.

    1979-01-01

    Neutron beam polarization representation is discussed under the headings; transfer matrices, coherent parity violation for neutrons, neutron spin rotation in helical magnetic fields, polarization and interference. (UK)

  20. Sinusoidal Representation of Acoustic Signals

    Science.gov (United States)

    Honda, Masaaki

    Sinusoidal representation of acoustic signals has been an important tool in speech and music processing like signal analysis, synthesis and time scale or pitch modifications. It can be applicable to arbitrary signals, which is an important advantage over other signal representations like physical modeling of acoustic signals. In sinusoidal representation, acoustic signals are composed as sums of sinusoid (sine wave) with different amplitudes, frequencies and phases, which is based on the timedependent short-time Fourier transform (STFT). This article describes the principles of acoustic signal analysis/synthesis based on a sinusoid representation with focus on sine waves with rapidly varying frequency.

  1. Congruence properties of induced representations

    DEFF Research Database (Denmark)

    Mayer, Dieter; Momeni, Arash; Venkov, Alexei

    In this paper we study representations of the projective modular group induced from the Hecke congruence group of level 4 with Selberg's character. We show that the well known congruence properties of Selberg's character are equivalent to the congruence properties of the induced representations...

  2. Factorial representations of path groups

    International Nuclear Information System (INIS)

    Albeverio, S.; Hoegh-Krohn, R.; Testard, D.; Vershik, A.

    1983-11-01

    We give the reduction of the energy representation of the group of mappings from I = [ 0,1 ], S 1 , IRsub(+) or IR into a compact semi simple Lie group G. For G = SU(2) we prove the factoriality of the representation, which is of type III in the case I = IR

  3. Using Integer Manipulatives: Representational Determinism

    Science.gov (United States)

    Bossé, Michael J.; Lynch-Davis, Kathleen; Adu-Gyamfi, Kwaku; Chandler, Kayla

    2016-01-01

    Teachers and students commonly use various concrete representations during mathematical instruction. These representations can be utilized to help students understand mathematical concepts and processes, increase flexibility of thinking, facilitate problem solving, and reduce anxiety while doing mathematics. Unfortunately, the manner in which some…

  4. Knowledge Representation: A Brief Review.

    Science.gov (United States)

    Vickery, B. C.

    1986-01-01

    Reviews different structures and techniques of knowledge representation: structure of database records and files, data structures in computer programming, syntatic and semantic structure of natural language, knowledge representation in artificial intelligence, and models of human memory. A prototype expert system that makes use of some of these…

  5. International agreements on commercial representation

    OpenAIRE

    Slanař, Jan

    2014-01-01

    The purpose of the thesis is to describe the possibilities for fixing the position of a company in the market through contracts for commercial representation with a focus to finding legal and economic impact on the company that contracted for exclusive representation.

  6. Scientific Representation and Science Learning

    Science.gov (United States)

    Matta, Corrado

    2014-01-01

    In this article I examine three examples of philosophical theories of scientific representation with the aim of assessing which of these is a good candidate for a philosophical theory of scientific representation in science learning. The three candidate theories are Giere's intentional approach, Suárez's inferential approach and Lynch and…

  7. A generalized wavelet extrema representation

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Jian; Lades, M.

    1995-10-01

    The wavelet extrema representation originated by Stephane Mallat is a unique framework for low-level and intermediate-level (feature) processing. In this paper, we present a new form of wavelet extrema representation generalizing Mallat`s original work. The generalized wavelet extrema representation is a feature-based multiscale representation. For a particular choice of wavelet, our scheme can be interpreted as representing a signal or image by its edges, and peaks and valleys at multiple scales. Such a representation is shown to be stable -- the original signal or image can be reconstructed with very good quality. It is further shown that a signal or image can be modeled as piecewise monotonic, with all turning points between monotonic segments given by the wavelet extrema. A new projection operator is introduced to enforce piecewise inonotonicity of a signal in its reconstruction. This leads to an enhancement to previously developed algorithms in preventing artifacts in reconstructed signal.

  8. Multiple representations in physics education

    CERN Document Server

    Duit, Reinders; Fischer, Hans E

    2017-01-01

    This volume is important because despite various external representations, such as analogies, metaphors, and visualizations being commonly used by physics teachers, educators and researchers, the notion of using the pedagogical functions of multiple representations to support teaching and learning is still a gap in physics education. The research presented in the three sections of the book is introduced by descriptions of various psychological theories that are applied in different ways for designing physics teaching and learning in classroom settings. The following chapters of the book illustrate teaching and learning with respect to applying specific physics multiple representations in different levels of the education system and in different physics topics using analogies and models, different modes, and in reasoning and representational competence. When multiple representations are used in physics for teaching, the expectation is that they should be successful. To ensure this is the case, the implementati...

  9. Islam and Media Representations

    Directory of Open Access Journals (Sweden)

    Mohamed Bensalah

    2006-04-01

    Full Text Available For the author of this article, the media’s treatment of Islam has raised numerous polymorphous questions and debates. Reactivated by the great scares of current events, the issue, though an ancient one, calls many things into question. By way of introduction, the author tries to analyse the complex processes of elaboration and perception of the representations that have prevailed during the past century. In referring to the semantic decoding of the abundant colonial literature and iconography, the author strives to translate the extreme xenophobic tensions and the identity crystallisations associated with the current media orchestration of Islam, both in theWest and the East. He then evokes the excesses of the media that are found at the origin of many amalgams wisely maintained between Islam, Islamism and Islamic terrorism, underscoring their duplicity and their willingness to put themselves, consciously, in service to deceivers and directors of awareness, who are very active at the heart of the politico-media sphere. After levelling a severe accusation against the harmful drifts of the media, especially in times of crisis and war, the author concludes by asserting that these tools of communication, once they are freed of their masks and invective apparatuses, can be re-appropriated by new words and bya true communication between peoples and cultures.

  10. Chemical thermodynamic representation of

    International Nuclear Information System (INIS)

    Lindemer, T.B.; Besmann, T.M.

    1984-01-01

    The entire data base for the dependence of the nonstoichiometry, x, on temperature and chemical potential of oxygen (oxygen potential) was retrieved from the literature and represented. This data base was interpreted by least-squares analysis using equations derived from the classical thermodynamic theory for the solid solution of a solute in a solvent. For hyperstoichiometric oxide at oxygen potentials more positive than -266700 + 16.5T kJ/mol, the data were best represented by a [UO 2 ]-[U 3 O 7 ] solution. For O/U ratios above 2 and oxygen potentials below this boundary, a [UO 2 ]-[U 2 O 4 . 5 ] solution represented the data. The data were represented by a [UO 2 ]-[U 1 / 3 ] solution. The resulting equations represent the experimental ln(PO 2 ) - ln(x) behavior and can be used in thermodynamic calculations to predict phase boundary compositions consistent with the literature. Collectively, the present analysis permits a mathematical representation of the behavior of the total data base

  11. Vietnamese Document Representation and Classification

    Science.gov (United States)

    Nguyen, Giang-Son; Gao, Xiaoying; Andreae, Peter

    Vietnamese is very different from English and little research has been done on Vietnamese document classification, or indeed, on any kind of Vietnamese language processing, and only a few small corpora are available for research. We created a large Vietnamese text corpus with about 18000 documents, and manually classified them based on different criteria such as topics and styles, giving several classification tasks of different difficulty levels. This paper introduces a new syllable-based document representation at the morphological level of the language for efficient classification. We tested the representation on our corpus with different classification tasks using six classification algorithms and two feature selection techniques. Our experiments show that the new representation is effective for Vietnamese categorization, and suggest that best performance can be achieved using syllable-pair document representation, an SVM with a polynomial kernel as the learning algorithm, and using Information gain and an external dictionary for feature selection.

  12. Number theory via Representation theory

    Indian Academy of Sciences (India)

    2014-11-09

    Number theory via Representation theory. Eknath Ghate. November 9, 2014. Eightieth Annual Meeting, Chennai. Indian Academy of Sciences1. 1. This is a non-technical 20 minute talk intended for a general Academy audience.

  13. (Self)-representations on youtube

    DEFF Research Database (Denmark)

    Simonsen, Thomas Mosebo

    This paper examines forms of self-representation on YouTube with specific focus on Vlogs (Video blogs). The analytical scope of the paper is on how User-generated Content on YouTube initiates a certain kind of audiovisual representation and a particular interpretation of reality that can...... be distinguished within Vlogs. This will be analysed through selected case studies taken from a representative sample of empirically based observations of YouTube videos. The analysis includes a focus on how certain forms of representation can be identified as representations of the self (Turkle 1995, Scannell...... 1996, Walker 2005) and further how these forms must be comprehended within a context of technological constrains, institutional structures and social as well as economical practices on YouTube (Burgess and Green 2009, Van Dijck 2009). It is argued that these different contexts play a vital part...

  14. Semantic Knowledge Representation (SKR) API

    Data.gov (United States)

    U.S. Department of Health & Human Services — The SKR Project was initiated at NLM in order to develop programs to provide usable semantic representation of biomedical free text by building on resources...

  15. Solitons and theory of representations

    International Nuclear Information System (INIS)

    Kulish, P.P.

    1985-01-01

    Problems on the theory of group representations finding application in constructing the quantum variant of the inverse scattering problem are discussed. The multicomponent nonlinear Shroedinger equation is considered as a main example of nonlinear evolution equations (NEE)

  16. Computer representation of molecular surfaces

    International Nuclear Information System (INIS)

    Max, N.L.

    1981-01-01

    This review article surveys recent work on computer representation of molecular surfaces. Several different algorithms are discussed for producing vector or raster drawings of space-filling models formed as the union of spheres. Other smoother surfaces are also considered

  17. Paired structures in knowledge representation

    DEFF Research Database (Denmark)

    Montero, J.; Bustince, H.; Franco de los Ríos, Camilo

    2016-01-01

    In this position paper we propose a consistent and unifying view to all those basic knowledge representation models that are based on the existence of two somehow opposite fuzzy concepts. A number of these basic models can be found in fuzzy logic and multi-valued logic literature. Here...... of the relationships between several existing knowledge representation formalisms, providing a basis from which more expressive models can be later developed....

  18. Functional representations of integrable hierarchies

    International Nuclear Information System (INIS)

    Dimakis, Aristophanes; Mueller-Hoissen, Folkert

    2006-01-01

    We consider a general framework for integrable hierarchies in Lax form and derive certain universal equations from which 'functional representations' of particular hierarchies (such as KP, discrete KP, mKP, AKNS), i.e. formulations in terms of functional equations, are systematically and quite easily obtained. The formalism genuinely applies to hierarchies where the dependent variables live in a noncommutative (typically matrix) algebra. The obtained functional representations can be understood as 'noncommutative' analogues of 'Fay identities' for the KP hierarchy

  19. Evolved Representation and Computational Creativity

    Directory of Open Access Journals (Sweden)

    Ashraf Fouad Hafez Ismail

    2001-01-01

    Full Text Available Advances in science and technology have influenced designing activity in architecture throughout its history. Observing the fundamental changes to architectural designing due to the substantial influences of the advent of the computing era, we now witness our design environment gradually changing from conventional pencil and paper to digital multi-media. Although designing is considered to be a unique human activity, there has always been a great dependency on design aid tools. One of the greatest aids to architectural design, amongst the many conventional and widely accepted computational tools, is the computer-aided object modeling and rendering tool, commonly known as a CAD package. But even though conventional modeling tools have provided designers with fast and precise object handling capabilities that were not available in the pencil-and-paper age, they normally show weaknesses and limitations in covering the whole design process.In any kind of design activity, the design worked on has to be represented in some way. For a human designer, designs are for example represented using models, drawings, or verbal descriptions. If a computer is used for design work, designs are usually represented by groups of pixels (paintbrush programs, lines and shapes (general-purpose CAD programs or higher-level objects like ‘walls’ and ‘rooms’ (purpose-specific CAD programs.A human designer usually has a large number of representations available, and can use the representation most suitable for what he or she is working on. Humans can also introduce new representations and thereby represent objects that are not part of the world they experience with their sensory organs, for example vector representations of four and five dimensional objects. In design computing on the other hand, the representation or representations used have to be explicitly defined. Many different representations have been suggested, often optimized for specific design domains

  20. On Behavioral Equivalence of Rational Representations

    NARCIS (Netherlands)

    Trentelman, Harry L.; Willems, JC; Hara, S; Ohta, Y; Fujioka, H

    2010-01-01

    This article deals with the equivalence of representations of behaviors of linear differential systems In general. the behavior of a given linear differential system has many different representations. In this paper we restrict ourselves to kernel representations and image representations Two kernel

  1. On Representation in Information Theory

    Directory of Open Access Journals (Sweden)

    Joseph E. Brenner

    2011-09-01

    Full Text Available Semiotics is widely applied in theories of information. Following the original triadic characterization of reality by Peirce, the linguistic processes involved in information—production, transmission, reception, and understanding—would all appear to be interpretable in terms of signs and their relations to their objects. Perhaps the most important of these relations is that of the representation-one, entity, standing for or representing some other. For example, an index—one of the three major kinds of signs—is said to represent something by being directly related to its object. My position, however, is that the concept of symbolic representations having such roles in information, as intermediaries, is fraught with the same difficulties as in representational theories of mind. I have proposed an extension of logic to complex real phenomena, including mind and information (Logic in Reality; LIR, most recently at the 4th International Conference on the Foundations of Information Science (Beijing, August, 2010. LIR provides explanations for the evolution of complex processes, including information, that do not require any entities other than the processes themselves. In this paper, I discuss the limitations of the standard relation of representation. I argue that more realistic pictures of informational systems can be provided by reference to information as an energetic process, following the categorial ontology of LIR. This approach enables naïve, anti-realist conceptions of anti-representationalism to be avoided, and enables an approach to both information and meaning in the same novel logical framework.

  2. Social representations of female orgasm.

    Science.gov (United States)

    Lavie-Ajayi, Maya; Joffe, Hélène

    2009-01-01

    This study examines women's social representations of female orgasm. Fifty semi-structured interviews were conducted with British women. The data were thematically analysed and compared with the content of female orgasm-related writing in two women's magazines over a 30-year period. The results indicate that orgasm is deemed the goal of sex with emphasis on its physiological dimension. However, the women and the magazines graft onto this scientifically driven representation the importance of relational and emotive aspects of orgasm. For the women, particularly those who experience themselves as having problems with orgasm, the scientifically driven representations induce feelings of failure, but are also resisted. The findings highlight the role played by the social context in women's subjective experience of their sexual health.

  3. An introduction to quiver representations

    CERN Document Server

    Derksen, Harm

    2017-01-01

    This book is an introduction to the representation theory of quivers and finite dimensional algebras. It gives a thorough and modern treatment of the algebraic approach based on Auslander-Reiten theory as well as the approach based on geometric invariant theory. The material in the opening chapters is developed starting slowly with topics such as homological algebra, Morita equivalence, and Gabriel's theorem. Next, the book presents Auslander-Reiten theory, including almost split sequences and the Auslander-Reiten transform, and gives a proof of Kac's generalization of Gabriel's theorem. Once this basic material is established, the book goes on with developing the geometric invariant theory of quiver representations. The book features the exposition of the saturation theorem for semi-invariants of quiver representations and its application to Littlewood-Richardson coefficients. In the final chapters, the book exposes tilting modules, exceptional sequences and a connection to cluster categories. The book is su...

  4. Preon representations and composite models

    International Nuclear Information System (INIS)

    Kang, Kyungsik

    1982-01-01

    This is a brief report on the preon models which are investigated by In-Gyu Koh, A. N. Schellekens and myself and based on complex, anomaly-free and asymptotically free representations of SU(3) to SU(8), SO(4N+2) and E 6 with no more than two different preons. Complete list of the representations that are complex anomaly-free and asymptotically free has been given by E. Eichten, I.-G. Koh and myself. The assumptions made about the ground state composites and the role of Fermi statistics to determine the metaflavor wave functions are discussed in some detail. We explain the method of decompositions of tensor products with definite permutation properties which has been developed for this purpose by I.-G. Koh, A.N. Schellekens and myself. An example based on an anomaly-free representation of the confining metacolor group SU(5) is discussed

  5. Representational constraints on children's suggestibility.

    Science.gov (United States)

    Ceci, Stephen J; Papierno, Paul B; Kulkofsky, Sarah

    2007-06-01

    In a multistage experiment, twelve 4- and 9-year-old children participated in a triad rating task. Their ratings were mapped with multidimensional scaling, from which euclidean distances were computed to operationalize semantic distance between items in target pairs. These children and age-mates then participated in an experiment that employed these target pairs in a story, which was followed by a misinformation manipulation. Analyses linked individual and developmental differences in suggestibility to children's representations of the target items. Semantic proximity was a strong predictor of differences in suggestibility: The closer a suggested distractor was to the original item's representation, the greater was the distractor's suggestive influence. The triad participants' semantic proximity subsequently served as the basis for correctly predicting memory performance in the larger group. Semantic proximity enabled a priori counterintuitive predictions of reverse age-related trends to be confirmed whenever the distance between representations of items in a target pair was greater for younger than for older children.

  6. Digital models for architectonical representation

    Directory of Open Access Journals (Sweden)

    Stefano Brusaporci

    2011-12-01

    Full Text Available Digital instruments and technologies enrich architectonical representation and communication opportunities. Computer graphics is organized according the two phases of visualization and construction, that is modeling and rendering, structuring dichotomy of software technologies. Visualization modalities give different kinds of representations of the same 3D model and instruments produce a separation between drawing and image’s creation. Reverse modeling can be related to a synthesis process, ‘direct modeling’ follows an analytic procedure. The difference between interactive and not interactive applications is connected to the possibilities offered by informatics instruments, and relates to modeling and rendering. At the same time the word ‘model’ describes different phenomenon (i.e. files: mathematical model of the building and of the scene; raster representation and post-processing model. All these correlated different models constitute the architectonical interpretative model, that is a simulation of reality made by the model for improving the knowledge.

  7. Asymptotical representation of discrete groups

    International Nuclear Information System (INIS)

    Mishchenko, A.S.; Mohammad, N.

    1995-08-01

    If one has a unitary representation ρ: π → U(H) of the fundamental group π 1 (M) of the manifold M then one can do may useful things: 1. To construct a natural vector bundle over M; 2. To construct the cohomology groups with respect to the local system of coefficients; 3. To construct the signature of manifold M with respect to the local system of coefficients; and others. In particular, one can write the Hirzebruch formula which compares the signature with the characteristic classes of the manifold M, further based on this, find the homotopy invariant characteristic classes (i.e. the Novikov conjecture). Taking into account that the family of known representations is not sufficiently large, it would be interesting to extend this family to some larger one. Using the ideas of A.Connes, M.Gromov and H.Moscovici a proper notion of asymptotical representation is defined. (author). 7 refs

  8. Vivid Representations and Their Effects

    Directory of Open Access Journals (Sweden)

    Kengo Miyazono

    2018-04-01

    Full Text Available Sinhababu’s Humean Nature contains many interesting and important ideas, but in this short commentary I focus on the idea of vivid representations. Sinhababu inherits his idea of vivid representations from Hume’s discussions, in particular his discussion of calm and violent passions. I am sympathetic to the idea of developing Hume’s insight that has been largely neglected by philosophers. I believe that Sinhababu and Hume are on the right track. What I do in this short commentary is to raise some questions about the details. The aim of asking these questions is not to challenge Sinhababu’s proposal (at least his main ideas, but rather to point at some interesting issues arising out of his proposal. The questions are about (1 the nature of vividness, (2 the effects of vivid representations, and (3 Sinhababu’s account of alief cases.

  9. (Self)-representations on youtube

    OpenAIRE

    Simonsen, Thomas Mosebo

    2011-01-01

    This paper examines forms of self-representation on YouTube with specific focus on Vlogs (Video blogs). The analytical scope of the paper is on how User-generated Content on YouTube initiates a certain kind of audiovisual representation and a particular interpretation of reality that can be distinguished within Vlogs. This will be analysed through selected case studies taken from a representative sample of empirically based observations of YouTube videos. The analysis includes a focus on how ...

  10. Concepts, ontologies, and knowledge representation

    CERN Document Server

    Jakus, Grega; Omerovic, Sanida; Tomažic, Sašo

    2013-01-01

    Recording knowledge in a common framework that would make it possible to seamlessly share global knowledge remains an important challenge for researchers. This brief examines several ideas about the representation of knowledge addressing this challenge. A widespread general agreement is followed that states uniform knowledge representation should be achievable by using ontologies populated with concepts. A separate chapter is dedicated to each of the three introduced topics, following a uniform outline: definition, organization, and use. This brief is intended for those who want to get to know

  11. Thinking together with material representations

    DEFF Research Database (Denmark)

    Stege Bjørndahl, Johanne; Fusaroli, Riccardo; Østergaard, Svend

    2014-01-01

    of an experiment. Qualitative micro-analyses of the group interactions motivate a taxonomy of different roles that the material representations play in the joint epistemic processes: illustration, elaboration and exploration. Firstly, the LEGO blocks were used to illustrate already well-formed ideas in support......-down and bottom-up cognitive processes and division of cognitive labor.......How do material representations such as models, diagrams and drawings come to shape and aid collective, epistemic processes? This study investigated how groups of participants spontaneously recruited material objects (in this case LEGO blocks) to support collective creative processes in the context...

  12. Representations of quantum bicrossproduct algebras

    International Nuclear Information System (INIS)

    Arratia, Oscar; Olmo, Mariano A del

    2002-01-01

    We present a method to construct induced representations of quantum algebras which have a bicrossproduct structure. We apply this procedure to some quantum kinematical algebras in (1+1) dimensions with this kind of structure: null-plane quantum Poincare algebra, non-standard quantum Galilei algebra and quantum κ-Galilei algebra

  13. Reusable Lexical Representations for Idioms

    NARCIS (Netherlands)

    Odijk, J.E.J.M.

    2004-01-01

    In this paper I introduce (1) a technically simple and highly theory-independent way for lexically representing flexible idiomatic expressions, and (2) a procedure to incorporate these lexical representations in a wide variety of NLP systems. The method is based on Structural EQuivalence Classes

  14. Symmetric group representations and Z

    OpenAIRE

    Adve, Anshul; Yong, Alexander

    2017-01-01

    We discuss implications of the following statement about the representation theory of symmetric groups: every integer appears infinitely often as an irreducible character evaluation, and every nonnegative integer appears infinitely often as a Littlewood-Richardson coefficient and as a Kronecker coefficient.

  15. Guideline Knowledge Representation Model (GLIKREM)

    Czech Academy of Sciences Publication Activity Database

    Buchtela, David; Peleška, Jan; Veselý, Arnošt; Zvárová, Jana; Zvolský, Miroslav

    2008-01-01

    Roč. 4, č. 1 (2008), s. 17-23 ISSN 1801-5603 R&D Projects: GA MŠk(CZ) 1M06014 Institutional research plan: CEZ:AV0Z10300504 Keywords : knowledge representation * GLIF model * guidelines Subject RIV: IN - Informatics, Computer Science http://www.ejbi.org/articles/200812/34/1.html

  16. Conceptual Knowledge Representation and Reasoning

    DEFF Research Database (Denmark)

    Oldager, Steen Nikolaj

    2003-01-01

    One of the main areas in knowledge representation and logic-based artificial intelligence concerns logical formalisms that can be used for representing and reasoning with concepts. For almost 30 years, since research in this area began, the issue of intensionality has had a special status...

  17. Octonionic matrix representation and electromagnetism

    Energy Technology Data Exchange (ETDEWEB)

    Chanyal, B. C. [Kumaun University, S. S. J. Campus, Almora (India)

    2014-12-15

    Keeping in mind the important role of octonion algebra, we have obtained the electromagnetic field equations of dyons with an octonionic 8 x 8 matrix representation. In this paper, we consider the eight - dimensional octonionic space as a combination of two (external and internal) four-dimensional spaces for the existence of magnetic monopoles (dyons) in a higher-dimensional formalism. As such, we describe the octonion wave equations in terms of eight components from the 8 x 8 matrix representation. The octonion forms of the generalized potential, fields and current source of dyons in terms of 8 x 8 matrix are discussed in a consistent manner. Thus, we have obtained the generalized Dirac-Maxwell equations of dyons from an 8x8 matrix representation of the octonion wave equations in a compact and consistent manner. The generalized Dirac-Maxwell equations are fully symmetric Maxwell equations and allow for the possibility of magnetic charges and currents, analogous to electric charges and currents. Accordingly, we have obtained the octonionic Dirac wave equations in an external field from the matrix representation of the octonion-valued potentials of dyons.

  18. Realizations of the canonical representation

    Indian Academy of Sciences (India)

    Traditionally, the canonical representation is realized on the Hilbert space ... Fix a decomposition R2n = Rn × Rn ..... to an orthonormal basis {ψ1,ψ2,. ..... [7] Vemuri M K, A non-commutative Sobolev inequality and its application to spectral.

  19. Non-Hermitian Heisenberg representation

    Czech Academy of Sciences Publication Activity Database

    Znojil, Miloslav

    2015-01-01

    Roč. 379, č. 36 (2015), s. 2013-2017 ISSN 0375-9601 Institutional support: RVO:61389005 Keywords : quantum mechanics * Non-Hermitian representation of observables * Generalized Heisenberg equations Subject RIV: BE - Theoretical Physics Impact factor: 1.677, year: 2015

  20. Adaptive representations for reinforcement learning

    NARCIS (Netherlands)

    Whiteson, S.

    2010-01-01

    This book presents new algorithms for reinforcement learning, a form of machine learning in which an autonomous agent seeks a control policy for a sequential decision task. Since current methods typically rely on manually designed solution representations, agents that automatically adapt their own

  1. Visual representation of spatiotemporal structure

    Science.gov (United States)

    Schill, Kerstin; Zetzsche, Christoph; Brauer, Wilfried; Eisenkolb, A.; Musto, A.

    1998-07-01

    The processing and representation of motion information is addressed from an integrated perspective comprising low- level signal processing properties as well as higher-level cognitive aspects. For the low-level processing of motion information we argue that a fundamental requirement is the existence of a spatio-temporal memory. Its key feature, the provision of an orthogonal relation between external time and its internal representation, is achieved by a mapping of temporal structure into a locally distributed activity distribution accessible in parallel by higher-level processing stages. This leads to a reinterpretation of the classical concept of `iconic memory' and resolves inconsistencies on ultra-short-time processing and visual masking. The spatial-temporal memory is further investigated by experiments on the perception of spatio-temporal patterns. Results on the direction discrimination of motion paths provide evidence that information about direction and location are not processed and represented independent of each other. This suggests a unified representation on an early level, in the sense that motion information is internally available in form of a spatio-temporal compound. For the higher-level representation we have developed a formal framework for the qualitative description of courses of motion that may occur with moving objects.

  2. Representational Momentum in Older Adults

    Science.gov (United States)

    Piotrowski, Andrea S.; Jakobson, Lorna S.

    2011-01-01

    Humans have a tendency to perceive motion even in static images that simply "imply" movement. This tendency is so strong that our memory for actions depicted in static images is distorted in the direction of implied motion--a phenomenon known as representational momentum (RM). In the present study, we created an RM display depicting a pattern of…

  3. The representation of inherent properties.

    Science.gov (United States)

    Prasada, Sandeep

    2014-10-01

    Research on the representation of generic knowledge suggests that inherent properties can have either a principled or a causal connection to a kind. The type of connection determines whether the outcome of the storytelling process will include intuitions of inevitability and a normative dimension and whether it will ground causal explanations.

  4. Representation and redistribution in federations.

    Science.gov (United States)

    Dragu, Tiberiu; Rodden, Jonathan

    2011-05-24

    Many of the world's most populous democracies are political unions composed of states or provinces that are unequally represented in the national legislature. Scattered empirical studies, most of them focusing on the United States, have discovered that overrepresented states appear to receive larger shares of the national budget. Although this relationship is typically attributed to bargaining advantages associated with greater legislative representation, an important threat to empirical identification stems from the fact that the representation scheme was chosen by the provinces. Thus, it is possible that representation and fiscal transfers are both determined by other characteristics of the provinces in a specific country. To obtain an improved estimate of the relationship between representation and redistribution, we collect and analyze provincial-level data from nine federations over several decades, taking advantage of the historical process through which federations formed and expanded. Controlling for a variety of country- and province-level factors and using a variety of estimation techniques, we show that overrepresented provinces in political unions around the world are rather dramatically favored in the distribution of resources.

  5. The protection of warranties and representations

    International Nuclear Information System (INIS)

    Spence, C.D.; Thusoo, N.

    1999-01-01

    Most acquisition contracts within the oil and gas industry consist of representations and warranties. The legal distinction between representations and warranties was explained as follows: a representation is a statement of fact made by the representor before making the contract, but a warranty is a statement of fact which forms part of the terms of the contract. The paper outlines the nature of a representation or warranty and explains why certain warranties are not given. The protection offered by representations and warranties in breach of contract cases is also explained. Suggestions are offered for increasing protection by representations and warranties. 22 refs

  6. A simplified density matrix minimization for linear scaling self-consistent field theory

    International Nuclear Information System (INIS)

    Challacombe, M.

    1999-01-01

    A simplified version of the Li, Nunes and Vanderbilt [Phys. Rev. B 47, 10891 (1993)] and Daw [Phys. Rev. B 47, 10895 (1993)] density matrix minimization is introduced that requires four fewer matrix multiplies per minimization step relative to previous formulations. The simplified method also exhibits superior convergence properties, such that the bulk of the work may be shifted to the quadratically convergent McWeeny purification, which brings the density matrix to idempotency. Both orthogonal and nonorthogonal versions are derived. The AINV algorithm of Benzi, Meyer, and Tuma [SIAM J. Sci. Comp. 17, 1135 (1996)] is introduced to linear scaling electronic structure theory, and found to be essential in transformations between orthogonal and nonorthogonal representations. These methods have been developed with an atom-blocked sparse matrix algebra that achieves sustained megafloating point operations per second rates as high as 50% of theoretical, and implemented in the MondoSCF suite of linear scaling SCF programs. For the first time, linear scaling Hartree - Fock theory is demonstrated with three-dimensional systems, including water clusters and estane polymers. The nonorthogonal minimization is shown to be uncompetitive with minimization in an orthonormal representation. An early onset of linear scaling is found for both minimal and double zeta basis sets, and crossovers with a highly optimized eigensolver are achieved. Calculations with up to 6000 basis functions are reported. The scaling of errors with system size is investigated for various levels of approximation. copyright 1999 American Institute of Physics

  7. 48 CFR 2009.570-4 - Representation.

    Science.gov (United States)

    2010-10-01

    ... type required by the organizational conflicts of interest representation provisions has previously been... ACQUISITION PLANNING CONTRACTOR QUALIFICATIONS Organizational Conflicts of Interest 2009.570-4 Representation... whether situations or relationships exist which may constitute organizational conflicts of interest with...

  8. Democracy and Representation in Paraguay

    Directory of Open Access Journals (Sweden)

    Liliana Rocío Duarte-Recalde

    2017-05-01

    Full Text Available This article reviews the electoral accountability dimension as a constitutive mechanism of Paraguayan democracy since 1989, analyzing the factors that limit the representation contained in the administration of the Paraguayan government as a result of the electoral process. We provide an analytic contrast between the democratic principles that guide the Paraguayan electoral institutions and the way their designs are enforced, identifying the gap between formal and informal rules as determinants of political representation. We also describe the barriers that prevent effective access of the population to political participation and competition, the advantages possessed by traditional political parties and interest groups, as well as their implications for democracy. We also review the degree to which elected officials are representative of historically excluded social groups as a result, emphasizing the way women, indigenous and peasant communities have potentially limited power to exercise political influence due to limitations to participation by structural and institutional factors.

  9. Time representations in social science.

    Science.gov (United States)

    Schulz, Yvan

    2012-12-01

    Time has long been a major topic of study in social science, as in other sciences or in philosophy. Social scientists have tended to focus on collective representations of time, and on the ways in which these representations shape our everyday experiences. This contribution addresses work from such disciplines as anthropology, sociology and history. It focuses on several of the main theories that have preoccupied specialists in social science, such as the alleged "acceleration" of life and overgrowth of the present in contemporary Western societies, or the distinction between so-called linear and circular conceptions of time. The presentation of these theories is accompanied by some of the critiques they have provoked, in order to enable the reader to form her or his own opinion of them.

  10. Quantum control and representation theory

    International Nuclear Information System (INIS)

    Ibort, A; Perez-Pardo, J M

    2009-01-01

    A new notion of controllability for quantum systems that takes advantage of the linear superposition of quantum states is introduced. We call such a notion von Neumann controllability, and it is shown that it is strictly weaker than the usual notion of pure state and operator controllability. We provide a simple and effective characterization of it by using tools from the theory of unitary representations of Lie groups. In this sense, we are able to approach the problem of control of quantum states from a new perspective, that of the theory of unitary representations of Lie groups. A few examples of physical interest and the particular instances of compact and nilpotent dynamical Lie groups are discussed

  11. Berry phase in Heisenberg representation

    Science.gov (United States)

    Andreev, V. A.; Klimov, Andrei B.; Lerner, Peter B.

    1994-01-01

    We define the Berry phase for the Heisenberg operators. This definition is motivated by the calculation of the phase shifts by different techniques. These techniques are: the solution of the Heisenberg equations of motion, the solution of the Schrodinger equation in coherent-state representation, and the direct computation of the evolution operator. Our definition of the Berry phase in the Heisenberg representation is consistent with the underlying supersymmetry of the model in the following sense. The structural blocks of the Hamiltonians of supersymmetrical quantum mechanics ('superpairs') are connected by transformations which conserve the similarity in structure of the energy levels of superpairs. These transformations include transformation of phase of the creation-annihilation operators, which are generated by adiabatic cyclic evolution of the parameters of the system.

  12. Representation theory of finite monoids

    CERN Document Server

    Steinberg, Benjamin

    2016-01-01

    This first text on the subject provides a comprehensive introduction to the representation theory of finite monoids. Carefully worked examples and exercises provide the bells and whistles for graduate accessibility, bringing a broad range of advanced readers to the forefront of research in the area. Highlights of the text include applications to probability theory, symbolic dynamics, and automata theory. Comfort with module theory, a familiarity with ordinary group representation theory, and the basics of Wedderburn theory, are prerequisites for advanced graduate level study. Researchers in algebra, algebraic combinatorics, automata theory, and probability theory, will find this text enriching with its thorough presentation of applications of the theory to these fields. Prior knowledge of semigroup theory is not expected for the diverse readership that may benefit from this exposition. The approach taken in this book is highly module-theoretic and follows the modern flavor of the theory of finite dimensional ...

  13. Temporal Representation in Semantic Graphs

    Energy Technology Data Exchange (ETDEWEB)

    Levandoski, J J; Abdulla, G M

    2007-08-07

    A wide range of knowledge discovery and analysis applications, ranging from business to biological, make use of semantic graphs when modeling relationships and concepts. Most of the semantic graphs used in these applications are assumed to be static pieces of information, meaning temporal evolution of concepts and relationships are not taken into account. Guided by the need for more advanced semantic graph queries involving temporal concepts, this paper surveys the existing work involving temporal representations in semantic graphs.

  14. Experience representation in information systems

    OpenAIRE

    Kaczmarek, Jan

    2014-01-01

    This thesis looks into the ways subjective dimension of experience could be represented in artificial, non-biological systems, in particular information systems. The pivotal assumption is that experience as opposed to mainstream thinking in information science is not equal to knowledge, so that experience is a broader term which encapsulates both knowledge and subjective, affective component of experience, which so far has not been properly embraced by knowledge representation theories. This ...

  15. Experience representation in information systems

    OpenAIRE

    Kaczmarek, Jan

    2014-01-01

    This thesis looks into the ways subjective dimension of experience could be represented in artificial, non-biological systems, in particular information systems. The pivotal assumption is that experience as opposed to mainstream thinking in information science is not equal to knowledge, so that experience is a broader term which encapsulates both knowledge and subjective, affective component of experience, which so far has not been properly embraced by knowledge representation theories. Th...

  16. Computing Visible-Surface Representations,

    Science.gov (United States)

    1985-03-01

    Terzopoulos N00014-75-C-0643 9. PERFORMING ORGANIZATION NAME AMC ADDRESS 10. PROGRAM ELEMENT. PROJECT, TASK Artificial Inteligence Laboratory AREA A...Massachusetts Institute of lechnolog,. Support lbr the laboratory’s Artificial Intelligence research is provided in part by the Advanced Rtccarcl Proj...dynamically maintaining visible surface representations. Whether the intention is to model human vision or to design competent artificial vision systems

  17. Generalized oscillator representations for Calogero Hamiltonians

    International Nuclear Information System (INIS)

    Tyutin, I V; Voronov, B L

    2013-01-01

    This paper is a natural continuation of the previous paper (Gitman et al 2011 J. Phys. A: Math. Theor. 44 425204), where oscillator representations for nonnegative Calogero Hamiltonians with coupling constant α ⩾ − 1/4 were constructed. In this paper, we present generalized oscillator representations for all Calogero Hamiltonians with α ⩾ − 1/4. These representations are generally highly nonunique, but there exists an optimum representation for each Hamiltonian. (comment)

  18. Neural Representations of Physics Concepts.

    Science.gov (United States)

    Mason, Robert A; Just, Marcel Adam

    2016-06-01

    We used functional MRI (fMRI) to assess neural representations of physics concepts (momentum, energy, etc.) in juniors, seniors, and graduate students majoring in physics or engineering. Our goal was to identify the underlying neural dimensions of these representations. Using factor analysis to reduce the number of dimensions of activation, we obtained four physics-related factors that were mapped to sets of voxels. The four factors were interpretable as causal motion visualization, periodicity, algebraic form, and energy flow. The individual concepts were identifiable from their fMRI signatures with a mean rank accuracy of .75 using a machine-learning (multivoxel) classifier. Furthermore, there was commonality in participants' neural representation of physics; a classifier trained on data from all but one participant identified the concepts in the left-out participant (mean accuracy = .71 across all nine participant samples). The findings indicate that abstract scientific concepts acquired in an educational setting evoke activation patterns that are identifiable and common, indicating that science education builds abstract knowledge using inherent, repurposed brain systems. © The Author(s) 2016.

  19. Impossibility Theorem in Proportional Representation Problem

    International Nuclear Information System (INIS)

    Karpov, Alexander

    2010-01-01

    The study examines general axiomatics of Balinski and Young and analyzes existed proportional representation methods using this approach. The second part of the paper provides new axiomatics based on rational choice models. New system of axioms is applied to study known proportional representation systems. It is shown that there is no proportional representation method satisfying a minimal set of the axioms (monotonicity and neutrality).

  20. Facilitating Mathematical Practices through Visual Representations

    Science.gov (United States)

    Murata, Aki; Stewart, Chana

    2017-01-01

    Effective use of mathematical representation is key to supporting student learning. In "Principles to Actions: Ensuring Mathematical Success for All" (NCTM 2014), "use and connect mathematical representations" is one of the effective Mathematics Teaching Practices. By using different representations, students examine concepts…

  1. Computability and Representations of the Zero Set

    NARCIS (Netherlands)

    P.J. Collins (Pieter)

    2008-01-01

    htmlabstractIn this note we give a new representation for closed sets under which the robust zero set of a function is computable. We call this representation the component cover representation. The computation of the zero set is based on topological index theory, the most powerful tool for finding

  2. Lifts of matroid representations over partial fields

    NARCIS (Netherlands)

    Pendavingh, R.A.; Zwam, van S.H.M.

    2010-01-01

    There exist several theorems which state that when a matroid is representable over distinct fields F1,...,Fk , it is also representable over other fields. We prove a theorem, the Lift Theorem, that implies many of these results. First, parts of Whittle's characterization of representations of

  3. Equivalence of rational representations of behaviors

    NARCIS (Netherlands)

    Gottimukkala, Sasanka; Fiaz, Shaik; Trentelman, H.L.

    This article deals with the equivalence of representations of behaviors of linear differential systems. In general, the behavior of a given linear differential system has many different representations. In this paper we restrict ourselves to kernel and image representations. Two kernel

  4. Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: accurate reduction in zero-point energy.

    Science.gov (United States)

    Issack, Bilkiss B; Roy, Pierre-Nicholas

    2005-08-22

    An approach for the inclusion of geometric constraints in semiclassical initial value representation calculations is introduced. An important aspect of the approach is that Cartesian coordinates are used throughout. We devised an algorithm for the constrained sampling of initial conditions through the use of multivariate Gaussian distribution based on a projected Hessian. We also propose an approach for the constrained evaluation of the so-called Herman-Kluk prefactor in its exact log-derivative form. Sample calculations are performed for free and constrained rare-gas trimers. The results show that the proposed approach provides an accurate evaluation of the reduction in zero-point energy. Exact basis set calculations are used to assess the accuracy of the semiclassical results. Since Cartesian coordinates are used, the approach is general and applicable to a variety of molecular and atomic systems.

  5. Alternative approach to nuclear data representation

    International Nuclear Information System (INIS)

    Pruet, J.; Brown, D.; Beck, B.; McNabb, D.P.

    2006-01-01

    This paper considers an approach for representing nuclear data that is qualitatively different from the approach currently adopted by the nuclear science community. Specifically, we examine a representation in which complicated data is described through collections of distinct and self-contained simple data structures. This structure-based representation is compared with the ENDF and ENDL formats, which can be roughly characterized as dictionary-based representations. A pilot data representation for replacing the format currently used at LLNL is presented. Examples are given as is a discussion of promises and shortcomings associated with moving from traditional dictionary-based formats to a structure-rich or class-like representation

  6. On the phase space representations. 1

    International Nuclear Information System (INIS)

    Polubarinov, I.V.

    1978-01-01

    The Dirac representation theory deals usually with the amplitude formalism of the quantum theory. An introduction is given into a theory of some other representations, which are applicable in the density matrix formalism and can naturally be called phase space representations (PSR). They use terms of phase space variables (x and p simultaneously) and give a description, close to the classical phase space description. Definitions and algebraic properties are given in quantum mechanics for such PSRs as the Wigner representation, coherent state representation and others. Completeness relations of a matrix type are used as a starting point. The case of quantum field theory is also outlined

  7. Unitary Representations of Gauge Groups

    Science.gov (United States)

    Huerfano, Ruth Stella

    I generalize to the case of gauge groups over non-trivial principal bundles representations that I. M. Gelfand, M. I. Graev and A. M. Versik constructed for current groups. The gauge group of the principal G-bundle P over M, (G a Lie group with an euclidean structure, M a compact, connected and oriented manifold), as the smooth sections of the associated group bundle is presented and studied in chapter I. Chapter II describes the symmetric algebra associated to a Hilbert space, its Hilbert structure, a convenient exponential and a total set that later play a key role in the construction of the representation. Chapter III is concerned with the calculus needed to make the space of Lie algebra valued 1-forms a Gaussian L^2-space. This is accomplished by studying general projective systems of finitely measurable spaces and the corresponding systems of sigma -additive measures, all of these leading to the description of a promeasure, a concept modeled after Bourbaki and classical measure theory. In the case of a locally convex vector space E, the corresponding Fourier transform, family of characters and the existence of a promeasure for every quadratic form on E^' are established, so the Gaussian L^2-space associated to a real Hilbert space is constructed. Chapter III finishes by exhibiting the explicit Hilbert space isomorphism between the Gaussian L ^2-space associated to a real Hilbert space and the complexification of its symmetric algebra. In chapter IV taking as a Hilbert space H the L^2-space of the Lie algebra valued 1-forms on P, the gauge group acts on the motion group of H defining in an straight forward fashion the representation desired.

  8. Wigner representation in scattering problems

    International Nuclear Information System (INIS)

    Remler, E.A.

    1975-01-01

    The basic equations of quantum scattering are translated into the Wigner representation. This puts quantum mechanics in the form of a stochastic process in phase space. Instead of complex valued wavefunctions and transition matrices, one now works with real-valued probability distributions and source functions, objects more responsive to physical intuition. Aside from writing out certain necessary basic expressions, the main purpose is to develop and stress the interpretive picture associated with this representation and to derive results used in applications published elsewhere. The quasiclassical guise assumed by the formalism lends itself particularly to approximations of complex multiparticle scattering problems is laid. The foundation for a systematic application of statistical approximations to such problems. The form of the integral equation for scattering as well as its mulitple scattering expansion in this representation are derived. Since this formalism remains unchanged upon taking the classical limit, these results also constitute a general treatment of classical multiparticle collision theory. Quantum corrections to classical propogators are discussed briefly. The basic approximation used in the Monte Carlo method is derived in a fashion that allows for future refinement and includes bound state production. The close connection that must exist between inclusive production of a bound state and of its constituents is brought out in an especially graphic way by this formalism. In particular one can see how comparisons between such cross sections yield direct physical insight into relevant production mechanisms. A simple illustration of scattering by a bound two-body system is treated. Simple expressions for single- and double-scattering contributions to total and differential cross sections, as well as for all necessary shadow corrections thereto, are obtained and compared to previous results of Glauber and Goldberger

  9. Spectral representation in stochastic quantization

    International Nuclear Information System (INIS)

    Nakazato, Hiromichi.

    1988-10-01

    A spectral representation of stationary 2-point functions is investigated based on the operator formalism in stochastic quantization. Assuming the existence of asymptotic non-interacting fields, we can diagonalize the total Hamiltonian in terms of asymptotic fields and show that the correlation length along the fictious time is proportional to the physical mass expected in the usual field theory. A relation between renormalization factors in the operator formalism is derived as a byproduct and its validity is checked with the perturbative results calculated in this formalism. (orig.)

  10. Multimedia ontology representation and applications

    CERN Document Server

    Chaudhury, Santanu; Ghosh, Hiranmay

    2015-01-01

    The result of more than 15 years of collective research, Multimedia Ontology: Representation and Applications provides a theoretical foundation for understanding the nature of media data and the principles involved in its interpretation. The book presents a unified approach to recent advances in multimedia and explains how a multimedia ontology can fill the semantic gap between concepts and the media world. It relays real-life examples of implementations in different domains to illustrate how this gap can be filled.The book contains information that helps with building semantic, content-based

  11. Statistical representation of quantum states

    Energy Technology Data Exchange (ETDEWEB)

    Montina, A [Dipartimento di Fisica, Universita di Firenze, Via Sansone 1, 50019 Sesto Fiorentino (Italy)

    2007-05-15

    In the standard interpretation of quantum mechanics, the state is described by an abstract wave function in the representation space. Conversely, in a realistic interpretation, the quantum state is replaced by a probability distribution of physical quantities. Bohm mechanics is a consistent example of realistic theory, where the wave function and the particle positions are classically defined quantities. Recently, we proved that the probability distribution in a realistic theory cannot be a quadratic function of the quantum state, in contrast to the apparently obvious suggestion given by the Born rule for transition probabilities. Here, we provide a simplified version of this proof.

  12. On the Benefits of Divergent Search for Evolved Representations

    DEFF Research Database (Denmark)

    Lehman, Joel; Risi, Sebastian; Stanley, Kenneth O

    2012-01-01

    Evolved representations in evolutionary computation are often fragile, which can impede representation-dependent mechanisms such as self-adaptation. In contrast, evolved representations in nature are robust, evolvable, and creatively exploit available representational features. This paper provide...

  13. Representation theory a first course

    CERN Document Server

    Fulton, William

    1991-01-01

    The primary goal of these lectures is to introduce a beginner to the finite­ dimensional representations of Lie groups and Lie algebras. Since this goal is shared by quite a few other books, we should explain in this Preface how our approach differs, although the potential reader can probably see this better by a quick browse through the book. Representation theory is simple to define: it is the study of the ways in which a given group may act on vector spaces. It is almost certainly unique, however, among such clearly delineated subjects, in the breadth of its interest to mathematicians. This is not surprising: group actions are ubiquitous in 20th century mathematics, and where the object on which a group acts is not a vector space, we have learned to replace it by one that is {e. g. , a cohomology group, tangent space, etc. }. As a consequence, many mathematicians other than specialists in the field {or even those who think they might want to be} come in contact with the subject in various ways. It is for ...

  14. Quiver representations and quiver varieties

    CERN Document Server

    Jr, Alexander Kirillov

    2016-01-01

    This book is an introduction to the theory of quiver representations and quiver varieties, starting with basic definitions and ending with Nakajima's work on quiver varieties and the geometric realization of Kac-Moody Lie algebras. The first part of the book is devoted to the classical theory of quivers of finite type. Here the exposition is mostly self-contained and all important proofs are presented in detail. The second part contains the more recent topics of quiver theory that are related to quivers of infinite type: Coxeter functor, tame and wild quivers, McKay correspondence, and representations of Euclidean quivers. In the third part, topics related to geometric aspects of quiver theory are discussed, such as quiver varieties, Hilbert schemes, and the geometric realization of Kac-Moody algebras. Here some of the more technical proofs are omitted; instead only the statements and some ideas of the proofs are given, and the reader is referred to original papers for details. The exposition in the book requ...

  15. Spacetime representation of topological phononics

    Science.gov (United States)

    Deymier, Pierre A.; Runge, Keith; Lucas, Pierre; Vasseur, Jérôme O.

    2018-05-01

    Non-conventional topology of elastic waves arises from breaking symmetry of phononic structures either intrinsically through internal resonances or extrinsically via application of external stimuli. We develop a spacetime representation based on twistor theory of an intrinsic topological elastic structure composed of a harmonic chain attached to a rigid substrate. Elastic waves in this structure obey the Klein–Gordon and Dirac equations and possesses spinorial character. We demonstrate the mapping between straight line trajectories of these elastic waves in spacetime and the twistor complex space. The twistor representation of these Dirac phonons is related to their topological and fermion-like properties. The second topological phononic structure is an extrinsic structure composed of a one-dimensional elastic medium subjected to a moving superlattice. We report an analogy between the elastic behavior of this time-dependent superlattice, the scalar quantum field theory and general relativity of two types of exotic particle excitations, namely temporal Dirac phonons and temporal ghost (tachyonic) phonons. These phonons live on separate sides of a two-dimensional frequency space and are delimited by ghost lines reminiscent of the conventional light cone. Both phonon types exhibit spinorial amplitudes that can be measured by mapping the particle behavior to the band structure of elastic waves.

  16. Spatial Representation of Ordinal Information

    Directory of Open Access Journals (Sweden)

    Meng eZhang

    2016-04-01

    Full Text Available Right hand responds faster than left hand when shown larger numbers and vice-versa when shown smaller numbers (the SNARC effect. Accumulating evidence suggests that the SNARC effect may not be exclusive for numbers and can be extended to other ordinal sequences (e.g., months or letters in the alphabet as well. In this study, we tested the SNARC effect with a non-numerically ordered sequence: The Chinese notations for the color spectrum (Red, Orange, Yellow, Green, Blue, Indigo, and Violet. Chinese color word sequence reserves relatively weak ordinal information, because each element color in the sequence normally appears in non-sequential contexts, making it ideal to test the spatial organization of sequential information that was stored in the long-term memory. This study found a reliable SNARC-like effect for Chinese color words (deciding whether the presented color word was before or after the reference color word green, suggesting that, without access to any quantitative information or exposure to any previous training, ordinal representation can still activate a sense of space. The results support that weak ordinal information without quantitative magnitude encoded in the long-term memory can activate spatial representation in a comparison task.

  17. Spatial Representation of Ordinal Information.

    Science.gov (United States)

    Zhang, Meng; Gao, Xuefei; Li, Baichen; Yu, Shuyuan; Gong, Tianwei; Jiang, Ting; Hu, Qingfen; Chen, Yinghe

    2016-01-01

    Right hand responds faster than left hand when shown larger numbers and vice-versa when shown smaller numbers (the SNARC effect). Accumulating evidence suggests that the SNARC effect may not be exclusive for numbers and can be extended to other ordinal sequences (e.g., months or letters in the alphabet) as well. In this study, we tested the SNARC effect with a non-numerically ordered sequence: the Chinese notations for the color spectrum (Red, Orange, Yellow, Green, Blue, Indigo, and Violet). Chinese color word sequence reserves relatively weak ordinal information, because each element color in the sequence normally appears in non-sequential contexts, making it ideal to test the spatial organization of sequential information that was stored in the long-term memory. This study found a reliable SNARC-like effect for Chinese color words (deciding whether the presented color word was before or after the reference color word "green"), suggesting that, without access to any quantitative information or exposure to any previous training, ordinal representation can still activate a sense of space. The results support that weak ordinal information without quantitative magnitude encoded in the long-term memory can activate spatial representation in a comparison task.

  18. Cortical representations of communication sounds.

    Science.gov (United States)

    Heiser, Marc A; Cheung, Steven W

    2008-10-01

    This review summarizes recent research into cortical processing of vocalizations in animals and humans. There has been a resurgent interest in this topic accompanied by an increased number of studies using animal models with complex vocalizations and new methods in human brain imaging. Recent results from such studies are discussed. Experiments have begun to reveal the bilateral cortical fields involved in communication sound processing and the transformations of neural representations that occur among those fields. Advances have also been made in understanding the neuronal basis of interaction between developmental exposures and behavioral experiences with vocalization perception. Exposure to sounds during the developmental period produces large effects on brain responses, as do a variety of specific trained tasks in adults. Studies have also uncovered a neural link between the motor production of vocalizations and the representation of vocalizations in cortex. Parallel experiments in humans and animals are answering important questions about vocalization processing in the central nervous system. This dual approach promises to reveal microscopic, mesoscopic, and macroscopic principles of large-scale dynamic interactions between brain regions that underlie the complex phenomenon of vocalization perception. Such advances will yield a greater understanding of the causes, consequences, and treatment of disorders related to speech processing.

  19. Visual representations of Iranian transgenders.

    Science.gov (United States)

    Shakerifar, Elhum

    2011-01-01

    Transsexuality in Iran has gained much attention and media coverage in the past few years, particularly in its questionable depiction as a permitted loophole for homosexuality, which is prohibited under Iran's Islamic-inspired legal system. Of course, attention in the West is also encouraged by the “shock” that sex change is available in Iran, a country that Western media and society delights in portraying as monolithically repressive. As a result, Iranian filmmakers inevitably have their own agendas, which are unsurprisingly brought into the film making process—from a desire to sell a product that will appeal to the Western market, to films that endorse specific socio-political agendas. This paper is an attempt to situate sex change and representations of sex change in Iran within a wider theoretical framework than the frequently reiterated conflation with homosexuality, and to open and engage with a wider debate concerning transsexuality in Iran, as well as to specifically analyze the representation of transexuality, in view of its current prominent presence in media.

  20. Braid group representation on quantum computation

    Energy Technology Data Exchange (ETDEWEB)

    Aziz, Ryan Kasyfil, E-mail: kasyfilryan@gmail.com [Department of Computational Sciences, Bandung Institute of Technology (Indonesia); Muchtadi-Alamsyah, Intan, E-mail: ntan@math.itb.ac.id [Algebra Research Group, Bandung Institute of Technology (Indonesia)

    2015-09-30

    There are many studies about topological representation of quantum computation recently. One of diagram representation of quantum computation is by using ZX-Calculus. In this paper we will make a diagrammatical scheme of Dense Coding. We also proved that ZX-Calculus diagram of maximally entangle state satisfies Yang-Baxter Equation and therefore, we can construct a Braid Group representation of set of maximally entangle state.

  1. Knowledge Representation in Travelling Texts

    DEFF Research Database (Denmark)

    Mousten, Birthe; Locmele, Gunta

    2014-01-01

    Today, information travels fast. Texts travel, too. In a corporate context, the question is how to manage which knowledge elements should travel to a new language area or market and in which form? The decision to let knowledge elements travel or not travel highly depends on the limitation...... and the purpose of the text in a new context as well as on predefined parameters for text travel. For texts used in marketing and in technology, the question is whether culture-bound knowledge representation should be domesticated or kept as foreign elements, or should be mirrored or moulded—or should not travel...... at all! When should semantic and pragmatic elements in a text be replaced and by which other elements? The empirical basis of our work is marketing and technical texts in English, which travel into the Latvian and Danish markets, respectively....

  2. Social representations of climate change

    International Nuclear Information System (INIS)

    BOY, D.

    2013-01-01

    Each year since 2000, the French 'ADEME' (Agency for Environment and Energy Management) conducts a survey on the social representations of greenhouse effect and global warming. This survey is administered by telephone to a representative sample of the French population. The information gathered in the database can answer a series of basic questions concerning public perception in this area. What do the concepts of 'greenhouse effect' and 'global warming' mean for the public? To what extent do people think there is a consensus among scientists to explain these phenomena? Is responsibility for human action clearly established? What kind of solutions, based on public regulation or private initiative can help to remedy this situation? Finally, what were the major changes in public opinion over this 12 years period? (author)

  3. Sparse Representations of Hyperspectral Images

    KAUST Repository

    Swanson, Robin J.

    2015-01-01

    Hyperspectral image data has long been an important tool for many areas of sci- ence. The addition of spectral data yields significant improvements in areas such as object and image classification, chemical and mineral composition detection, and astronomy. Traditional capture methods for hyperspectral data often require each wavelength to be captured individually, or by sacrificing spatial resolution. Recently there have been significant improvements in snapshot hyperspectral captures using, in particular, compressed sensing methods. As we move to a compressed sensing image formation model the need for strong image priors to shape our reconstruction, as well as sparse basis become more important. Here we compare several several methods for representing hyperspectral images including learned three dimensional dictionaries, sparse convolutional coding, and decomposable nonlocal tensor dictionaries. Addi- tionally, we further explore their parameter space to identify which parameters provide the most faithful and sparse representations.

  4. Sparse Representations of Hyperspectral Images

    KAUST Repository

    Swanson, Robin J.

    2015-11-23

    Hyperspectral image data has long been an important tool for many areas of sci- ence. The addition of spectral data yields significant improvements in areas such as object and image classification, chemical and mineral composition detection, and astronomy. Traditional capture methods for hyperspectral data often require each wavelength to be captured individually, or by sacrificing spatial resolution. Recently there have been significant improvements in snapshot hyperspectral captures using, in particular, compressed sensing methods. As we move to a compressed sensing image formation model the need for strong image priors to shape our reconstruction, as well as sparse basis become more important. Here we compare several several methods for representing hyperspectral images including learned three dimensional dictionaries, sparse convolutional coding, and decomposable nonlocal tensor dictionaries. Addi- tionally, we further explore their parameter space to identify which parameters provide the most faithful and sparse representations.

  5. Representations of affine Hecke algebras

    CERN Document Server

    Xi, Nanhua

    1994-01-01

    Kazhdan and Lusztig classified the simple modules of an affine Hecke algebra Hq (q E C*) provided that q is not a root of 1 (Invent. Math. 1987). Ginzburg had some very interesting work on affine Hecke algebras. Combining these results simple Hq-modules can be classified provided that the order of q is not too small. These Lecture Notes of N. Xi show that the classification of simple Hq-modules is essentially different from general cases when q is a root of 1 of certain orders. In addition the based rings of affine Weyl groups are shown to be of interest in understanding irreducible representations of affine Hecke algebras. Basic knowledge of abstract algebra is enough to read one third of the book. Some knowledge of K-theory, algebraic group, and Kazhdan-Lusztig cell of Cexeter group is useful for the rest

  6. Standardization of beam line representations

    International Nuclear Information System (INIS)

    Carey, David C.

    1998-01-01

    Standardization of beam line representations means that a single set of data can be used in many situations to represent a beam line. This set of data should be the same no matter what the program to be run or the calculation to be made. We have concerned ourselves with three types of standardization: (1) The same set of data should be usable by different programs. (2) The inclusion of other items in the data, such as calculations to be done, units to be used, or preliminary specifications, should be in a notation similar to the lattice specification. (3) A single set of data should be used to represent a given beam line, no matter what is being modified or calculated. The specifics of what is to be modified or calculated can be edited into the data as part of the calculation. These three requirements all have aspects not previously discussed in a public forum. Implementations into TRANSPORT will be discussed

  7. Standardization of beam line representations

    International Nuclear Information System (INIS)

    Carey, David C.

    1999-01-01

    Standardization of beam line representations means that a single set of data can be used in many situations to represent a beam line. This set of data should be the same no matter what the program to be run or the calculation to be made. We have concerned ourselves with three types of standardization: (1) The same set of data should be usable by different programs. (2) The inclusion of other items in the data, such as calculations to be done, units to be used, or preliminary specifications, should be in a notation similar to the lattice specification. (3) A single set of data should be used to represent a given beam line, no matter what is being modified or calculated. The specifics of what is to be modified or calculated can be edited into the data as part of the calculation. These three requirements all have aspects not previously discussed in a public forum. Implementations into TRANSPORT will be discussed

  8. Style representation in design grammars

    DEFF Research Database (Denmark)

    Ahmad, Sumbul; Chase, Scott Curland

    2012-01-01

    The concept of style is relevant for both the analysis and synthesis of designs. New styles are often formed by the adaptation of previous ones based on changes in design criteria and context. A formal characterization of style is given by shape grammars, which describe the compositional rules...... underlying a set of designs. Stylistic change can be modelled by grammar transformations, which allow the transformation of the structure and vocabulary of a grammar that is used to describe a particular style. In order for grammars to be useful beyond a single application, they should have the capability...... to be transformed according to changing design style needs. Issues of formalizing stylistic change necessitate a lucid and formal definition of style in the design language generated by a grammar. Furthermore, a significant aspect of the definition of style is the representation of aesthetic qualities attributed...

  9. Representation theory of lattice current algebras

    International Nuclear Information System (INIS)

    Alekseev, A.Yu.; Eidgenoessische Technische Hochschule, Zurich; Faddeev, L.D.; Froehlich, L.D.; Schomerus, V.; Kyoto Univ.

    1996-04-01

    Lattice current algebras were introduced as a regularization of the left-and right moving degrees of freedom in the WZNW model. They provide examples of lattice theories with a local quantum symmetry U q (G). Their representation theory is studied in detail. In particular, we construct all irreducible representations along with a lattice analogue of the fusion product for representations of the lattice current algebra. It is shown that for an arbitrary number of lattice sites, the representation categories of the lattice current algebras agree with their continuum counterparts. (orig.)

  10. Local normality properties of some infrared representations

    International Nuclear Information System (INIS)

    Doplicher, S.; Spera, M.

    1983-01-01

    We consider the positive energy representations of the algebra of quasilocal observables for the free massless Majorana field described in preceding papers. We show that by an appropriate choice of the (partially) occupied one particle modes we can find irreducible, type IIsub(infinite) or IIIsub(lambda) representations in this class which are unitarily equivalent to the vacuum representation when restricted to any forward light cone and disjoint from it when restricted to any backward light cone, or conversely. We give an elementary explicit proof of local normality of each representation in the above class. (orig.)

  11. Distorted representation in visual tourism research

    DEFF Research Database (Denmark)

    Jensen, Martin Trandberg

    2016-01-01

    how photographic materialities, performativities and sensations contribute to new tourism knowledges. While highlighting the potential of distorted representation, the paper posits a cautionary note in regards to the influential role of academic journals in determining the qualities of visual data....... The paper exemplifies distorted representation through three impressionistic tales derived from ethnographic research on the European rail travel phenomenon: interrail.......Tourism research has recently been informed by non-representational theories to highlight the socio-material, embodied and heterogeneous composition of tourist experiences. These advances have contributed to further reflexivity and called for novel ways to animate representations...

  12. The Past Is Present: Representations of Parents, Friends, and Romantic Partners Predict Subsequent Romantic Representations.

    Science.gov (United States)

    Furman, Wyndol; Collibee, Charlene

    2018-01-01

    This study examined how representations of parent-child relationships, friendships, and past romantic relationships are related to subsequent romantic representations. Two-hundred 10th graders (100 female; M age  = 15.87 years) from diverse neighborhoods in a Western U.S. city were administered questionnaires and were interviewed to assess avoidant and anxious representations of their relationships with parents, friends, and romantic partners. Participants then completed similar questionnaires and interviews about their romantic representations six more times over the next 7.5 years. Growth curve analyses revealed that representations of relationships with parents, friends, and romantic partners each uniquely predicted subsequent romantic representations across development. Consistent with attachment and behavioral systems theory, representations of romantic relationships are revised by representations and experiences in other relationships. © 2016 The Authors. Child Development © 2016 Society for Research in Child Development, Inc.

  13. LGBT Representations on Facebook : Representations of the Self and the Content

    OpenAIRE

    Chu, Yawen

    2017-01-01

    The topic of LGBT rights has been increasingly discussed and debated over recent years. More and more scholars show their interests in the field of LGBT representations in media. However, not many studies involved LGBT representations in social media. This paper explores LGBT representations on Facebook by analysing posts on an open page and in a private group, including both representations of the self as the identity of sexual minorities, content that is displayed on Facebook and the simila...

  14. Improving Representational Competence with Concrete Models

    Science.gov (United States)

    Stieff, Mike; Scopelitis, Stephanie; Lira, Matthew E.; DeSutter, Dane

    2016-01-01

    Representational competence is a primary contributor to student learning in science, technology, engineering, and math (STEM) disciplines and an optimal target for instruction at all educational levels. We describe the design and implementation of a learning activity that uses concrete models to improve students' representational competence and…

  15. Numerical Magnitude Representations Influence Arithmetic Learning

    Science.gov (United States)

    Booth, Julie L.; Siegler, Robert S.

    2008-01-01

    This study examined whether the quality of first graders' (mean age = 7.2 years) numerical magnitude representations is correlated with, predictive of, and causally related to their arithmetic learning. The children's pretest numerical magnitude representations were found to be correlated with their pretest arithmetic knowledge and to be…

  16. Representations of the Magnitudes of Fractions

    Science.gov (United States)

    Schneider, Michael; Siegler, Robert S.

    2010-01-01

    We tested whether adults can use integrated, analog, magnitude representations to compare the values of fractions. The only previous study on this question concluded that even college students cannot form such representations and instead compare fraction magnitudes by representing numerators and denominators as separate whole numbers. However,…

  17. Drawings as Representations of Children's Conceptions

    Science.gov (United States)

    Ehrlen, Karin

    2009-01-01

    Drawings are often used to obtain an idea of children's conceptions. Doing so takes for granted an unambiguous relation between conceptions and their representations in drawings. This study was undertaken to gain knowledge of the relation between children's conceptions and their representation of these conceptions in drawings. A theory of…

  18. Dynamic representations on the interactive whiteboard

    NARCIS (Netherlands)

    van der Meij, Hans; van der Meij, Jan; de Vries, Erica; Scheiter, Katharina

    2012-01-01

    In this study we assessed whether presenting dynamic representations on an IWB would lead to better learning gains compared to presenting static representations. Participants were 7-8 year old primary school children learning about views (N = 151) and the water cycle (N = 182). The results showed

  19. An Axiomatic Representation of System Dynamics

    CERN Document Server

    Baianu, I

    2004-01-01

    An axiomatic representation of system dynamics is introduced in terms of categories, functors, organismal supercategories, limits and colimits of diagrams. Specific examples are considered in Complex Systems Biology, such as ribosome biogenesis and Hormonal Control in human subjects. "Fuzzy" Relational Structures are also proposed for flexible representations of biological system dynamics and organization.

  20. Connectivity in the regular polytope representation

    NARCIS (Netherlands)

    Thompson, R.J.; Van Oosterom, P.J.M.

    2009-01-01

    In order to be able to draw inferences about real world phenomena from a representation expressed in a digital computer, it is essential that the representation should have a rigorously correct algebraic structure. It is also desirable that the underlying algebra be familiar, and provide a close

  1. A Distributional Representation Model For Collaborative Filtering

    OpenAIRE

    Junlin, Zhang; Heng, Cai; Tongwen, Huang; Huiping, Xue

    2015-01-01

    In this paper, we propose a very concise deep learning approach for collaborative filtering that jointly models distributional representation for users and items. The proposed framework obtains better performance when compared against current state-of-art algorithms and that made the distributional representation model a promising direction for further research in the collaborative filtering.

  2. Freeform surface descriptions. Part I: Mathematical representations

    Science.gov (United States)

    Broemel, Anika; Lippmann, Uwe; Gross, Herbert

    2017-10-01

    Optical systems can benefit strongly from freeform surfaces; however, the choice of the right surface representation is not trivial and many aspects must be considered. In this work, we discuss the general approach classical globally defined representations, as well as the basic mathematics and properties of the most commonly used descriptions and present a new description developed by us for describing freeform surfaces.

  3. Bridge: Intelligent Tutoring with Intermediate Representations

    Science.gov (United States)

    1988-05-01

    Research and Development Center and Psychology Department University of Pittsburgh Pittsburgh, PA. 15260 The Artificial Intelligence and Psychology...problem never introduces more than one unfamiliar plan. Inteligent Tutoring With Intermediate Representations - Bonar and Cunniigbam 4 You must have a... Inteligent Tutoring With ntermediate Representations - Bonar and Cunningham 7 The requirements are specified at four differcnt levels, corresponding to

  4. Phase space representations for spin23

    International Nuclear Information System (INIS)

    Polubarinov, I.V.

    1991-01-01

    General properties of spin matrices and density ones are considered for any spin s. For spin 2 3 phase space representations are constructed. Representations, similar to the Bell one, for the correlator of projections of two spins 2 3 in the singlet state are found. Quantum analogs of the Bell inequality are obtained. 14 refs

  5. Geometric Representations for Discrete Fourier Transforms

    Science.gov (United States)

    Cambell, C. W.

    1986-01-01

    Simple geometric representations show symmetry and periodicity of discrete Fourier transforms (DFT's). Help in visualizing requirements for storing and manipulating transform value in computations. Representations useful in any number of dimensions, but particularly in one-, two-, and three-dimensional cases often encountered in practice.

  6. Klein Topological Field Theories from Group Representations

    Directory of Open Access Journals (Sweden)

    Sergey A. Loktev

    2011-07-01

    Full Text Available We show that any complex (respectively real representation of finite group naturally generates a open-closed (respectively Klein topological field theory over complex numbers. We relate the 1-point correlator for the projective plane in this theory with the Frobenius-Schur indicator on the representation. We relate any complex simple Klein TFT to a real division ring.

  7. Minimal representations and Freudenthal triple systems

    International Nuclear Information System (INIS)

    Olive, D.

    2004-01-01

    Unitary representations of noncompact Lie groups have long been sought in physics. The first nice concrete construction was found by Dirac in connection with the anti-de Sitter group. Some subsequent generalizations will be described, in particular the minimal representation thought to be relevant to realising duality in supergravity superstring theories. A relation to Freudenthal triple systems will be described. (author)

  8. Parts, Cavities, and Object Representation in Infancy

    Science.gov (United States)

    Hayden, Angela; Bhatt, Ramesh S.; Kangas, Ashley; Zieber, Nicole

    2011-01-01

    Part representation is not only critical to object perception but also plays a key role in a number of basic visual cognition functions, such as figure-ground segregation, allocation of attention, and memory for shapes. Yet, virtually nothing is known about the development of part representation. If parts are fundamental components of object shape…

  9. Constitutionalising the Right Legal Representation at CCMA ...

    African Journals Online (AJOL)

    Recently, the issue of legal representation at internal disciplinary hearings and CCMA arbitrations has been a fervent topic of labour law discourse in South Africa. While the courts have consistently accepted the common law principle that there is no absolute right to legal representation at tribunals other than courts of law, ...

  10. Student Teachers' Knowledge about Chemical Representations

    Science.gov (United States)

    Taskin, Vahide; Bernholt, Sascha; Parchmann, Ilka

    2017-01-01

    Chemical representations serve as a communication tool not only in exchanges between scientists but also in chemistry lessons. The goals of the present study were to measure the extent of student teachers' knowledge about chemical representations, focusing on chemical formulae and structures in particular, and to explore which factors related to…

  11. Algebraic and analytic methods in representation theory

    CERN Document Server

    Schlichtkrull, Henrik

    1996-01-01

    This book is a compilation of several works from well-recognized figures in the field of Representation Theory. The presentation of the topic is unique in offering several different points of view, which should makethe book very useful to students and experts alike.Presents several different points of view on key topics in representation theory, from internationally known experts in the field

  12. ON REGRESSION REPRESENTATIONS OF STOCHASTIC-PROCESSES

    NARCIS (Netherlands)

    RUSCHENDORF, L; DEVALK, [No Value

    We construct a.s. nonlinear regression representations of general stochastic processes (X(n))n is-an-element-of N. As a consequence we obtain in particular special regression representations of Markov chains and of certain m-dependent sequences. For m-dependent sequences we obtain a constructive

  13. Exploration of solids based on representation systems

    Directory of Open Access Journals (Sweden)

    Publio Suárez Sotomonte

    2011-01-01

    Full Text Available This article refers to some of the findings of a research project implemented as a teaching strategy to generate environments for the learning of platonic and archimedean solids, with a group of eighth grade students. This strategy was based on the meaningful learning approach and on the use of representation systems using the ontosemiotic approach in mathematical education, as a framework for the construction of mathematical concepts. This geometry teaching strategy adopts the stages of exploration, representation-modeling, formal construction and study of applications. It uses concrete, physical and tangible materials for origami, die making, and structures for the construction of threedimensional solids considered external tangible solid representation systems, as well as computer based educational tools to design dynamic geometry environments as intangible external representation systems.These strategies support both the imagination and internal systems of representation, fundamental to the comprehension of geometry concepts.

  14. Operator representation for effective realistic interactions

    Energy Technology Data Exchange (ETDEWEB)

    Weber, Dennis; Feldmeier, Hans; Neff, Thomas [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, Darmstadt (Germany)

    2013-07-01

    We present a method to derive an operator representation from the partial wave matrix elements of effective realistic nucleon-nucleon potentials. This method allows to employ modern effective interactions, which are mostly given in matrix element representation, also in nuclear many-body methods requiring explicitly the operator representation, for example ''Fermionic Molecular Dynamics'' (FMD). We present results for the operator representation of effective interactions obtained from the Argonne V18 potential with the Uenitary Correlation Operator Method'' (UCOM) and the ''Similarity Renormalization Group'' (SRG). Moreover, the operator representation allows a better insight in the nonlocal structure of the potential: While the UCOM transformed potential only shows a quadratic momentum dependence, the momentum dependence of SRG transformed potentials is beyond such a simple polynomial form.

  15. ABJM Wilson loops in arbitrary representations

    Energy Technology Data Exchange (ETDEWEB)

    Hatsuda, Yasuyuki [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Theory Group; Tokyo Institute of Technology (Japan). Dept. of Physics; Honda, Masazumi [High Energy Accelerator Research Organization (KEK), Tsukuba, Ibaraki (Japan); Moriyama, Sanefumi [Nagoya Univ. (Japan). Kobayashi Maskawa Inst. and Graduate School of Mathematics; Okuyama, Kazumi [Shinshu Univ., Matsumoto, Nagano (Japan). Dept. of Physics

    2013-06-15

    We study vacuum expectation values (VEVs) of circular half BPS Wilson loops in arbitrary representations in ABJM theory. We find that those in hook representations are reduced to elementary integrations thanks to the Fermi gas formalism, which are accessible from the numerical studies similar to the partition function in the previous studies. For non-hook representations, we show that the VEVs in the grand canonical formalism can be exactly expressed as determinants of those in the hook representations. Using these facts, we can study the instanton effects of the VEVs in various representations. Our results are consistent with the worldsheet instanton effects studied from the topological string and a prescription to include the membrane instanton effects by shifting the chemical potential, which has been successful for the partition function.

  16. ABJM Wilson loops in arbitrary representations

    International Nuclear Information System (INIS)

    Hatsuda, Yasuyuki; Moriyama, Sanefumi; Okuyama, Kazumi

    2013-06-01

    We study vacuum expectation values (VEVs) of circular half BPS Wilson loops in arbitrary representations in ABJM theory. We find that those in hook representations are reduced to elementary integrations thanks to the Fermi gas formalism, which are accessible from the numerical studies similar to the partition function in the previous studies. For non-hook representations, we show that the VEVs in the grand canonical formalism can be exactly expressed as determinants of those in the hook representations. Using these facts, we can study the instanton effects of the VEVs in various representations. Our results are consistent with the worldsheet instanton effects studied from the topological string and a prescription to include the membrane instanton effects by shifting the chemical potential, which has been successful for the partition function.

  17. Locally analytic vectors in representations of locally

    CERN Document Server

    Emerton, Matthew J

    2017-01-01

    The goal of this memoir is to provide the foundations for the locally analytic representation theory that is required in three of the author's other papers on this topic. In the course of writing those papers the author found it useful to adopt a particular point of view on locally analytic representation theory: namely, regarding a locally analytic representation as being the inductive limit of its subspaces of analytic vectors (of various "radii of analyticity"). The author uses the analysis of these subspaces as one of the basic tools in his study of such representations. Thus in this memoir he presents a development of locally analytic representation theory built around this point of view. The author has made a deliberate effort to keep the exposition reasonably self-contained and hopes that this will be of some benefit to the reader.

  18. When data representation compromise data security

    DEFF Research Database (Denmark)

    Simonsen, Eivind Ortind; Dahl, Mads Ronald

    WHEN DATA REPRESENTATION COMPROMISE DATA SECURITY The workflow of transforming data into informative representations makes extensive usage of computers and software. Scientists have a conventional tradition for producing publications that include tables and graphs as data representations....... These representations can be used for multiple purposes such as publications in journals, teaching and conference material. But when created, stored and distributed in a digital form there is a risk of compromising data security. Data beyond the once used specifically to create the representation can be included...... on the internet over many years? A new legislation proposed in 2012 by the European Commission on protection of personal data will be implemented from 2015. The new law will impose sanction options ranging from a warning to a fine up to 100.000.000 EUR. We argue that this new law will lead to especially...

  19. Multi-representation based on scientific investigation for enhancing students’ representation skills

    Science.gov (United States)

    Siswanto, J.; Susantini, E.; Jatmiko, B.

    2018-03-01

    This research aims to implementation learning physics with multi-representation based on the scientific investigation for enhancing students’ representation skills, especially on the magnetic field subject. The research design is one group pretest-posttest. This research was conducted in the department of mathematics education, Universitas PGRI Semarang, with the sample is students of class 2F who take basic physics courses. The data were obtained by representation skills test and documentation of multi-representation worksheet. The Results show gain analysis value of .64 which means some medium improvements. The result of t-test (α = .05) is shows p-value = .001. This learning significantly improves students representation skills.

  20. Mental Representations in Art Discourse

    Directory of Open Access Journals (Sweden)

    Katja Sudec

    2014-03-01

    Full Text Available The paper starts by examining the content included in the museum environment, where I write about the type of relations that emerge in a museum or artistic setting. This is followed by an observation of a social act (socialising and a chapter on the use of food in an artistic venue. At the end, I address art education via the format that I developed at the 6th Berlin Biennale. This is followed by an overview of the cognitive model of the fort-da game based on Freud’s theory via two discourse models. Here, I address discourse on art works in the form of a lecture or reading, where the art space is fictitiously present, and then move on to discuss discourse on art works in real, “present” art space. This is followed by a section on actions (Handlungen in German and methods supporting the fort-da model. The last part of the article examines the issue of “mental representations”, defining and explaining the function of mental representations with regard to the target audience of the blind and visually impaired.

  1. Chemical thermodynamic representations of and

    International Nuclear Information System (INIS)

    Besmann, T.M.; Lindemer, T.B.

    1985-01-01

    All available oxygen potential-temperature-composition data for the calcium fluorite-structure sup(**) phase were retrieved from the literature and utilized in the development of a binary solid solution representation of the phase. The data and phase relations are found to be best described by a solution of [Pusub(4/3)O 2 ] and [PuO 2 ] with a temperature dependent interaction energy. The fluorite-structure is assumed to be represented by a combination of the binaries and , and thus treated as a solution of [Pusub(4/3)O 2 ], [PuO 2 ], [UO 2 ], and either [U 2 Osub(4.5)] or [U 3 O 7 ]. The resulting equations well reproduce the large amount of oxygen potential-temperature-composition data for the mixed oxide system, all of which were also retrieved from the literature. These models are the first that appear to display the appropriate oxygen potential-temperature-composition and phase relation behavior over the entire range of existence for the phases. (orig.)

  2. Quantum-classical dynamics of scattering processes in adiabatic and diabatic representations

    International Nuclear Information System (INIS)

    Puzari, Panchanan; Sarkar, Biplab; Adhikari, Satrajit

    2004-01-01

    We demonstrate the workability of a TDDVR based [J. Chem. Phys. 118, 5302 (2003)], novel quantum-classical approach, for simulating scattering processes on a quasi-Jahn-Teller model [J. Chem. Phys. 105, 9141 (1996)] surface. The formulation introduces a set of DVR grid points defined by the Hermite part of the basis set in each dimension and allows the movement of grid points around the central trajectory. With enough trajectories (grid points), the method converges to the exact quantum formulation whereas with only one grid point, we recover the conventional molecular dynamics approach. The time-dependent Schroedinger equation and classical equations of motion are solved self-consistently and electronic transitions are allowed anywhere in the configuration space among any number of coupled states. Quantum-classical calculations are performed on diabatic surfaces (two and three) to reveal the effects of symmetry on inelastic and reactive state-to-state transition probabilities, along with calculations on an adiabatic surface with ordinary Born-Oppenheimer approximation. Excellent agreement between TDDVR and DVR results is obtained in both the representations

  3. The representations of Lie groups and geometric quantizations

    International Nuclear Information System (INIS)

    Zhao Qiang

    1998-01-01

    In this paper we discuss the relation between representations of Lie groups and geometric quantizations. A series of representations of Lie groups are constructed by geometric quantization of coadjoint orbits. Particularly, all representations of compact Lie groups, holomorphic discrete series of representations and spherical representations of reductive Lie groups are constructed by geometric quantizations of elliptic and hyperbolic coadjoint orbits. (orig.)

  4. Frame representations of quantum mechanics and the necessity of negativity in quasi-probability representations

    International Nuclear Information System (INIS)

    Ferrie, Christopher; Emerson, Joseph

    2008-01-01

    Several finite-dimensional quasi-probability representations of quantum states have been proposed to study various problems in quantum information theory and quantum foundations. These representations are often defined only on restricted dimensions and their physical significance in contexts such as drawing quantum-classical comparisons is limited by the non-uniqueness of the particular representation. Here we show how the mathematical theory of frames provides a unified formalism which accommodates all known quasi-probability representations of finite-dimensional quantum systems. Moreover, we show that any quasi-probability representation is equivalent to a frame representation and then prove that any such representation of quantum mechanics must exhibit either negativity or a deformed probability calculus. (fast track communication)

  5. Spatially variant morphological restoration and skeleton representation.

    Science.gov (United States)

    Bouaynaya, Nidhal; Charif-Chefchaouni, Mohammed; Schonfeld, Dan

    2006-11-01

    The theory of spatially variant (SV) mathematical morphology is used to extend and analyze two important image processing applications: morphological image restoration and skeleton representation of binary images. For morphological image restoration, we propose the SV alternating sequential filters and SV median filters. We establish the relation of SV median filters to the basic SV morphological operators (i.e., SV erosions and SV dilations). For skeleton representation, we present a general framework for the SV morphological skeleton representation of binary images. We study the properties of the SV morphological skeleton representation and derive conditions for its invertibility. We also develop an algorithm for the implementation of the SV morphological skeleton representation of binary images. The latter algorithm is based on the optimal construction of the SV structuring element mapping designed to minimize the cardinality of the SV morphological skeleton representation. Experimental results show the dramatic improvement in the performance of the SV morphological restoration and SV morphological skeleton representation algorithms in comparison to their translation-invariant counterparts.

  6. The abstract representations in speech processing.

    Science.gov (United States)

    Cutler, Anne

    2008-11-01

    Speech processing by human listeners derives meaning from acoustic input via intermediate steps involving abstract representations of what has been heard. Recent results from several lines of research are here brought together to shed light on the nature and role of these representations. In spoken-word recognition, representations of phonological form and of conceptual content are dissociable. This follows from the independence of patterns of priming for a word's form and its meaning. The nature of the phonological-form representations is determined not only by acoustic-phonetic input but also by other sources of information, including metalinguistic knowledge. This follows from evidence that listeners can store two forms as different without showing any evidence of being able to detect the difference in question when they listen to speech. The lexical representations are in turn separate from prelexical representations, which are also abstract in nature. This follows from evidence that perceptual learning about speaker-specific phoneme realization, induced on the basis of a few words, generalizes across the whole lexicon to inform the recognition of all words containing the same phoneme. The efficiency of human speech processing has its basis in the rapid execution of operations over abstract representations.

  7. Interactions between visual working memory representations.

    Science.gov (United States)

    Bae, Gi-Yeul; Luck, Steven J

    2017-11-01

    We investigated whether the representations of different objects are maintained independently in working memory or interact with each other. Observers were shown two sequentially presented orientations and required to reproduce each orientation after a delay. The sequential presentation minimized perceptual interactions so that we could isolate interactions between memory representations per se. We found that similar orientations were repelled from each other whereas dissimilar orientations were attracted to each other. In addition, when one of the items was given greater attentional priority by means of a cue, the representation of the high-priority item was not influenced very much by the orientation of the low-priority item, but the representation of the low-priority item was strongly influenced by the orientation of the high-priority item. This indicates that attention modulates the interactions between working memory representations. In addition, errors in the reported orientations of the two objects were positively correlated under some conditions, suggesting that representations of distinct objects may become grouped together in memory. Together, these results demonstrate that working-memory representations are not independent but instead interact with each other in a manner that depends on attentional priority.

  8. General regression and representation model for classification.

    Directory of Open Access Journals (Sweden)

    Jianjun Qian

    Full Text Available Recently, the regularized coding-based classification methods (e.g. SRC and CRC show a great potential for pattern classification. However, most existing coding methods assume that the representation residuals are uncorrelated. In real-world applications, this assumption does not hold. In this paper, we take account of the correlations of the representation residuals and develop a general regression and representation model (GRR for classification. GRR not only has advantages of CRC, but also takes full use of the prior information (e.g. the correlations between representation residuals and representation coefficients and the specific information (weight matrix of image pixels to enhance the classification performance. GRR uses the generalized Tikhonov regularization and K Nearest Neighbors to learn the prior information from the training data. Meanwhile, the specific information is obtained by using an iterative algorithm to update the feature (or image pixel weights of the test sample. With the proposed model as a platform, we design two classifiers: basic general regression and representation classifier (B-GRR and robust general regression and representation classifier (R-GRR. The experimental results demonstrate the performance advantages of proposed methods over state-of-the-art algorithms.

  9. Artistic Representation with Pulsed Holography

    International Nuclear Information System (INIS)

    Ishii, S

    2013-01-01

    This thesis describes artistic representation through pulsed holography. One of the prevalent practical problems in making holograms is object movement. Any movement of the object or film, including movement caused by acoustic vibration, has the same fatal results. One way of reducing the chance of movement is by ensuring that the exposure is very quick; using a pulsed laser can fulfill this objective. The attractiveness of using pulsed laser is based on the variety of materials or objects that can be recorded (e.g., liquid material or instantaneous scene of a moving object). One of the most interesting points about pulsed holograms is that some reconstructed images present us with completely different views of the real world. For example, the holographic image of liquid material does not appear fluid; it looks like a piece of hard glass that would produce a sharp sound upon tapping. In everyday life, we are unfamiliar with such an instantaneous scene. On the other hand, soft-textured materials such as a feather or wool differ from liquids when observed through holography. Using a pulsed hologram, we can sense the soft touch of the object or material with the help of realistic three-dimensional (3-D) images. The images allow us to realize the sense of touch in a way that resembles touching real objects. I had the opportunity to use a pulsed ruby laser soon after I started to work in the field of holography in 1979. Since then, I have made pulsed holograms of activities, including pouring water, breaking eggs, blowing soap bubbles, and scattering feathers and popcorn. I have also created holographic art with materials and objects, such as silk fiber, fabric, balloons, glass, flowers, and even the human body. Whenever I create art, I like to present the spectator with a new experience in perception. Therefore, I would like to introduce my experimental artwork through those pulsed holograms.

  10. Artificial limb representation in amputees.

    Science.gov (United States)

    van den Heiligenberg, Fiona M Z; Orlov, Tanya; Macdonald, Scott N; Duff, Eugene P; Henderson Slater, David; Beckmann, Christian F; Johansen-Berg, Heidi; Culham, Jody C; Makin, Tamar R

    2018-05-01

    The human brain contains multiple hand-selective areas, in both the sensorimotor and visual systems. Could our brain repurpose neural resources, originally developed for supporting hand function, to represent and control artificial limbs? We studied individuals with congenital or acquired hand-loss (hereafter one-handers) using functional MRI. We show that the more one-handers use an artificial limb (prosthesis) in their everyday life, the stronger visual hand-selective areas in the lateral occipitotemporal cortex respond to prosthesis images. This was found even when one-handers were presented with images of active prostheses that share the functionality of the hand but not necessarily its visual features (e.g. a 'hook' prosthesis). Further, we show that daily prosthesis usage determines large-scale inter-network communication across hand-selective areas. This was demonstrated by increased resting state functional connectivity between visual and sensorimotor hand-selective areas, proportional to the intensiveness of everyday prosthesis usage. Further analysis revealed a 3-fold coupling between prosthesis activity, visuomotor connectivity and usage, suggesting a possible role for the motor system in shaping use-dependent representation in visual hand-selective areas, and/or vice versa. Moreover, able-bodied control participants who routinely observe prosthesis usage (albeit less intensively than the prosthesis users) showed significantly weaker associations between degree of prosthesis observation and visual cortex activity or connectivity. Together, our findings suggest that altered daily motor behaviour facilitates prosthesis-related visual processing and shapes communication across hand-selective areas. This neurophysiological substrate for prosthesis embodiment may inspire rehabilitation approaches to improve usage of existing substitutionary devices and aid implementation of future assistive and augmentative technologies.

  11. Understanding as Integration of Heterogeneous Representations

    Science.gov (United States)

    Martínez, Sergio F.

    2014-03-01

    The search for understanding is a major aim of science. Traditionally, understanding has been undervalued in the philosophy of science because of its psychological underpinnings; nowadays, however, it is widely recognized that epistemology cannot be divorced from psychology as sharp as traditional epistemology required. This eliminates the main obstacle to give scientific understanding due attention in philosophy of science. My aim in this paper is to describe an account of scientific understanding as an emergent feature of our mastering of different (causal) explanatory frameworks that takes place through the mastering of scientific practices. Different practices lead to different kinds of representations. Such representations are often heterogeneous. The integration of such representations constitute understanding.

  12. [Social and cultural representations in epilepsy awareness].

    Science.gov (United States)

    Arborio, Sophie

    2015-01-01

    Representations relating to epilepsy have evolved over the centuries, but the manifestations of epilepsy awaken archaic images linked to death, violence and disgust. Indeed, the generalised epileptic seizure symbolises a rupture with the surrounding environment, "informs it", through the loss of social codes which it causes. The social and cultural context, as well as medical knowledge, influences the representations of the disease. As a result, popular knowledge is founded on the social and cultural representations of a given era, in a given society. Copyright © 2015 Elsevier Masson SAS. All rights reserved.

  13. Shared Representations and the Translation Process

    DEFF Research Database (Denmark)

    Schaeffer, Moritz; Carl, Michael

    2015-01-01

    The purpose of the present chapter is to investigate automated processing during translation. We provide evidence from a translation priming study which suggests that translation involves activation of shared lexico-semantic and syntactical representations, i.e., the activation of features of both...... source and target language items which share one single cognitive representation. We argue that activation of shared representations facilitates automated processing. The chapter revises the literal translation hypothesis and the monitor model (Ivir 1981; Toury 1995; Tirkkonen-Condit 2005), and re...

  14. Shared Representations and the Translation Process

    DEFF Research Database (Denmark)

    Schaeffer, Moritz; Carl, Michael

    2013-01-01

    The purpose of the present paper is to investigate automated processing during translation. We provide evidence from a translation priming study which suggests that translation involves activation of shared lexico-semantic and syntactical representations, i.e., the activation of features of both...... source and target language items which share one single cognitive representation. We argue that activation of shared representations facilitates automated processing. The paper revises the literal translation hypothesis and the monitor model (Ivir 1981; Toury 1995; Tirkkonen-Condit 2005), and re...

  15. Representations of Multiple-Valued Logic Functions

    CERN Document Server

    Stankovic, Radomir S

    2012-01-01

    Compared to binary switching functions, multiple-valued functions offer more compact representations of the information content of signals modeled by logic functions and, therefore, their use fits very well in the general settings of data compression attempts and approaches. The first task in dealing with such signals is to provide mathematical methods for their representation in a way that will make their application in practice feasible.Representation of Multiple-Valued Logic Functions is aimed at providing an accessible introduction to these mathematical techniques that are necessary for ap

  16. Action representation: crosstalk between semantics and pragmatics.

    Science.gov (United States)

    Prinz, Wolfgang

    2014-03-01

    Marc Jeannerod pioneered a representational approach to movement and action. In his approach, motor representations provide both, declarative knowledge about action and procedural knowledge for action (action semantics and action pragmatics, respectively). Recent evidence from language comprehension and action simulation supports the claim that action pragmatics and action semantics draw on common representational resources, thus challenging the traditional divide between declarative and procedural action knowledge. To account for these observations, three kinds of theoretical frameworks are discussed: (i) semantics is grounded in pragmatics, (ii) pragmatics is anchored in semantics, and (iii) pragmatics is part and parcel of semantics. © 2013 Elsevier Ltd. All rights reserved.

  17. Death representation of caregivers in hospice.

    Science.gov (United States)

    Andruccioli, Jessica; Russo, Maria Maffia; Bruschi, Angela; Pedrabissi, Luigi; Sarti, Donatella; Monterubbianesi, Maria Cristina; Rossi, Sabina; Rocconi, Sabina; Raffaeli, William

    2012-11-01

    In this study, we investigated caregiver's death representation in hospice. The results presented here are a further analysis of the data collected in our previous study, concerning the evaluation of the caregiver in hospice. The data analysis of 24 caregivers of patients hospitalized in Rimini Hospice (Italy) underlined that caregivers avoiding death representation of the patient admitted to hospice had fewer protective factors (52.3%) and more risk factors (47.7%) than caregivers nonavoiding (66.5% and 33.5%, respectively). Caregivers avoiding death representation, moreover, experienced a greater distress (58%) than those nonavoiding (42%).

  18. Majority members' feelings about political representation of muslim immigrants

    NARCIS (Netherlands)

    Verkuyten, Maykel; Hindriks, Paul; Coenders, Marcel

    2016-01-01

    In three survey experimental studies among national samples of the native Dutch, we examined feelings towards Muslim immigrants' political party representation. The strategy of disengagement (reject political representation) was evaluated most positively, followed by the descriptive representation

  19. Clinical implications of self-representations

    Indian Academy of Sciences (India)

    2016-01-15

    Jan 15, 2016 ... self has become an important focus in cognitive neuroscience in ... However, this 'motivational' evolutionary psychology approach to etiology is somewhat circular .... dependent development of self-representations aptly:.

  20. Discrimination and the aim of proportional representation

    DEFF Research Database (Denmark)

    Lippert-Rasmussen, Kasper

    2008-01-01

    Many organizations, companies, and so on are committed to certain representational aims as regards the composition of their workforce. One motivation for such aims is the assumption that numerical underrepresentation of groups manifests discrimination against them. In this article, I articulate...... representational aims in a way that best captures this rationale. My main claim is that the achievement of such representational aims is reducible to the elimination of the effects of wrongful discrimination on individuals and that this very important concern is, in principle, compatible with the representation...... of discrimination against numerically overrepresented groups, or overlook the innocently different ambitions of some numerically underrepresented groups. In relation to the latter point, I appeal to the fact that many luck egalitarians think justice should be ambition sensitive (but endowment insensitive). Also...

  1. The ARES High-level Intermediate Representation

    Energy Technology Data Exchange (ETDEWEB)

    Moss, Nicholas David [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-03-03

    The LLVM intermediate representation (IR) lacks semantic constructs for depicting common high-performance operations such as parallel and concurrent execution, communication and synchronization. Currently, representing such semantics in LLVM requires either extending the intermediate form (a signi cant undertaking) or the use of ad hoc indirect means such as encoding them as intrinsics and/or the use of metadata constructs. In this paper we discuss a work in progress to explore the design and implementation of a new compilation stage and associated high-level intermediate form that is placed between the abstract syntax tree and when it is lowered to LLVM's IR. This highlevel representation is a superset of LLVM IR and supports the direct representation of these common parallel computing constructs along with the infrastructure for supporting analysis and transformation passes on this representation.

  2. Knot invariants and higher representation theory

    CERN Document Server

    Webster, Ben

    2018-01-01

    The author constructs knot invariants categorifying the quantum knot variants for all representations of quantum groups. He shows that these invariants coincide with previous invariants defined by Khovanov for \\mathfrak{sl}_2 and \\mathfrak{sl}_3 and by Mazorchuk-Stroppel and Sussan for \\mathfrak{sl}_n. The author's technique is to study 2-representations of 2-quantum groups (in the sense of Rouquier and Khovanov-Lauda) categorifying tensor products of irreducible representations. These are the representation categories of certain finite dimensional algebras with an explicit diagrammatic presentation, generalizing the cyclotomic quotient of the KLR algebra. When the Lie algebra under consideration is \\mathfrak{sl}_n, the author shows that these categories agree with certain subcategories of parabolic category \\mathcal{O} for \\mathfrak{gl}_k.

  3. Mental Representations Formed From Educational Website Formats

    Energy Technology Data Exchange (ETDEWEB)

    Elizabeth T. Cady; Kimberly R. Raddatz; Tuan Q. Tran; Bernardo de la Garza; Peter D. Elgin

    2006-10-01

    The increasing popularity of web-based distance education places high demand on distance educators to format web pages to facilitate learning. However, limited guidelines exist regarding appropriate writing styles for web-based distance education. This study investigated the effect of four different writing styles on reader’s mental representation of hypertext. Participants studied hypertext written in one of four web-writing styles (e.g., concise, scannable, objective, and combined) and were then administered a cued association task intended to measure their mental representations of the hypertext. It is hypothesized that the scannable and combined styles will bias readers to scan rather than elaborately read, which may result in less dense mental representations (as identified through Pathfinder analysis) relative to the objective and concise writing styles. Further, the use of more descriptors in the objective writing style will lead to better integration of ideas and more dense mental representations than the concise writing style.

  4. Sexing code subversion, theory and representation

    CERN Document Server

    Herbst, Claudia

    2008-01-01

    Critically investigating the gender of programming in popular culture, Sexing Code proposes that the de facto representation of technical ability serves to perpetuate the age-old association of the male with intellect and reason, while identifying the fem

  5. EL GRECO'S REPRESENTATION OF MYSTICAL ECSTASY

    African Journals Online (AJOL)

    Decorous gesture” is expressed by figures ..... the waters from St John, and the simultaneous epiphany of the Godhead”. (Tanner:1972:1). El Greco painted two versions of the Baptism scene. By including angels in his Baptism representations, ...

  6. Complex Visual Data Analysis, Uncertainty, and Representation

    National Research Council Canada - National Science Library

    Schunn, Christian D; Saner, Lelyn D; Kirschenbaum, Susan K; Trafton, J. G; Littleton, Eliza B

    2007-01-01

    ... (weather forecasting, submarine target motion analysis, and fMRI data analysis). Internal spatial representations are coded from spontaneous gestures made during cued-recall summaries of problem solving activities...

  7. The Mental Representations Underlying Naval Operations

    National Research Council Canada - National Science Library

    Boudreau, Ginette

    2001-01-01

    The objective of this study is to review relevant theories and research pertaining to the fundamental mental representations that are common to humans in general and, in particular, to naval operations...

  8. Anharmonic potential in the oscillator representation

    International Nuclear Information System (INIS)

    Dineykhan, M.; Efimov, G.V.

    1994-01-01

    In the non relativistic and relativized Schroedinger equation the Wick ordering method called the oscillator representation is proposed to calculate the energy spectrum for a wide class of potentials allowing the existence of a bound state. The oscillator representation method gives a unique regular way to describe and calculate the energy levels of ground as well as orbital and radial excitation states for a wide class of potentials. The results of the zeroth approximation oscillator representation are in good agreement with the exact values for the anharmonic potentials. The oscillator representation method was applied to the relativized Schroedinger equation too. The perturbation series converges fairly fast, i.e., the highest perturbation corrections over the interaction Hamiltonian are small enough. 29 refs.; 4 tabs. (author)

  9. Asymmetrical Representation of Gender in Amharic1

    African Journals Online (AJOL)

    Administrator

    in its grammar. Gender representation in this language is asymmetrical heavily ..... In dictionaries where. Amharic appears either as the target or the source language, verbs are entered ...... The Dialects of Amharic Revisited. Semitica et.

  10. Representations for Supporting Students' Context Awareness

    DEFF Research Database (Denmark)

    Demetriadis, Stavros N.; Papadopoulos, Pantelis M.

    2005-01-01

    The context of the specific situation where knowledge is applied affects significantly the problem solving process by forcing people to negotiate and reconsider the priorities of their mental representations and problem solving operators, in relation to this process. In this work we argue...... that students’ context awareness can significantly be enhanced by the use of appropriate external representations which guide them to activate context inducing cognitive processes. By embedding such representations in a case based learning environment we expect to guide students’ processing of the rich...... in contextual information material, in a way that improves both their context awareness and metacontextual competence. After presenting a context model, we discuss the design of such representations based on this model and explain why we expect that their use in a learning situation would enhance context...

  11. How initial representations shape coupled learning processes

    DEFF Research Database (Denmark)

    Puranam, Phanish; Swamy, M.

    2016-01-01

    Coupled learning processes, in which specialists from different domains learn how to make interdependent choices among alternatives, are common in organizations. We explore the role played by initial representations held by the learners in coupled learning processes using a formal agent-based model....... We find that initial representations have important consequences for the success of the coupled learning process, particularly when communication is constrained and individual rates of learning are high. Under these conditions, initial representations that generate incorrect beliefs can outperform...... one that does not discriminate among alternatives, or even a mix of correct and incorrect representations among the learners. We draw implications for the design of coupled learning processes in organizations. © 2016 INFORMS....

  12. Violence against women: adolescents’ social representations

    Directory of Open Access Journals (Sweden)

    Ana Márcia de Almeida Rezende

    2018-02-01

    Full Text Available Violence against women in affectionate intimate relationships is a serious problem that causes damages to its victims. In the social imaginary there are ways of thinking and representations that tend to trivialize this type of violence, considering it a natural practice. In this sense, this article brings a study that aimed to know the social representations elaborated by adolescents on violence against women in affectionate relationships. Data were collected through a semi-structured interview conducted with 22 adolescents, and analyzed through the content analysis technique (BARDIN, 2011. The results revealed that the adolescents represent violence against women objectified in an everyday phenomenon, which happens even in their families. They have also elaborated social representations anchored in patriarchy, in which men use violence as means to dominate partners. It was observed the need for preventive work that would make adolescents aware of patriarchal ideologies present in the society, helping them to construct social representations based on respect and gender equity.

  13. Social representations: a theoretical approach in health

    Directory of Open Access Journals (Sweden)

    Isaiane Santos Bittencourt

    2011-03-01

    Full Text Available Objective: To present the theory of social representations, placing its epistemology and knowing the basic concepts of its approach as a structural unit of knowledge for health studies. Justification: The use of this theory comes from the need to understand social eventsunder the lens of the meanings constructed by the community. Data Synthesis: This was a descriptive study of literature review, which used as a source of data collection the classical authors of social representations supported by articles from electronic search at Virtual Health Library (VHL. The definition and discussion of collected data enabled to introduce two themes, versed on the history and epistemology of representations and on the structuralapproach of representations in health studies. Conclusion: This review allowed highlight the importance of locating the objects of study with regard to contextual issues of individual and collective histories, valuing the plurality of relations, to come closer to reality that is represented by the subjects.

  14. Distinguishing Representations as Origin and Representations as Input: Roles for Individual Cells

    Directory of Open Access Journals (Sweden)

    Jonathan C.W. Edwards

    2016-09-01

    Full Text Available It is widely perceived that there is a problem in giving a naturalistic account of mental representation that deals adequately with meaning, interpretation or significance (semantic content. It is suggested here that this problem may arise partly from the conflation of two vernacular senses of representation: representation-as-origin and representation-as-input. The flash of a neon sign may in one sense represent a popular drink, but to function as representation it must provide an input to a ‘consumer’ in the street. The arguments presented draw on two principles – the neuron doctrine and the need for a venue for ‘presentation’ or ‘reception’ of a representation at a specified site, consistent with the locality principle. It is also argued that domains of representation cannot be defined by signal traffic, since they can be expected to include ‘null’ elements based on non-firing cells. In this analysis, mental representations-as-origin are distributed patterns of cell firing. Each firing cell is given semantic value in its own right - some form of atomic propositional significance – since different axonal branches may contribute to integration with different populations of signals at different downstream sites. Representations-as-input are patterns of local co-arrival of signals in the form of synaptic potentials in dendrites. Meaning then draws on the relationships between active and null inputs, forming ‘scenarios’ comprising a molecular combination of ‘premises’ from which a new output with atomic propositional significance is generated. In both types of representation, meaning, interpretation or significance pivots on events in an individual cell. (This analysis only applies to ‘occurrent’ representations based on current neural activity. The concept of representations-as-input emphasises the need for a ‘consumer’ of a representation and the dependence of meaning on the co-relationships involved in an

  15. A Representation Theorem for Guilt Aversion

    OpenAIRE

    Jensen, Martin Kaae; Kozlovskaya, Maria

    2016-01-01

    Guilt aversion has been shown to play an important role in economic decision-making. In this paper, we take an axiomatic approach to guilt by deducing a utility representation from a list of easily interpretable assumptions on an agent's preferences. It turns out that our logarithmic representation can mitigate the problem of multiplicity of equilibria to which psychological games are prone. We apply the model in three well-known games and show that its predictions are consistent with experim...

  16. Covariant representations of massless Fermi fields

    International Nuclear Information System (INIS)

    Borek, R.

    1983-01-01

    The author shows in the framework of algebraic quantum field theory that representations of the quasi-local algebra of a free, massless spinor field exist which fulfil two axioms of von Neumann. Furthermore, the current algebra of a charged, massless fermion is considered. Finally, representations with the spectral condition of a charged, massless fermion and the quasi-local algebra of a free, massless Majorana particle are constructed. (HSI) [de

  17. On the coordinate representation of NLO BFKL

    International Nuclear Information System (INIS)

    Fadin, V.S.; Fiore, R.; Papa, A.

    2007-01-01

    The 'non-Abelian' part of the quark contribution to the BFKL kernel in the next-to-leading order (NLO) is found in the coordinate representation by direct transfer of the contribution from the momentum representation where it was calculated before. The results obtained are used for the examination of conformal properties of the NLO BFKL kernel and of the relation between the BFKL and color dipole approaches

  18. Converting boundary representation solid models to half-space representation models for Monte Carlo analysis

    International Nuclear Information System (INIS)

    Davis, J. E.; Eddy, M. J.; Sutton, T. M.; Altomari, T. J.

    2007-01-01

    Solid modeling computer software systems provide for the design of three-dimensional solid models used in the design and analysis of physical components. The current state-of-the-art in solid modeling representation uses a boundary representation format in which geometry and topology are used to form three-dimensional boundaries of the solid. The geometry representation used in these systems is cubic B-spline curves and surfaces - a network of cubic B-spline functions in three-dimensional Cartesian coordinate space. Many Monte Carlo codes, however, use a geometry representation in which geometry units are specified by intersections and unions of half-spaces. This paper describes an algorithm for converting from a boundary representation to a half-space representation. (authors)

  19. Volta-Based Cells Materials Chemical Multiple Representation to Improve Ability of Student Representation

    Science.gov (United States)

    Helsy, I.; Maryamah; Farida, I.; Ramdhani, M. A.

    2017-09-01

    This study aimed to describe the application of teaching materials, analyze the increase in the ability of students to connect the three levels of representation and student responses after application of multiple representations based teaching materials chemistry. The method used quasi one-group pretest-posttest design to 71 students. The results showed the application of teaching materials carried 88% with very good category. A significant increase ability to connect the three levels of representation of students after the application of multiple representations based teaching materials chemistry with t-value > t-crit (11.402 > 1.991). Recapitulation N-gain pretest and posttest showed relatively similar for all groups is 0.6 criterion being achievement. Students gave a positive response to the application of multiple representations based teaching materials chemistry. Students agree teaching materials used in teaching chemistry (88%), and agrees teaching materials to provide convenience in connecting the three levels of representation (95%).

  20. L-functions and the oscillator representation

    CERN Document Server

    Rallis, Stephen

    1987-01-01

    These notes are concerned with showing the relation between L-functions of classical groups (*F1 in particular) and *F2 functions arising from the oscillator representation of the dual reductive pair *F1 *F3 O(Q). The problem of measuring the nonvanishing of a *F2 correspondence by computing the Petersson inner product of a *F2 lift from *F1 to O(Q) is considered. This product can be expressed as the special value of an L-function (associated to the standard representation of the L-group of *F1) times a finite number of local Euler factors (measuring whether a given local representation occurs in a given oscillator representation). The key ideas used in proving this are (i) new Rankin integral representations of standard L-functions, (ii) see-saw dual reductive pairs and (iii) Siegel-Weil formula. The book addresses readers who specialize in the theory of automorphic forms and L-functions and the representation theory of Lie groups. N

  1. Mental Representation and Motor Imagery Training

    Directory of Open Access Journals (Sweden)

    Thomas eSchack

    2014-05-01

    Full Text Available Research in sports, dance and rehabilitation has shown that Basic Action Concepts (BACs are fundamental building blocks of mental action representations. BACs are based on chunked body postures related to common functions for realizing action goals. In this paper, we outline issues in research methodology and an experimental method, SDA-M (structural dimensional analysis of mental representation, to assess action-relevant representational structures that reflect the organization of BACs. The SDA-M reveals a strong relationship between cognitive representation and performance if complex actions are performed. We show how the SDA-M can improve motor imagery training and how it contributes to our understanding of coaching processes. The SDA-M capitalizes on the objective measurement of individual mental movement representations before training and the integration of these results into the motor imagery training. Such motor imagery training based on mental representations has been applied successfully in professional sports such as golf, volleyball, gymnastics, windsurfing, and recently in the rehabilitation of patients who have suffered a stroke.

  2. Exploring the Structure of Spatial Representations

    Science.gov (United States)

    Madl, Tamas; Franklin, Stan; Chen, Ke; Trappl, Robert; Montaldi, Daniela

    2016-01-01

    It has been suggested that the map-like representations that support human spatial memory are fragmented into sub-maps with local reference frames, rather than being unitary and global. However, the principles underlying the structure of these ‘cognitive maps’ are not well understood. We propose that the structure of the representations of navigation space arises from clustering within individual psychological spaces, i.e. from a process that groups together objects that are close in these spaces. Building on the ideas of representational geometry and similarity-based representations in cognitive science, we formulate methods for learning dissimilarity functions (metrics) characterizing participants’ psychological spaces. We show that these learned metrics, together with a probabilistic model of clustering based on the Bayesian cognition paradigm, allow prediction of participants’ cognitive map structures in advance. Apart from insights into spatial representation learning in human cognition, these methods could facilitate novel computational tools capable of using human-like spatial concepts. We also compare several features influencing spatial memory structure, including spatial distance, visual similarity and functional similarity, and report strong correlations between these dimensions and the grouping probability in participants’ spatial representations, providing further support for clustering in spatial memory. PMID:27347681

  3. The semantic representation of prejudice and stereotypes.

    Science.gov (United States)

    Bhatia, Sudeep

    2017-07-01

    We use a theory of semantic representation to study prejudice and stereotyping. Particularly, we consider large datasets of newspaper articles published in the United States, and apply latent semantic analysis (LSA), a prominent model of human semantic memory, to these datasets to learn representations for common male and female, White, African American, and Latino names. LSA performs a singular value decomposition on word distribution statistics in order to recover word vector representations, and we find that our recovered representations display the types of biases observed in human participants using tasks such as the implicit association test. Importantly, these biases are strongest for vector representations with moderate dimensionality, and weaken or disappear for representations with very high or very low dimensionality. Moderate dimensional LSA models are also the best at learning race, ethnicity, and gender-based categories, suggesting that social category knowledge, acquired through dimensionality reduction on word distribution statistics, can facilitate prejudiced and stereotyped associations. Copyright © 2017 Elsevier B.V. All rights reserved.

  4. Two-Dimensional Theory of Scientific Representation

    Directory of Open Access Journals (Sweden)

    A Yaghmaie

    2013-03-01

    Full Text Available Scientific representation is an interesting topic for philosophers of science, many of whom have recently explored it from different points of view. There are currently two competing approaches to the issue: cognitive and non-cognitive, and each of them claims its own merits over the other. This article tries to provide a hybrid theory of scientific representation, called Two-Dimensional Theory of Scientific Representation, which has the merits of the two accounts and is free of their shortcomings. To do this, we will argue that although scientific representation needs to use the notion of intentionality, such a notion is defined and realized in a simply structural form contrary to what cognitive approach says about intentionality. After a short introduction, the second part of the paper is devoted to introducing theories of scientific representation briefly. In the third part, the structural accounts of representation will be criticized. The next step is to introduce the two-dimensional theory which involves two key components: fixing and structural fitness. It will be argued that fitness is an objective and non-intentional relation, while fixing is intentional.

  5. Uniformly bounded representations of the Lorentz groups

    International Nuclear Information System (INIS)

    Brega, A.O.

    1982-01-01

    For the Lorentz group G = SO/sub e/(n + 1, 1)(ngreater than or equal to 2) the author constructs a family of uniformly bounded representations by means of analytically continuing a certain normalization of the unitary principal series. The method the author uses relies on an analysis of various operators under a Mellin transform and extends earlier work of E.N. Wilson. In a series of papers Kunze and Stein initiated the theory of uniformly bounded representations of semisimple Lie groups; the starting point is the unitary principal series T(sigma,s) obtained in a certain subgroup M of G and a purely imaginary number s. From there Kunze and Stein constructed families of representations R(sigma,s) depending analytically on a parameter s in a domain D of C containing the imaginary axis which are unitarily equilvalent to T(sigma,s) for s contained in the set of imaginary numbers and whose operator norms are uniformly bounded for each s in D. In the case of the Lorentz groups SO/sub e/(n + 1, 1)(ngreater than or equal to2) and the trivial representation 1 of M, E.N. Wilson obtained such a family R(1,s) for the domain D = [s contained in the set of C: absolute value Re(s) Vertical Bar2]. For this domain D and for any representation sigma of M the author provides a family R(sigma,s) of uniformly bounded representations analytically continuing T(sigma,s), thereby generalizing Wilson's work. The author has also investigated certain symmetry properties of the representations R(sigma,s) under the action of the Weyl group. The trivial representation is Weyl group invariant and the family R(1,s) obtained by Wilson satisfies R(1,s) = R(1,-s) reflecting this. Obtained was the analogous result R(sigma,s) = R(sigma,-s) for some well known representations sigma that are Weyl group invariant. This involves the explicit computation of certain constants arising in the Fourier transforms of intertwining operators

  6. Integral Representations of the Catalan Numbers and Their Applications

    Directory of Open Access Journals (Sweden)

    Feng Qi

    2017-08-01

    Full Text Available In the paper, the authors survey integral representations of the Catalan numbers and the Catalan–Qi function, discuss equivalent relations between these integral representations, supply alternative and new proofs of several integral representations, collect applications of some integral representations, and present sums of several power series whose coefficients involve the Catalan numbers.

  7. Off-shell representations of maximally-extended supersymmetry

    International Nuclear Information System (INIS)

    Cox, P.H.

    1985-01-01

    A general theorem on the necessity of off-shell central charges in representations of maximally-extended supersymmetry (number of spinor charges - 4 x largest spin) is presented. A procedure for building larger and higher-N representations is also explored; a (noninteracting) N=8, maximum spin 2, off-shell representation is achieved. Difficulties in adding interactions for this representation are discussed

  8. Realization and elimination in rational representations of behaviors

    NARCIS (Netherlands)

    Gottimukkala, Sasanka V.; Trentelman, Hendrikus; Fiaz, Shaik

    This article deals with the relationship between rational representations of linear differential systems and their state representations. In particular we study the relationship between rational representations on the one hand, and output nulling and driving variable representations on the other. In

  9. Action simulation: time course and representational mechanisms

    Science.gov (United States)

    Springer, Anne; Parkinson, Jim; Prinz, Wolfgang

    2013-01-01

    The notion of action simulation refers to the ability to re-enact foreign actions (i.e., actions observed in other individuals). Simulating others' actions implies a mirroring of their activities, based on one's own sensorimotor competencies. Here, we discuss theoretical and experimental approaches to action simulation and the study of its representational underpinnings. One focus of our discussion is on the timing of internal simulation and its relation to the timing of external action, and a paradigm that requires participants to predict the future course of actions that are temporarily occluded from view. We address transitions between perceptual mechanisms (referring to action representation before and after occlusion) and simulation mechanisms (referring to action representation during occlusion). Findings suggest that action simulation runs in real-time; acting on newly created action representations rather than relying on continuous visual extrapolations. A further focus of our discussion pertains to the functional characteristics of the mechanisms involved in predicting other people's actions. We propose that two processes are engaged, dynamic updating and static matching, which may draw on both semantic and motor information. In a concluding section, we discuss these findings in the context of broader theoretical issues related to action and event representation, arguing that a detailed functional analysis of action simulation in cognitive, neural, and computational terms may help to further advance our understanding of action cognition and motor control. PMID:23847563

  10. Social representation of the kinesiotherapist profession

    Directory of Open Access Journals (Sweden)

    Beatrice ABALAŞE

    2017-03-01

    Full Text Available The scientific approach is focused on identifying the social representation of the profession of physical therapist referring to mental images of social reality to a group consensus meeting. The goal of research identifies social representation of the profession of physical therapist, on the premise that students of the Faculty of Physical Education and Sport have made a social representation of the profession of physical therapist in accordance with the description of the occupation of COR. Working method was based on the questionnaire. Interpretation of results, the first two items of the questionnaire was done through word association technique, developed by P. Verges (1 and an alternative method for determining the structure and organization of elements representation proposed by. C. Havârneanu (2. Qualitative analysis reveals that students’ specialization Physical Therapy and Special Motricity believes that a therapist uses therapy as a strategy to work, and it must be applied professionally. Respondents considered, as shown in the data collected, that this profession is subject to skills, education, cognitive baggage, all sending to knowledge, experience and passion. The core refers to the complex representation obtained thanks cognitive process by which individuals or groups in familiar transforms abstract and it integrates knowledge of their system.

  11. Public Library Representations and Internet Appropriations

    Directory of Open Access Journals (Sweden)

    Paula Sequeiros

    2013-11-01

    Full Text Available May the changes in the representations of the public library be propitiated by readers' appropriations of the Internet? To answer this question, a theoretically-driven and empirically-based research was developed in a public library in Portugal, combining the analysis of documents uses, the ethnography of space and Internet use, of social relations developed while reading, with the analysis of representations of the public library. No clear-cut association emerged between social-demographics or user profiles, and representations, in general. No disruptive Internet "impact" was found: Internet use may contribute to reinforce traditional representations of the library, while it may also update and democratise other representations. If the library and the Internet are represented as synonymous, the former does not make sense without the latter; but an Internet widespread and intensive use conflicts with the image of an institution dedicated to high-brow culture. Changes in uses of the public library are, instead, clearly associated with new types of readers, which in their turn reflect changes in urban social composition. URN: http://nbn-resolving.de/urn:nbn:de:0114-fqs1401141

  12. Diatomic molecule vibrational potentials: Accuracy of representations

    International Nuclear Information System (INIS)

    Engelke, R.

    1978-01-01

    A method is presented for increasing the radius of convergence of certain representations of diatomic molecule vibrational potentials. The method relies on using knowledge of the analytic structure of such potentials to the maximum when attempting to approximate them. The known singular point (due to the centrifugal and/or Coulomb potentials) at zero internuclear separation should be included in its exact form in an approximate representation. The efficacy of this idea is tested [using Peek's ''exact'' numerical Born-Oppenheimer potential for the (1ssigma/sub g/) 2 Σ + /sub g/ state of H + 2 as a test problem] when the representational form is the series of (1) Dunham, (2) Simons, Parr, and Finlan, (3) Thakkar, and (4) Ogilvie-Tipping, and also (5) when the form is a [2, 2] or a [3, 3] Pade approximant. Significant improvements in accuracy are obtained in some of these cases, particularly on the inner wall of the potential. A comparison of the effectiveness of the five methods is made both with and without the origin behavior being included exactly. This is useful in itself as no comprehensive accuracy comparison of the standard representations seems to have appeared in the literature. The Ogilvie-Tipping series, corrected at the origin for singular behavior, is the best representation presently available for states analogous to the (1ssigma/sub g/) 2 Σ + /sub g/ state of H + 2

  13. Representational momentum in memory for pitch.

    Science.gov (United States)

    Freyd, J J; Kelly, M H; DeKay, M L

    1990-11-01

    When a visual pattern is displayed at successively different orientations such that a rotation or translation is implied, an observer's memory for the final position is displaced forward. This phenomenon of representational momentum shares some similarities with physical momentum. For instance, the amount of memory shift is proportional to the implied velocity of the inducing display; representational momentum is specifically proportional to the final, not the average, velocity; representational momentum follows a continuous stopping function for the first 250 ms or so of the retention interval. In a previous paper (Kelly & Freyd, 1987) we demonstrated a forward memory asymmetry using implied changes in pitch, for subjects without formal musical training. In the current paper we replicate our earlier finding and show that the forward memory asymmetry occurs for subjects with formal musical training as well (Experiment 1). We then show the structural similarity between representational momentum in memory for pitch with previous reports of parametric effects using visual stimuli. We report a velocity effect for auditory momentum (Experiment 2), we demonstrate specifically that the velocity effect depends on the implied acceleration (Experiment 3), and we show that the stopping function for auditory momentum is qualitatively the same as that for visual momentum (Experiment 4). We consider the implications of these results for theories of mental representation.

  14. In defense of abstract conceptual representations.

    Science.gov (United States)

    Binder, Jeffrey R

    2016-08-01

    An extensive program of research in the past 2 decades has focused on the role of modal sensory, motor, and affective brain systems in storing and retrieving concept knowledge. This focus has led in some circles to an underestimation of the need for more abstract, supramodal conceptual representations in semantic cognition. Evidence for supramodal processing comes from neuroimaging work documenting a large, well-defined cortical network that responds to meaningful stimuli regardless of modal content. The nodes in this network correspond to high-level "convergence zones" that receive broadly crossmodal input and presumably process crossmodal conjunctions. It is proposed that highly conjunctive representations are needed for several critical functions, including capturing conceptual similarity structure, enabling thematic associative relationships independent of conceptual similarity, and providing efficient "chunking" of concept representations for a range of higher order tasks that require concepts to be configured as situations. These hypothesized functions account for a wide range of neuroimaging results showing modulation of the supramodal convergence zone network by associative strength, lexicality, familiarity, imageability, frequency, and semantic compositionality. The evidence supports a hierarchical model of knowledge representation in which modal systems provide a mechanism for concept acquisition and serve to ground individual concepts in external reality, whereas broadly conjunctive, supramodal representations play an equally important role in concept association and situation knowledge.

  15. Usage of semantic representations in recognition memory.

    Science.gov (United States)

    Nishiyama, Ryoji; Hirano, Tetsuji; Ukita, Jun

    2017-11-01

    Meanings of words facilitate false acceptance as well as correct rejection of lures in recognition memory tests, depending on the experimental context. This suggests that semantic representations are both directly and indirectly (i.e., mediated by perceptual representations) used in remembering. Studies using memory conjunction errors (MCEs) paradigms, in which the lures consist of component parts of studied words, have reported semantic facilitation of rejection of the lures. However, attending to components of the lures could potentially cause this. Therefore, we investigated whether semantic overlap of lures facilitates MCEs using Japanese Kanji words in which a whole-word image is more concerned in reading. Experiments demonstrated semantic facilitation of MCEs in a delayed recognition test (Experiment 1), and in immediate recognition tests in which participants were prevented from using phonological or orthographic representations (Experiment 2), and the salient effect on individuals with high semantic memory capacities (Experiment 3). Additionally, analysis of the receiver operating characteristic suggested that this effect is attributed to familiarity-based memory judgement and phantom recollection. These findings indicate that semantic representations can be directly used in remembering, even when perceptual representations of studied words are available.

  16. Coherent State Projection Operator Representation of Symplectic Transformations as a Loyal Representation of Symplectic Group

    Science.gov (United States)

    Fan, Hong-Yi; Chen, Jun-Hua

    2002-08-01

    We find that the coherent state projection operator representation of symplectic transformation constitutes a loyal group representation of symplectic group. The result of successively applying squeezing operators on number state can be easily derived. The project supported by National Natural Science Foundation of China under Grant No. 10575057 and the President Foundation of the Chinese Academy of Sciences

  17. Representational Classroom Practices that Contribute to Students' Conceptual and Representational Understanding of Chemical Bonding

    Science.gov (United States)

    Hilton, Annette; Nichols, Kim

    2011-11-01

    Understanding bonding is fundamental to success in chemistry. A number of alternative conceptions related to chemical bonding have been reported in the literature. Research suggests that many alternative conceptions held by chemistry students result from previous teaching; if teachers are explicit in the use of representations and explain their content-specific forms and functions, this might be avoided. The development of an understanding of and ability to use multiple representations is crucial to students' understanding of chemical bonding. This paper draws on data from a larger study involving two Year 11 chemistry classes (n = 27, n = 22). It explores the contribution of explicit instruction about multiple representations to students' understanding and representation of chemical bonding. The instructional strategies were documented using audio-recordings and the teacher-researcher's reflection journal. Pre-test-post-test comparisons showed an improvement in conceptual understanding and representational competence. Analysis of the students' texts provided further evidence of the students' ability to use multiple representations to explain macroscopic phenomena on the molecular level. The findings suggest that explicit instruction about representational form and function contributes to the enhancement of representational competence and conceptual understanding of bonding in chemistry. However, the scaffolding strategies employed by the teacher play an important role in the learning process. This research has implications for professional development enhancing teachers' approaches to these aspects of instruction around chemical bonding.

  18. Young Children's Representations of Groups of Objects: The Relationship between Abstraction and Representation.

    Science.gov (United States)

    Kato, Yasuhiko; Kamii, Constance; Ozaki, Kyoko; Nagahiro, Mariko

    2002-01-01

    Interviews 60 Japanese children between the ages of 3 and 7 years to investigate the relationship between levels of abstraction and representation. Indicates that abstraction and representation are closely related. Implies that educators need to focus more on the mental relationships children make because the meaning children can give to…

  19. On the equivalence of GPD representations

    International Nuclear Information System (INIS)

    Müller, Dieter; Semenov-Tian-Shansky, Kirill

    2016-01-01

    Phenomenological representations of generalized parton distributions (GPDs) implementing the non-trivial field theoretical requirements are employed in the present day strategies for extracting of hadron structure information encoded in GPDs from the observables of hard exclusive reactions. Showing out the equivalence of various GPD representations can help to get more insight into GPD properties and allow to build up flexible GPD models capable of satisfactory description of the whole set of available experimental data. Below we review the mathematical aspects of establishing equivalence between the the double partial wave expansion of GPDs in the conformal partial waves and in the t-channel SO(3) partial waves and the double distribution representation of GPDs

  20. Narcissism and relational representations among psychiatric outpatients.

    Science.gov (United States)

    Kealy, David; Ogrodniczuk, John S; Joyce, Anthony S; Steinberg, Paul I; Piper, William E

    2015-06-01

    Pathological narcissism is associated with maladaptive interpersonal behavior, although less is known regarding the internal relational representations of narcissistic patients. The authors examined the relationship between pathological narcissism and two constructs that reflect internal representations of relational patterns: quality of object relations and attachment style. Patients attending a psychiatric day treatment program (N = 218) completed measures of narcissism, general psychiatric distress, and attachment style in terms of attachment avoidance and anxiety. A semistructured interview was used to assess quality of object relations. Multiple regression analysis was conducted, controlling for general psychiatric distress. Pathological narcissism was associated with anxious attachment, but not with avoidant attachment. Narcissism was also associated with lower levels of quality of object relations. The implications of these results are discussed in terms of internal representations of self-other relations.

  1. Materials Driven Architectural Design and Representation

    DEFF Research Database (Denmark)

    Kruse Aagaard, Anders

    2015-01-01

    This paper aims to outline a framework for a deeper connection between experimentally obtained material knowledge and architectural design. While materials and architecture in the process of realisation are tightly connected, architectural design and representation are often distanced from...... another role in relation to architectural production. It is, in this paper, the intention to point at material research as an active initiator in explorative approaches to architectural design methods and architectural representation. This paper will point at the inclusion of tangible and experimental...... material research in the early phases of architectural design and to that of the architectural set of tools and representation. The paper will through use of existing research and the author’s own material research and practice suggest a way of using a combination of digital drawing, digital fabrication...

  2. Transformations and representations supporting spatial perspective taking

    Science.gov (United States)

    Yu, Alfred B.; Zacks, Jeffrey M.

    2018-01-01

    Spatial perspective taking is the ability to reason about spatial relations relative to another’s viewpoint. Here, we propose a mechanistic hypothesis that relates mental representations of one’s viewpoint to the transformations used for spatial perspective taking. We test this hypothesis using a novel behavioral paradigm that assays patterns of response time and variation in those patterns across people. The results support the hypothesis that people maintain a schematic representation of the space around their body, update that representation to take another’s perspective, and thereby to reason about the space around their body. This is a powerful computational mechanism that can support imitation, coordination of behavior, and observational learning. PMID:29545731

  3. A course in finite group representation theory

    CERN Document Server

    Webb, Peter

    2016-01-01

    This graduate-level text provides a thorough grounding in the representation theory of finite groups over fields and rings. The book provides a balanced and comprehensive account of the subject, detailing the methods needed to analyze representations that arise in many areas of mathematics. Key topics include the construction and use of character tables, the role of induction and restriction, projective and simple modules for group algebras, indecomposable representations, Brauer characters, and block theory. This classroom-tested text provides motivation through a large number of worked examples, with exercises at the end of each chapter that test the reader's knowledge, provide further examples and practice, and include results not proven in the text. Prerequisites include a graduate course in abstract algebra, and familiarity with the properties of groups, rings, field extensions, and linear algebra.

  4. Spatiotemporal representation of cardiac vectorcardiogram (VCG signals

    Directory of Open Access Journals (Sweden)

    Yang Hui

    2012-03-01

    Full Text Available Abstract Background Vectorcardiogram (VCG signals monitor both spatial and temporal cardiac electrical activities along three orthogonal planes of the body. However, the absence of spatiotemporal resolution in conventional VCG representations is a major impediment for medical interpretation and clinical usage of VCG. This is especially so because time-domain features of 12-lead ECG, instead of both spatial and temporal characteristics of VCG, are widely used for the automatic assessment of cardiac pathological patterns. Materials and methods We present a novel representation approach that captures critical spatiotemporal heart dynamics by displaying the real time motion of VCG cardiac vectors in a 3D space. Such a dynamic display can also be realized with only one lead ECG signal (e.g., ambulatory ECG through an alternative lag-reconstructed ECG representation from nonlinear dynamics principles. Furthermore, the trajectories are color coded with additional dynamical properties of space-time VCG signals, e.g., the curvature, speed, octant and phase angles to enhance the information visibility. Results In this investigation, spatiotemporal VCG signal representation is used to characterize various spatiotemporal pathological patterns for healthy control (HC, myocardial infarction (MI, atrial fibrillation (AF and bundle branch block (BBB. The proposed color coding scheme revealed that the spatial locations of the peak of T waves are in the Octant 6 for the majority (i.e., 74 out of 80 of healthy recordings in the PhysioNet PTB database. In contrast, the peak of T waves from 31.79% (117/368 of MI subjects are found to remain in Octant 6 and the rest (68.21% spread over all other octants. The spatiotemporal VCG signal representation is shown to capture the same important heart characteristics as the 12-lead ECG plots and more. Conclusions Spatiotemporal VCG signal representation is shown to facilitate the characterization of space-time cardiac

  5. Context Representation and Fusion: Advancements and Opportunities

    Directory of Open Access Journals (Sweden)

    Asad Masood Khattak

    2014-05-01

    Full Text Available The acceptance and usability of context-aware systems have given them the edge of wide use in various domains and has also attracted the attention of researchers in the area of context-aware computing. Making user context information available to such systems is the center of attention. However, there is very little emphasis given to the process of context representation and context fusion which are integral parts of context-aware systems. Context representation and fusion facilitate in recognizing the dependency/relationship of one data source on another to extract a better understanding of user context. The problem is more critical when data is emerging from heterogeneous sources of diverse nature like sensors, user profiles, and social interactions and also at different timestamps. Both the processes of context representation and fusion are followed in one way or another; however, they are not discussed explicitly for the realization of context-aware systems. In other words most of the context-aware systems underestimate the importance context representation and fusion. This research has explicitly focused on the importance of both the processes of context representation and fusion and has streamlined their existence in the overall architecture of context-aware systems’ design and development. Various applications of context representation and fusion in context-aware systems are also highlighted in this research. A detailed review on both the processes is provided in this research with their applications. Future research directions (challenges are also highlighted which needs proper attention for the purpose of achieving the goal of realizing context-aware systems.

  6. Paired structures and bipolar knowledge representation

    DEFF Research Database (Denmark)

    Montero, Javier; Bustince, Humberto; Franco, Camilo

    In this strictly positional paper we propose a general approach to bipolar knowledge representation, where the meaning of concepts can be modelled by examining their decomposition into opposite and neutral categories. In particular, it is the semantic relationship between the opposite categories...... and at the same time the type of neutrality rising in between opposites. Based on this first level of bipolar knowledge representation, paired structures in fact offer the means to characterize a specific bipolar valuation scale depending on the meaning of the concept that has to be verified. In this sense...

  7. An introduction to group representation theory

    CERN Document Server

    Keown, R D M

    1975-01-01

    In this book, we study theoretical and practical aspects of computing methods for mathematical modelling of nonlinear systems. A number of computing techniques are considered, such as methods of operator approximation with any given accuracy; operator interpolation techniques including a non-Lagrange interpolation; methods of system representation subject to constraints associated with concepts of causality, memory and stationarity; methods of system representation with an accuracy that is the best within a given class of models; methods of covariance matrix estimation;methods for low-rank mat

  8. Schroedinger representation in quantum field theory

    International Nuclear Information System (INIS)

    Luescher, M.

    1985-01-01

    Until recently, the Schroedinger representation in quantum field theory had not received much attention, even more so because there were reasons to believe that in the presence of interactions it did not exist in a mathematically well-defined sense. When Symanzik set out to solve this problem, he was motivated by a special 2-dimensional case, the relativistic string model, in which the Schroedinger wave functionals are the primary objects of physical interest. Also, he knew that if it were possible to demonstrate the existence of the Schroedinger representation, the (then unproven) ultraviolet finiteness of the Casimir force in renormalizable quantum field theories would probably follow. (orig./HSI)

  9. Representations of some quantum tori Lie subalgebras

    International Nuclear Information System (INIS)

    Jiang, Jingjing; Wang, Song

    2013-01-01

    In this paper, we define the q-analog Virasoro-like Lie subalgebras in x ∞ =a ∞ (b ∞ , c ∞ , d ∞ ). The embedding formulas into x ∞ are introduced. Irreducible highest weight representations of A(tilde sign) q , B(tilde sign) q , and C(tilde sign) q -series of the q-analog Virasoro-like Lie algebras in terms of vertex operators are constructed. We also construct the polynomial representations of the A(tilde sign) q , B(tilde sign) q , C(tilde sign) q , and D(tilde sign) q -series of the q-analog Virasoro-like Lie algebras.

  10. Data Representation, Coding, and Communication Standards.

    Science.gov (United States)

    Amin, Milon; Dhir, Rajiv

    2015-06-01

    The immense volume of cases signed out by surgical pathologists on a daily basis gives little time to think about exactly how data are stored. An understanding of the basics of data representation has implications that affect a pathologist's daily practice. This article covers the basics of data representation and its importance in the design of electronic medical record systems. Coding in surgical pathology is also discussed. Finally, a summary of communication standards in surgical pathology is presented, including suggested resources that establish standards for select aspects of pathology reporting. Copyright © 2015 Elsevier Inc. All rights reserved.

  11. Orbit Representations from Linear mod 1 Transformations

    Directory of Open Access Journals (Sweden)

    Carlos Correia Ramos

    2012-05-01

    Full Text Available We show that every point $x_0in [0,1]$ carries a representationof a $C^*$-algebra that encodes the orbit structure of thelinear mod 1 interval map $f_{eta,alpha}(x=eta x +alpha$. Such $C^*$-algebra is generated by partial isometries arising from the subintervals of monotonicity of the underlying map $f_{eta,alpha}$. Then we prove that such representation is irreducible. Moreover two such of representations are unitarily equivalent if and only if the points belong to the same generalized orbit, for every $alphain [0,1[$ and $etageq 1$.

  12. Stereotype Representation of Women in Nigerian Films

    Directory of Open Access Journals (Sweden)

    Andrew Ali Ibbi

    2018-04-01

    Full Text Available The stereotype representation of women in Nollywood films has attracted criticisms from the society with feminists clamoring for a review of the way women are projected. This study looks at the various issues associated with stereotype representation as a concept in film. The Feminist Media Theory was used as supporting theory for the paper. Part of the recommendations for the paper is the need for research to be properly conducted on the society before screenplays are written, to avoid misleading the public.

  13. Wavelets for Sparse Representation of Music

    DEFF Research Database (Denmark)

    Endelt, Line Ørtoft; Harbo, Anders La-Cour

    2004-01-01

    We are interested in obtaining a sparse representation of music signals by means of a discrete wavelet transform (DWT). That means we want the energy in the representation to be concentrated in few DWT coefficients. It is well-known that the decay of the DWT coefficients is strongly related...... to the number of vanishing moments of the mother wavelet, and to the smoothness of the signal. In this paper we present the result of applying two classical families of wavelets to a series of musical signals. The purpose is to determine a general relation between the number of vanishing moments of the wavelet...

  14. Path integral representations on the complex sphere

    Energy Technology Data Exchange (ETDEWEB)

    Grosche, C. [Hamburg Univ. (Germany). 2. Inst. fuer Theoretische Physik

    2007-08-15

    In this paper we discuss the path integral representations for the coordinate systems on the complex sphere S{sub 3C}. The Schroedinger equation, respectively the path integral, separates in exactly 21 orthogonal coordinate systems. We enumerate these coordinate systems and we are able to present the path integral representations explicitly in the majority of the cases. In each solution the expansion into the wave-functions is stated. Also, the kernel and the corresponding Green function can be stated in closed form in terms of the invariant distance on the sphere, respectively on the hyperboloid. (orig.)

  15. The Representation of Polysemy: MEG Evidence

    OpenAIRE

    Pylkkänen, Liina; Llinás, Rodolfo; Murphy, Gregory L.

    2006-01-01

    Most words in natural language are polysemous; i.e., they can be used in more than one way. For example, paper can be used to refer to a substance made out of wood pulp or to a daily publication printed on that substance. Even though virtually every sentence contains polysemy, there is little agreement as to how polysemy is represented in the mental lexicon. Do different uses of polysemous words involve access to a single representation or do our minds store distinct representations for each ...

  16. Path integral representations on the complex sphere

    International Nuclear Information System (INIS)

    Grosche, C.

    2007-08-01

    In this paper we discuss the path integral representations for the coordinate systems on the complex sphere S 3C . The Schroedinger equation, respectively the path integral, separates in exactly 21 orthogonal coordinate systems. We enumerate these coordinate systems and we are able to present the path integral representations explicitly in the majority of the cases. In each solution the expansion into the wave-functions is stated. Also, the kernel and the corresponding Green function can be stated in closed form in terms of the invariant distance on the sphere, respectively on the hyperboloid. (orig.)

  17. Value representations: a value based dialogue tool

    DEFF Research Database (Denmark)

    Petersen, Marianne Graves; Rasmussen, Majken Kirkegaard

    2011-01-01

    Stereotypic presumptions about gender affect the design process, both in relation to how users are understood and how products are designed. As a way to decrease the influence of stereotypic presumptions in design process, we propose not to disregard the aspect of gender in the design process......, as the perspective brings valuable insights on different approaches to technology, but instead to view gender through a value lens. Contributing to this perspective, we have developed Value Representations as a design-oriented instrument for staging a reflective dialogue with users. Value Representations...

  18. Schrodinger representation in renormalizable quantum field theory

    International Nuclear Information System (INIS)

    Symanzik, K.

    1983-01-01

    The problem of the Schrodinger representation arose from work on the Nambu-Goto Ansatz for integration over surfaces. Going beyond semiclassical approximation leads to two problems of nonrenormalizibility and of whether Dirichlet boundary conditions can be imposed on a ''Euclidean'' quantum field theory. The Schrodinger representation is constructed in a way where the principles of general renormalization theory can be refered to. The Schrodinger function of surface terms is studied, as well as behaviour at the boundary. The Schrodinger equation is derived. Completeness, unitarity, and computation of expectation values are considered. Extensions of these methods into other Bose field theories such as Fermi fields and Marjorana fields is straightforward

  19. Knowledge representation an approach to artificial intelligence

    CERN Document Server

    Bench-Capon, TJM

    1990-01-01

    Although many texts exist offering an introduction to artificial intelligence (AI), this book is unique in that it places an emphasis on knowledge representation (KR) concepts. It includes small-scale implementations in PROLOG to illustrate the major KR paradigms and their developments.****back cover copy:**Knowledge representation is at the heart of the artificial intelligence enterprise: anyone writing a program which seeks to work by encoding and manipulating knowledge needs to pay attention to the scheme whereby he will represent the knowledge, and to be aware of the consequences of the ch

  20. Knowledge representation and natural language processing

    Energy Technology Data Exchange (ETDEWEB)

    Weischedel, R.M.

    1986-07-01

    In principle, natural language and knowledge representation are closely related. This paper investigates this by demonstrating how several natural language phenomena, such as definite reference, ambiguity, ellipsis, ill-formed input, figures of speech, and vagueness, require diverse knowledge sources and reasoning. The breadth of kinds of knowledge needed to represent morphology, syntax, semantics, and pragmatics is surveyed. Furthermore, several current issues in knowledge representation, such as logic versus semantic nets, general-purpose versus special-purpose reasoners, adequacy of first-order logic, wait-and-see strategies, and default reasoning, are illustrated in terms of their relation to natural language processing and how natural language impact the issues.

  1. The Spatial Politics of Spatial Representation

    DEFF Research Database (Denmark)

    Olesen, Kristian; Richardson, Tim

    2011-01-01

    spatial planning in Denmark reveals how fuzzy spatial representations and relational spatial concepts are being used to depoliticise strategic spatial planning processes and to camouflage spatial politics. The paper concludes that, while relational geography might play an important role in building......This paper explores the interplay between the spatial politics of new governance landscapes and innovations in the use of spatial representations in planning. The central premise is that planning experiments with new relational approaches become enmeshed in spatial politics. The case of strategic...

  2. [The fragmentation of representational space in schizophrenia].

    Science.gov (United States)

    Plagnol, A; Oïta, M; Montreuil, M; Granger, B; Lubart, T

    2003-01-01

    Existent neurocognitive models of schizophrenia converge towards a core of impairments involving working memory, context processing, action planning, controlled and intentional processing. However, the emergence of this core remains itself difficult to explain and more specific hypotheses do not explain the heterogeneity of schizophrenia. To overcome these limits, we propose a new paradigm based on representational theory from cognitive science. Some recent developments of this theory enable us to describe a subjective universe as a representational space which is displayed from memory. We outline a conceptual framework to construct such a representational space from analogical -representations that can be activated in working memory and are connected to a network of symbolic structures. These connections are notably made through an analytic process of the analogical fragments, which involves the attentional focus. This framework allows us to define rigorously some defense processes in response to traumatic tensions that are expressed on the representational space. The fragmentation of representational space is a consequence of a defensive denial based on an impairment of the analytic process. The fragmentation forms some parasitic areas in memory which are excluded from the main part of the representational space and disturb information processing. The key clinical concepts of paranoid syndromes can be defined in this conceptual framework: mental automatism, delusional intuition, acute destructuration, psychotic dissociation, and autistic withdrawal. We show that these syndromes imply each other, which in return increases the fragmentation of the representational space. Some new concepts emerge naturally in this framework, such as the concept of "suture" which is defined as a link between a parasitic area and the main representational space. Schizophrenia appears as a borderline case of fragmentation of the representational space. This conceptual framework is

  3. Some Problems and Proposals for Knowledge Representation.

    Science.gov (United States)

    1984-01-01

    BROTHER(BiI, AI ) and FATHER( AI ,John) According to Woods, these both denote the fact that Bill is the uncle of John. However, we now must have two...34knowledge representation language being developed at the Berkeley Artificial Inteligience Research Project. KODIAK is an attempt to redress the above

  4. String field representation of the Virasoro algebra

    Energy Technology Data Exchange (ETDEWEB)

    Mertes, Nicholas [Institute of Physics AS CR,Na Slovance 2, Prague 8 (Czech Republic); Department of Physics, University of Miami,Coral Gables, FL (United States); Schnabl, Martin [Institute of Physics AS CR,Na Slovance 2, Prague 8 (Czech Republic)

    2016-12-29

    We construct a representation of the zero central charge Virasoro algebra using string fields in Witten’s open bosonic string field theory. This construction is used to explore extensions of the KBc algebra and find novel algebraic solutions of open string field theory.

  5. Representational Change and Children's Numerical Estimation

    Science.gov (United States)

    Opfer, John E.; Siegler, Robert S.

    2007-01-01

    We applied overlapping waves theory and microgenetic methods to examine how children improve their estimation proficiency, and in particular how they shift from reliance on immature to mature representations of numerical magnitude. We also tested the theoretical prediction that feedback on problems on which the discrepancy between two…

  6. Multimodal representations in collaborative history learning

    NARCIS (Netherlands)

    Prangsma, M.E.

    2007-01-01

    This dissertation focuses on the question: How does making and connecting different types of multimodal representations affect the collaborative learning process and the acquisition of a chronological frame of reference in 12 to 14-year olds in pre vocational education? A chronological frame of

  7. 76 FR 37291 - Representation Case Procedures

    Science.gov (United States)

    2011-06-27

    ... communications must include the following words on the Subject Line--``Request to Attend Public Meeting Regarding... NATIONAL LABOR RELATIONS BOARD 29 CFR Parts 101, 102, 103 RIN 3142-AAO8 Representation Case Procedures AGENCY: National Labor Relations Board. ACTION: Proposed rule; notice of meeting. SUMMARY: The...

  8. Grasp Representations Depend on Knowledge and Attention

    Science.gov (United States)

    Chua, Kao-Wei; Bub, Daniel N.; Masson, Michael E. J.; Gauthier, Isabel

    2018-01-01

    Seeing pictures of objects activates the motor cortex and can have an influence on subsequent grasping actions. However, the exact nature of the motor representations evoked by these pictures is unclear. For example, action plans engaged by pictures could be most affected by direct visual input and computed online based on object shape.…

  9. Software GOLUCA: Knowledge Representation in Mental Calculation

    Science.gov (United States)

    Casas-Garcia, Luis M.; Luengo-Gonzalez, Ricardo; Godinho-Lopes, Vitor

    2011-01-01

    We present a new software, called Goluca (Godinho, Luengo, and Casas, 2007), based on the technique of Pathfinder Associative Networks (Schvaneveldt, 1989), which produces graphical representations of the cognitive structure of individuals in a given field knowledge. In this case, we studied the strategies used by teachers and its relationship…

  10. Discrete variable representation for singular Hamiltonians

    DEFF Research Database (Denmark)

    Schneider, B. I.; Nygaard, Nicolai

    2004-01-01

    We discuss the application of the discrete variable representation (DVR) to Schrodinger problems which involve singular Hamiltonians. Unlike recent authors who invoke transformations to rid the eigenvalue equation of singularities at the cost of added complexity, we show that an approach based...

  11. Processing of Color Words Activates Color Representations

    Science.gov (United States)

    Richter, Tobias; Zwaan, Rolf A.

    2009-01-01

    Two experiments were conducted to investigate whether color representations are routinely activated when color words are processed. Congruency effects of colors and color words were observed in both directions. Lexical decisions on color words were faster when preceding colors matched the color named by the word. Color-discrimination responses…

  12. Social representations and normative beliefs of aging.

    Science.gov (United States)

    Torres, Tatiana de Lucena; Camargo, Brigido Vizeu; Boulsfield, Andréa Barbará; Silva, Antônia Oliveira

    2015-12-01

    This study adopted the theory of social representations as a theoretical framework in order to characterize similarities and differences in social representations and normative beliefs of aging for different age groups. The 638 participants responded to self-administered questionnaire and were equally distributed by sex and age. The results show that aging is characterized by positive stereotypes (knowledge and experience); however, retirement is linked to aging, but in a negative way, particularly for men, involving illness, loneliness and disability. When age was considered, it was verified that the connections with the representational elements became more complex for older groups, showing social representation functionality, largely for the elderly. Adulthood seems to be preferred and old age is disliked. There were divergences related to the perception of the beginning of life phases, especially that of old age. Work was characterized as the opposite of aging, and it revealed the need for actions intended for the elderly and retired workers, with post-retirement projects. In addition, it suggests investment in public policies that encourage intergenerational contact, with efforts to reduce intolerance and discrimination based on age of people.

  13. Spectral Approaches to Learning Predictive Representations

    Science.gov (United States)

    2012-09-01

    representation and a value function. In practice, we would like to be able to find a good set of features, without prior knowledge of the system model. Kolter ...http://www.cs.ucr.edu/ eamonn/TSDMA/index.html. 7.1 [55] J. Zico Kolter and Andrew Y. Ng. Regularization and feature selection in least-squares temporal

  14. SLE local martingales in logarithmic representations

    International Nuclear Information System (INIS)

    Kytölä, Kalle

    2009-01-01

    A space of local martingales of SLE-type growth processes forms a representation of Virasoro algebra, but apart from a few simplest cases, not much is known about this representation. The purpose of this paper is to exhibit examples of representations where L 0 is not diagonalizable—a phenomenon characteristic of logarithmic conformal field theory. Furthermore, we observe that the local martingales bear a close relation to the fusion product of the boundary changing fields. Our examples reproduce first of all many familiar logarithmic representations at certain rational values of the central charge. In particular we discuss the case of SLE κ=6 describing the exploration path in critical percolation and its relation to the question of operator content of the appropriate conformal field theory of zero central charge. In this case one encounters logarithms in a probabilistically transparent way, through conditioning on a crossing event. But we also observe that some quite natural SLE variants exhibit logarithmic behavior at all values of κ, thus at all central charges and not only at specific rational values

  15. On functional representations of the conformal algebra

    Energy Technology Data Exchange (ETDEWEB)

    Rosten, Oliver J.

    2017-07-15

    Starting with conformally covariant correlation functions, a sequence of functional representations of the conformal algebra is constructed. A key step is the introduction of representations which involve an auxiliary functional. It is observed that these functionals are not arbitrary but rather must satisfy a pair of consistency equations corresponding to dilatation and special conformal invariance. In a particular representation, the former corresponds to the canonical form of the exact renormalization group equation specialized to a fixed point whereas the latter is new. This provides a concrete understanding of how conformal invariance is realized as a property of the Wilsonian effective action and the relationship to action-free formulations of conformal field theory. Subsequently, it is argued that the conformal Ward Identities serve to define a particular representation of the energy-momentum tensor. Consistency of this construction implies Polchinski's conditions for improving the energy-momentum tensor of a conformal field theory such that it is traceless. In the Wilsonian approach, the exactly marginal, redundant field which generates lines of physically equivalent fixed points is identified as the trace of the energy-momentum tensor. (orig.)

  16. Understanding Linear Functions and Their Representations

    Science.gov (United States)

    Wells, Pamela J.

    2015-01-01

    Linear functions are an important part of the middle school mathematics curriculum. Students in the middle grades gain fluency by working with linear functions in a variety of representations (NCTM 2001). Presented in this article is an activity that was used with five eighth-grade classes at three different schools. The activity contains 15 cards…

  17. Design Case Retrieval by Generic Representations

    NARCIS (Netherlands)

    Achten, H.H.; Gero, J.S.

    2000-01-01

    Case-Based Reasoning and Case-Based Design have been proposed to utilize knowledge of previous design solutions to understand or solve current design problems. Case retrieval is often performed on the basis of verbal indexing systems, whereas in design the use of graphic representations is

  18. Visual word representation in the brain

    NARCIS (Netherlands)

    Ramakrishnan, K.; Groen, I.; Scholte, S.; Smeulders, A.; Ghebreab, S.

    2013-01-01

    The human visual system is thought to use features of intermediate complexity for scene representation. How the brain computationally represents intermediate features is unclear, however. To study this, we tested the Bag of Words (BoW) model in computer vision against human brain activity. This

  19. Asymmetric Translation between Multiple Representations in Chemistry

    Science.gov (United States)

    Lin, Yulan I.; Son, Ji Y.; Rudd, James A., II

    2016-01-01

    Experts are more proficient in manipulating and translating between multiple representations (MRs) of a given concept than novices. Studies have shown that instruction using MR can increase student understanding of MR, and one model for MR instruction in chemistry is the chemistry triplet proposed by Johnstone. Concreteness fading theory suggests…

  20. Lax representations for matrix short pulse equations

    Science.gov (United States)

    Popowicz, Z.

    2017-10-01

    The Lax representation for different matrix generalizations of Short Pulse Equations (SPEs) is considered. The four-dimensional Lax representations of four-component Matsuno, Feng, and Dimakis-Müller-Hoissen-Matsuno equations are obtained. The four-component Feng system is defined by generalization of the two-dimensional Lax representation to the four-component case. This system reduces to the original Feng equation, to the two-component Matsuno equation, or to the Yao-Zang equation. The three-component version of the Feng equation is presented. The four-component version of the Matsuno equation with its Lax representation is given. This equation reduces the new two-component Feng system. The two-component Dimakis-Müller-Hoissen-Matsuno equations are generalized to the four-parameter family of the four-component SPE. The bi-Hamiltonian structure of this generalization, for special values of parameters, is defined. This four-component SPE in special cases reduces to the new two-component SPE.

  1. Representations of space based on haptic input

    NARCIS (Netherlands)

    Zuidhoek, S.

    2005-01-01

    The present thesis focused on the representations of grasping space based on haptic input. We aimed at identifying their characteristics, and the underlying neurocognitive processes and mechanisms. To this end, we studied the systematic distortions in performance on several orientation perception

  2. Toward a Theory of Representation Design

    Science.gov (United States)

    1989-05-01

    understanding. This report describes research done at the Artificial Inteligence Laboratory of the Massachusetts Institute of Technology. Support for this...AD-A210 885 Technical Report 1128 Toward a Theory of Representation Design Jeffrey Van Baale MIT Artificial Intelligence Laboratory DTIC ELECTE A... Artificial Intelligence Laboratory 545 Technology Square Cambridge, MA 02139 11. CONTROLLING OFFICE NAME AND ADDRESS 11. REPORT DATE Advanced Research

  3. Discrimination and the aim of proportional representation

    DEFF Research Database (Denmark)

    Lippert-Rasmussen, Kasper

    2008-01-01

    Many organizations, companies, and so on are committed to certain representational aims as regards the composition of their workforce. One motivation for such aims is the assumption that numerical underrepresentation of groups manifests discrimination against them. In this article, I articulate r...

  4. Remarks on unitary representations of Poincare group

    International Nuclear Information System (INIS)

    Burzynski, A.

    1979-01-01

    In this paper the elementary review of methods and notions using in the theory of unitary representations of Poincare group is included. The Poincare group is a basic group for relativistic quantum mechanics. Our aim is to introduce the reader into some problems of quantum physics, which are difficult approachable for beginners. (author)

  5. Internal Representational Models of Attachment Relationships.

    Science.gov (United States)

    Crittenden, Patricia M.

    This paper outlines several properties of internal representational models (IRMs) and offers terminology that may help to differentiate the models. Properties of IRMs include focus, memory systems, content, cognitive function, "metastructure," quality of attachment, behavioral strategies, and attitude toward attachment. An IRM focuses on…

  6. Media representations of Zimbabwean women migrants

    African Journals Online (AJOL)

    The article draws on 575 randomly selected articles from the South African Media database to explore the representation of Zimbabwean women migrants. Using critical discourse analysis (CDA), the article shows that some of the dominant construction types depict a picture of caricatured, stereotypical and stigmatised ...

  7. κ-Minkowski representations on Hilbert spaces

    International Nuclear Information System (INIS)

    Agostini, Alessandra

    2007-01-01

    The algebra of functions on κ-Minkowski noncommutative space-time is studied as algebra of operators on Hilbert spaces. The representations of this algebra are constructed and classified. This new approach leads to a natural construction of integration in κ-Minkowski space-time in terms of the usual trace of operators

  8. A 'more-than-representational' mapping study

    DEFF Research Database (Denmark)

    Lanng, Ditte Bendix

    2018-01-01

    through a concrete mapping study of a suburban site of lived mobilities and mundane architectures. From this standpoint the paper elaborates three central attentions of mapping as a creative and reflected more-than-representational tool in urban design: the evocations of eventfulness of sites, intricate...

  9. Representations of stem cell clinics on Twitter.

    Science.gov (United States)

    Kamenova, Kalina; Reshef, Amir; Caulfield, Timothy

    2014-12-01

    The practice of travelling abroad to receive unproven and unregulated stem cell treatments has become an increasingly problematic global phenomenon known as 'stem cell tourism'. In this paper, we examine representations of nine major clinics and providers of such treatments on the microblogging network Twitter. We collected and conducted a content analysis of Twitter posts (n = 363) by these establishments and by other users mentioning them, focusing specifically on marketing claims about treatment procedures and outcomes, discussions of safety and efficacy of stem cell transplants, and specific representations of patients' experiences. Our analysis has shown that there were explicit claims or suggestions of benefits associated with unproven stem cell treatments in approximately one third of the tweets and that patients' experiences, whenever referenced, were presented as invariably positive and as testimonials about the efficacy of stem cell transplants. Furthermore, the results indicated that the tone of most tweets (60.2 %) was overwhelmingly positive and there were rarely critical discussions about significant health risks associated with unproven stem cell therapies. When placed in the context of past research on the problems associated with the marketing of unproven stem cell therapies, this analysis of representations on Twitter suggests that discussions in social media have also remained largely uncritical of the stem cell tourism phenomenon, with inaccurate representations of risks and benefits for patients.

  10. FILMIC REPRESENTATION IN POSTCOLONIAL DISCOURSE: A ...

    African Journals Online (AJOL)

    journalistic pieces are also important forms of representation. However .... In contemporary times, however, such physical combat may be termed barbaric .... coupled with his growing feelings for Lena, he is propelled lead the helpless Africans to safety. Basically .... It implies a carry-over of the disabilities from the slave trade ...

  11. Unilateral vestibular loss impairs external space representation.

    Directory of Open Access Journals (Sweden)

    Liliane Borel

    Full Text Available The vestibular system is responsible for a wide range of postural and oculomotor functions and maintains an internal, updated representation of the position and movement of the head in space. In this study, we assessed whether unilateral vestibular loss affects external space representation. Patients with Menière's disease and healthy participants were instructed to point to memorized targets in near (peripersonal and far (extrapersonal spaces in the absence or presence of a visual background. These individuals were also required to estimate their body pointing direction. Menière's disease patients were tested before unilateral vestibular neurotomy and during the recovery period (one week and one month after the operation, and healthy participants were tested at similar times. Unilateral vestibular loss impaired the representation of both the external space and the body pointing direction: in the dark, the configuration of perceived targets was shifted toward the lesioned side and compressed toward the contralesioned hemifield, with higher pointing error in the near space. Performance varied according to the time elapsed after neurotomy: deficits were stronger during the early stages, while gradual compensation occurred subsequently. These findings provide the first demonstration of the critical role of vestibular signals in the representation of external space and of body pointing direction in the early stages after unilateral vestibular loss.

  12. Accurate metacognition for visual sensory memory representations

    NARCIS (Netherlands)

    Vandenbroucke, A.R.E.; Sligte, I.G.; Barrett, A.B.; Seth, A.K.; Fahrenfort, J.J.; Lamme, V.A.F.

    2014-01-01

    The capacity to attend to multiple objects in the visual field is limited. However, introspectively, people feel that they see the whole visual world at once. Some scholars suggest that this introspective feeling is based on short-lived sensory memory representations, whereas others argue that the

  13. 75 FR 32273 - Representation Election Procedure

    Science.gov (United States)

    2010-06-08

    ... Representation Election Procedure AGENCY: National Mediation Board. ACTION: Final rule; delay of effective date. SUMMARY: The National Mediation Board (NMB) is delaying the effective date of its rule regarding... participants under the Railway Labor Act (RLA) that the rule will apply to applications filed on or after June...

  14. Multiscale wavelet representations for mammographic feature analysis

    Science.gov (United States)

    Laine, Andrew F.; Song, Shuwu

    1992-12-01

    This paper introduces a novel approach for accomplishing mammographic feature analysis through multiresolution representations. We show that efficient (nonredundant) representations may be identified from digital mammography and used to enhance specific mammographic features within a continuum of scale space. The multiresolution decomposition of wavelet transforms provides a natural hierarchy in which to embed an interactive paradigm for accomplishing scale space feature analysis. Choosing wavelets (or analyzing functions) that are simultaneously localized in both space and frequency, results in a powerful methodology for image analysis. Multiresolution and orientation selectivity, known biological mechanisms in primate vision, are ingrained in wavelet representations and inspire the techniques presented in this paper. Our approach includes local analysis of complete multiscale representations. Mammograms are reconstructed from wavelet coefficients, enhanced by linear, exponential and constant weight functions localized in scale space. By improving the visualization of breast pathology we can improve the changes of early detection of breast cancers (improve quality) while requiring less time to evaluate mammograms for most patients (lower costs).

  15. Collective form generation through visual participatory representation

    DEFF Research Database (Denmark)

    Day, Dennis; Sharma, Nishant; Punekar, Ravi

    2012-01-01

    In order to inspire and inform designers with the users data from participatory research, it may be important to represent data in a visual format that is easily understandable to the designers. For a case study in vehicle design, the paper outlines visual representation of data and the use...

  16. Efficient Representation of Timed UML 2 Interactions

    DEFF Research Database (Denmark)

    Knapp, Alexander; Störrle, Harald

    2014-01-01

    UML 2 interactions describe system behavior over time in a declarative way. The standard approach to defining their formal semantics enumerates traces of events; other representation formats, like Büchi automata or prime event structures, have been suggested, too. We describe another, more succin...

  17. Representations in Calculus: Two Contrasting Cases.

    Science.gov (United States)

    Aspinwall, Leslie; Shaw, Kenneth L.

    2002-01-01

    Illustrates the contrasting thinking processes of two beginning calculus students' geometric and analytic schemes for the derivative function. Suggests that teachers can enhance students' understanding by continuing to demonstrate how different representations of the same mathematical concept provide additional information. (KHR)

  18. 15 CFR 785.5 - Representation.

    Science.gov (United States)

    2010-01-01

    ... 15 Commerce and Foreign Trade 2 2010-01-01 2010-01-01 false Representation. 785.5 Section 785.5 Commerce and Foreign Trade Regulations Relating to Commerce and Foreign Trade (Continued) BUREAU OF INDUSTRY AND SECURITY, DEPARTMENT OF COMMERCE ADDITIONAL PROTOCOL REGULATIONS ENFORCEMENT § 785.5...

  19. Cuts of Feynman Integrals in Baikov representation

    International Nuclear Information System (INIS)

    Frellesvig, Hjalte; Papadopoulos, Costas G.

    2017-01-01

    Based on the Baikov representation, we present a systematic approach to compute cuts of Feynman Integrals, appropriately defined in d dimensions. The information provided by these computations may be used to determine the class of functions needed to analytically express the full integrals.

  20. Weighted -Integral Representations of -Functions in

    Directory of Open Access Journals (Sweden)

    Arman H. Karapetyan

    2012-01-01

    Full Text Available For 1-functions , given in the complex space , integral representations of the form =(−( are obtained. Here, is the orthogonal projector of the space 2{;−||||(} onto its subspace of entire functions and the integral operator appears by means of explicitly constructed kernel Φ which is investigated in detail.