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Sample records for born-oppenheimer approximation

  1. Molecular Scattering and Born-Oppenheimer Approximation

    OpenAIRE

    Vania, Sordoni

    2008-01-01

    In this paper, we study the scattering wave operators for a diatomic molecules by using the Born-Oppenheimer approximation. Assuming that the ratio h^2 between the electronic and nuclear masses is small, we construct adiabatic wave operators that, under some non trapping conditions, approximate the two-cluster wave operators up to any powers of the parameter h

  2. Entanglement in the Born-Oppenheimer Approximation

    CERN Document Server

    Izmaylov, Artur F

    2016-01-01

    The role of electron-nuclear entanglement on the validity of the Born-Oppenheimer (BO) approximation is investigated. While nonadiabatic couplings generally lead to entanglement and to a failure of the BO approximation, surprisingly the degree of electron-nuclear entanglement is found to be uncorrelated with the degree of validity of the BO approximation. This is because while the degree of entanglement of BO states is determined by their deviation from the corresponding states in the crude BO approximation, the accuracy of the BO approximation is dictated, instead, by the deviation of the BO states from the exact electron-nuclear states. In fact, in the context of a minimal avoided crossing model, extreme cases are identified where an adequate BO state is seen to be maximally entangled, and where the BO approximation fails but the associated BO state remains approximately unentangled. Further, the BO states are found to not preserve the entanglement properties of the exact electron-nuclear eigenstates, and t...

  3. Born-Oppenheimer approximation for a harmonic molecule

    OpenAIRE

    Fernandez, Francisco M.

    2008-01-01

    We apply the Born-Oppenheimer approximation to a harmonic diatomic molecule with one electron. We compare the exact and approximate results not only for the internal degrees of freedom but also for the motion of the center of mass. We address the problem of identical nuclei and discuss other applications of the model and its limitations.

  4. Electronic Flux Density beyond the Born-Oppenheimer Approximation.

    Science.gov (United States)

    Schild, Axel; Agostini, Federica; Gross, E K U

    2016-05-19

    In the Born-Oppenheimer approximation, the electronic wave function is typically real-valued and hence the electronic flux density (current density) seems to vanish. This is unfortunate for chemistry, because it precludes the possibility to monitor the electronic motion associated with the nuclear motion during chemical rearrangements from a Born-Oppenheimer simulation of the process. We study an electronic flux density obtained from a correction to the electronic wave function. This correction is derived via nuclear velocity perturbation theory applied in the framework of the exact factorization of electrons and nuclei. To compute the correction, only the ground state potential energy surface and the electronic wave function are needed. For a model system, we demonstrate that this electronic flux density approximates the true one very well, for coherent tunneling dynamics as well as for over-the-barrier scattering, and already for mass ratios between electrons and nuclei that are much larger than the true mass ratios. PMID:26878256

  5. On the mathematical treatment of the Born-Oppenheimer approximation

    Energy Technology Data Exchange (ETDEWEB)

    Jecko, Thierry, E-mail: thierry.jecko@u-cergy.fr [AGM, UMR 8088 du CNRS, Université de Cergy-Pontoise, Département de mathématiques, site de Saint Martin, 2 avenue Adolphe Chauvin, F-95000 Pontoise (France)

    2014-05-15

    Motivated by the paper by Sutcliffe and Woolley [“On the quantum theory of molecules,” J. Chem. Phys. 137, 22A544 (2012)], we present the main ideas used by mathematicians to show the accuracy of the Born-Oppenheimer approximation for molecules. Based on mathematical works on this approximation for molecular bound states, in scattering theory, in resonance theory, and for short time evolution, we give an overview of some rigorous results obtained up to now. We also point out the main difficulties mathematicians are trying to overcome and speculate on further developments. The mathematical approach does not fit exactly to the common use of the approximation in Physics and Chemistry. We criticize the latter and comment on the differences, contributing in this way to the discussion on the Born-Oppenheimer approximation initiated by Sutcliffe and Woolley. The paper neither contains mathematical statements nor proofs. Instead, we try to make accessible mathematically rigourous results on the subject to researchers in Quantum Chemistry or Physics.

  6. Coulomb-Born-Oppenheimer approximation in Ps-H scattering

    Indian Academy of Sciences (India)

    Hasi Ray

    2006-02-01

    To improve the Coulomb-Born approximation (CBA) theory of ionization in positronium (Ps) and atom scattering, the effect of exchange is introduced. The nine-dimensional exchange amplitude for ionization of Ps in Ps-H scattering is reduced to a two-dimensional integral using the present Coulomb-Born-Oppenheimer approximation (CBOA). The methodology is extremely useful to evaluate ionization parameters for different target systems and for different types of ionization processes. It is then applied to evaluate the Ps-ionization cross-section and to estimate the effect of exchange on Ps-ionization in Ps-H system. We establish the importance of exchange at lower energy region.

  7. Born-Oppenheimer Approximation for the XYZ Mesons

    CERN Document Server

    Braaten, Eric; Smith, D Hudson

    2014-01-01

    Many of the XYZ mesons discovered in the last decade can be identified as bound states in Born-Oppenheimer (B-O) potentials for a heavy quark and antiquark. They include quarkonium hybrids, which are bound states in excited flavor-singlet B-O potentials, and quarkonium tetraquarks, which are bound states in flavor-nonsinglet B-O potentials. We present simple parameterizations of the deepest flavor-singlet B-O potentials. We infer the deepest flavor-nonsinglet B-O potentials from lattice QCD calculations of static adjoint mesons. Selection rules for hadronic transitions are used to identify XYZ mesons that are candidates for ground-state energy levels in the B-O potentials for charmonium hybrids and tetraquarks. The energies of the lowest-energy charmonium hybrids are predicted by using the results of lattice QCD calculations to calculate the energy splittings between the ground states of different B-O potentials and using the Schroedinger equation to determine the splittings between energy levels within a B-O...

  8. On the mass of atoms in molecules: Beyond the Born-Oppenheimer approximation

    CERN Document Server

    Scherrer, Arne; Sebastiani, Daniel; Gross, E K U; Vuilleumier, Rodolphe

    2016-01-01

    Describing the dynamics of nuclei in molecules requires a potential energy surface, which is traditionally provided by the Born-Oppenheimer or adiabatic approximation. However, we also need to assign masses to the nuclei. There, the Born-Oppenheimer picture does not account for the inertia of the electrons and only bare nuclear masses are considered. Nowadays, experimental accuracy challenges the theoretical predictions of rotational and vibrational spectra and requires to include the participation of electrons in the internal motion of the molecule. More than 80 years after the original work of Born and Oppenheimer, this issue still is not solved in general. Here, we present a theoretical and numerical framework to address this problem in a general and rigorous way. Starting from the exact factorization of the electron-nuclear wave function, we include electronic effects beyond the Born-Oppenheimer regime in a perturbative way via position-dependent corrections to the bare nuclear masses. This maintains an a...

  9. Corrections to the Born-Oppenheimer approximation for a harmonic oscillator

    International Nuclear Information System (INIS)

    We derive simple expressions for the energy corrections to the Born-Oppenheimer approximation valid for a harmonic oscillator. We apply these corrections to the electronic and rotational ground state of H2+ and show that the diabatic energy corrections are linearly dependent on the vibrational quantum numbers as seen in recent variational calculations [D. A. Kohl and E. J. Shipsey, J. Chem. Phys. 84, 2707 (1986)

  10. Coherent states, quantum gravity and the Born-Oppenheimer approximation, I: General considerations

    CERN Document Server

    Stottmeister, Alexander

    2015-01-01

    This article, as the first of three, aims at establishing the (time-dependent) Born-Oppenheimer approximation, in the sense of space adiabatic perturbation theory, for quantum systems constructed by techniques of the loop quantum gravity framework, especially the canonical formulation of the latter. The analysis presented here fits into a rather general framework, and offers a solution to the problem of applying the usual Born-Oppenheimer ansatz for molecular (or structurally analogous) systems to more general quantum systems (e.g. spin-orbit models) by means of space adiabatic perturbation theory. The proposed solution is applied to a simple, finite dimensional model of interacting spin systems, which serves as a non-trivial, minimal model of the aforesaid problem. Furthermore, it is explained how the content of this article, and its companion, affect the possible extraction of quantum field theory on curved spacetime from loop quantum gravity (including matter fields).

  11. Coherent states, quantum gravity, and the Born-Oppenheimer approximation. I. General considerations

    Science.gov (United States)

    Stottmeister, Alexander; Thiemann, Thomas

    2016-06-01

    This article, as the first of three, aims at establishing the (time-dependent) Born-Oppenheimer approximation, in the sense of space adiabatic perturbation theory, for quantum systems constructed by techniques of the loop quantum gravity framework, especially the canonical formulation of the latter. The analysis presented here fits into a rather general framework and offers a solution to the problem of applying the usual Born-Oppenheimer ansatz for molecular (or structurally analogous) systems to more general quantum systems (e.g., spin-orbit models) by means of space adiabatic perturbation theory. The proposed solution is applied to a simple, finite dimensional model of interacting spin systems, which serves as a non-trivial, minimal model of the aforesaid problem. Furthermore, it is explained how the content of this article and its companion affect the possible extraction of quantum field theory on curved spacetime from loop quantum gravity (including matter fields).

  12. Coherent Dynamics in Dressed Optical Lattices Beyond the Born-Oppenheimer Approximation

    Science.gov (United States)

    Reeves, Jeremy; Krinner, Ludwig; Stewart, Mike; Pazmino, Arturo; Schneble, Dominik

    2015-05-01

    Usual treatments of matter-wave diffraction assume that the zero-point energy in the diffracting potential is much smaller than the gap between the dressed levels. However, in near-resonant weak-driving scenarios, zero-point motion can mix the adiabatic dressed states, making the diffracting potentials highly non-adiabatic, such that the usual Born-Oppenheimer approximation for the external and internal degrees of freedom no longer applies. We model the dynamics of a matter wave in a microwave-coupled state-dependent lattice in this regime, and quantify the importance of these effects on recent experiments. Supported by NSF grant PHY-1205894.

  13. Born-Oppenheimer approximation for open quantum systems within the quantum trajectory approach

    International Nuclear Information System (INIS)

    Using the quantum trajectory approach, we extend the Born-Oppenheimer (BO) approximation from closed to open quantum systems, where the open quantum system is described by a master equation in Lindblad form. The BO approximation is defined and the validity condition is derived. We find that the dissipation in fast variables improves the BO approximation, unlike the dissipation in slow variables. A detailed comparison is presented between this extension and our previous approximation based on the effective Hamiltonian approach [X. L. Huang and X. X. Yi, Phys. Rev. A 80, 032108 (2009)]. Several additional features and advantages are analyzed, which show that the two approximations are complementary to each other. Two examples are described to illustrate our method.

  14. Understanding molecular harmonic emission at relatively long intense laser pulses: Beyond the Born-Oppenheimer approximation

    CERN Document Server

    Ahmadi, H; Maghari, A

    2016-01-01

    The underlying physics behind the molecular harmonic emission in relatively long sin$^2$-like laser pulses is investigated. We numerically solved the full-dimensional electronic time-dependent Schr\\"{o}dinger equation beyond the Born-Oppenheimer approximation for simple molecular ion H$_2^+$. The occurrence and the effect of electron localization, non-adiabatic redshift and spatially asymmetric emission are evaluated to understand better complex patterns appearing in the high-order harmonic generation (HHG) spectrum. Results show that the complex patterns in the HHG spectrum originate mainly from a non-adiabatic response of the molecule to the rapidly changing laser field and also from a spatially asymmetric emission along the polarization direction. The effect of electron localization on the HHG spectrum was not observed as opposed to what is reported in the literature.

  15. Nuclear kinetic energy spectra of D_2^+ in intense laser field: Beyond Born Oppenheimer approximation

    CERN Document Server

    Vafaee, Mohsen

    2007-01-01

    The electronic full dimensional of the time dependent Schr\\"odinger equation of the aligned deuterium molecular ion numerically is solved for the simulation of the complicated dissociative ionization process and compared with the related experimental results. In this work, the R-dependent ionization rate and the enhanced ionization phenomenon beyond the Born-Oppenheimer approximation are introduced and calculated and enhanced ionization is directly related to kinetic energy release (KER) of nuclear energy. The signification of the Coulomb explosion energy and dissociation-ionization energy in the ionization channel are comparatively revealed in the total kinetic energy release. It shows that the dissociation-ionization energy spectra in the ionization channel have significant role in the structure of the KER spectrum.

  16. Molecular relativistic corrections determined in the framework where the Born-Oppenheimer approximation is not assumed.

    Science.gov (United States)

    Stanke, Monika; Adamowicz, Ludwik

    2013-10-01

    In this work, we describe how the energies obtained in molecular calculations performed without assuming the Born-Oppenheimer (BO) approximation can be augmented with corrections accounting for the leading relativistic effects. Unlike the conventional BO approach, where these effects only concern the relativistic interactions between the electrons, the non-BO approach also accounts for the relativistic effects due to the nuclei and due to the coupling of the coupled electron-nucleus motion. In the numerical sections, the results obtained with the two approaches are compared. The first comparison concerns the dissociation energies of the two-electron isotopologues of the H2 molecule, H2, HD, D2, T2, and the HeH(+) ion. The comparison shows that, as expected, the differences in the relativistic contributions obtained with the two approaches increase as the nuclei become lighter. The second comparison concerns the relativistic corrections to all 23 pure vibrational states of the HD(+) ion. An interesting charge asymmetry caused by the nonadiabatic electron-nucleus interaction appears in this system, and this effect significantly increases with the vibration excitation. The comparison of the non-BO results with the results obtained with the conventional BO approach, which in the lowest order does not describe the charge-asymmetry effect, reveals how this effect affects the values of the relativistic corrections. PMID:23679131

  17. Coherent states, quantum gravity, and the Born- Oppenheimer approximation. II. Compact Lie groups

    Science.gov (United States)

    Stottmeister, Alexander; Thiemann, Thomas

    2016-07-01

    In this article, the second of three, we discuss and develop the basis of a Weyl quantisation for compact Lie groups aiming at loop quantum gravity-type models. This Weyl quantisation may serve as the main mathematical tool to implement the program of space adiabatic perturbation theory in such models. As we already argued in our first article, space adiabatic perturbation theory offers an ideal framework to overcome the obstacles that hinder the direct implementation of the conventional Born-Oppenheimer approach in the canonical formulation of loop quantum gravity. Additionally, we conjecture the existence of a new form of the Segal-Bargmann-Hall "coherent state" transform for compact Lie groups G, which we prove for G = U(1)n and support by numerical evidence for G = SU(2). The reason for conjoining this conjecture with the main topic of this article originates in the observation that the coherent state transform can be used as a basic building block of a coherent state quantisation (Berezin quantisation) for compact Lie groups G. But, as Weyl and Berezin quantisation for ℝ2d are intimately related by heat kernel evolution, it is natural to ask whether a similar connection exists for compact Lie groups as well. Moreover, since the formulation of space adiabatic perturbation theory requires a (deformation) quantisation as minimal input, we analyse the question to what extent the coherent state quantisation, defined by the Segal-Bargmann-Hall transform, can serve as basis of the former.

  18. Complete pure vibrational spectrum of HD calculated without the Born-Oppenheimer approximation and including relativistic corrections

    International Nuclear Information System (INIS)

    All 18 bound pure vibrational levels of the HD molecule have been calculated within the framework that does not assume the Born-Oppenheimer (BO) approximation. The nonrelativistic energies of the states have been corrected for the relativistic effects of the order of α2 (where α is the fine structure constant), calculated using the perturbation theory with the nonrelativistic non-BO wave functions being the zero-order approximation. The calculations were performed by expanding the non-BO wave functions in terms of one-center explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance and by performing extensive optimization of the Gaussian nonlinear parameters. Up to 10 000 basis functions were used for each state.

  19. Study of the structures of four-quark states in terms of the Born-Oppenheimer approximation

    International Nuclear Information System (INIS)

    In this work, we use the Born-Oppenheimer approximation, where the potential between atoms can be approximated as a function of distance between the two nuclei, to study the four-quark bound states. By this approximation, Heitler and London calculated the spectrum of the hydrogen molecule, which includes two protons (heavy) and two electrons (light). Generally, the observed exotic mesons Zb(10610), Zb(10650), Zc(3900) and Zc(4020) (Zc(4025)) may be molecular states made of two physical mesons and/or diquark-anti-diquark structures. Analogous to the Heitler-London method for calculating the mass of the hydrogen molecule, we investigate whether there exist energy minima for these two structures. Contrary to the hydrogen molecule case where only the spin-triplet possesses an energy minimum, there exist minima for both of these states. This implies that both molecule and tetraquark states can be stable objects. Since they have the same quantum numbers, however, the two states may mix to result in the physical states. A consequence would be that partner exotic states co-existing with Zb (10610), Zb (10650), Zc (3900) and Zc (4020) (Zc (4025)) are predicted and should be experimentally observed

  20. Retardation Effects and the Born-Oppenheimer Approximation: Theory of Tunneling Ionization of Molecules Revisited

    DEFF Research Database (Denmark)

    Tolstikhin, Oleg I.; Madsen, Lars Bojer

    2013-01-01

    result, the BO approximation in the theory of tunneling ionization of molecules breaks down at sufficiently weak fields. We also show that to account for nuclear motion the weak-field asymptotic expansion for the tunneling ionization rate must be restructured. The predictions for the rate using the BO...

  1. Large-order dimensional perturbation theory for diatomic molecules within the Born-Oppenheimer approximation

    International Nuclear Information System (INIS)

    A renormalization of the D-dimensional Hamiltonian is developed to ensure that the large-D limit corresponds to a single well at any value of the internuclear distance R. This avoids convergence problems caused by a symmetry-breaking transition that is otherwise expected to occur when R is approximately equal to the equilibrium bond distance Req, with larger R giving a double well. This symmetry breaking has restricted the applicability of large-order perturbation theory in 1/D to cases where R is significantly less than Req. The renormalization greatly extends the range of R for which the large-order expansion can be summed. A numerical demonstration is presented for H2+. The 1/D expansions are summed using Padacute e-Borel approximants with modifications that explicitly model known singularity structure. copyright 1998 The American Physical Society

  2. Theory of proton coupled electron transfer reactions: Assessing the Born-Oppenheimer approximation for the proton motion using an analytically solvable model

    International Nuclear Information System (INIS)

    Graphical abstract: An analytically solvable model was employed to study proton coupled electron transfer reactions. Approximated theories are assessed, and vibrational coherence is observed in case of small reorganization energy. Research highlights: → The Duschinsky rotation effect in PCET reactions. → Assessment of the BO approx. for proton motion using an analytically solvable model. → Vibrational coherence in PCET in the case of small reorganization energy. - Abstract: By employing an analytically solvable model including the Duschinsky rotation effect, we investigated the applicability of the commonly used Born-Oppenheimer (BO) approximation for separating the proton and proton donor-acceptor motions in theories of proton coupled electron transfer (PCET) reactions. Comparison with theories based on the BO approximation shows that, the BO approximation for the proton coordinate is generally valid while some further approximations may become inaccurate in certain range of parameters. We have also investigated the effect of vibrationally coherent tunneling in the case of small reorganization energy, and shown that it plays an important role on the rate constant and kinetic isotope effect.

  3. Molecular spectroscopy beyond the born-oppenheimer approximation: a computational study of the CF(3)O and CF(3)S radicals.

    Science.gov (United States)

    Marenich, Aleksandr V; Boggs, James E

    2007-11-01

    This paper addresses some advances in the theoretical description of molecular spectroscopy beyond the Born-Oppenheimer adiabatic approximation. A solution of the nuclear dynamics problem complicated by the EE Jahn-Teller effect and spin-orbit coupling is considered for the case of the CF3O and CF3S radicals, all the model parameters being obtained solely from ab initio calculations without any adjustment to experimental numbers. Vibrational and vibronic model parameters were calculated at the equation-of-motion coupled cluster level of theory with basis sets of triple-zeta quality. The spin-orbit coupling in X 2E CF3O and CF3S was parametrized by means of a perturbative solution of the full Breit-Pauli spin-orbit operator. Spin-vibronic eigenvalues and eigenfunctions were computed in a basis set of products of electronic, electron spin, and vibrational functions. Results demonstrate the importance of explicit inclusion of the spin-orbit coupling and at least cubic Jahn-Teller terms in the model Hamiltonian for the high precision evaluation of spin-vibronic energy levels of CF3O and CF3S. The theoretical results support and complement the spectroscopic data observed for these species. PMID:17469808

  4. Electron transfer through time dependent bridges: Differences between Franck-Condon and Born-Oppenheimer breakdown

    International Nuclear Information System (INIS)

    We consider tunneling-mediated electron transfer through time dependent bridges. An approach is developed for computing corrections to the time dependent tunneling matrix element that arise from the breakdown of the Born-Oppenheimer Adiabatic approximation. Differences between Franck-Condon and Born-Oppenheimer breakdown are discussed in the context of bridge-mediated tunneling

  5. Quantum heat transfer: A Born Oppenheimer method

    OpenAIRE

    Wu, Lian-Ao; Segal, Dvira

    2010-01-01

    We develop a Born-Oppenheimer type formalism for the description of quantum thermal transport along hybrid nanoscale objects. Our formalism is suitable for treating heat transfer in the off-resonant regime, where e.g., the relevant vibrational modes of the interlocated molecule are high relative to typical bath frequencies, and at low temperatures when tunneling effects dominate. A general expression for the thermal energy current is accomplished, in the form of a generalized Landauer formula...

  6. Adiabatic electronic flux density: a Born-Oppenheimer Broken Symmetry ansatz

    CERN Document Server

    Pohl, Vincent

    2016-01-01

    The Born-Oppenheimer approximation leads to the counterintuitive result of a vanishing electronic flux density upon vibrational dynamics in the electronic ground state. To circumvent this long known issue, we propose using pairwise anti-symmetrically translated vibronic densities to generate a symmetric electronic density that can be forced to satisfy the continuity equation approximately. The so-called Born-Oppenheimer broken symmetry ansatz yields all components of the flux density simultaneously while requiring only knowledge about the nuclear quantum dynamics on the electronic adiabatic ground state potential energy surface. The underlying minimization procedure is transparent and computationally inexpensive, and the solution can be computed from the standard output of any quantum chemistry program. Taylor series expansion reveals that the implicit electron dynamics originates from non-adiabatic coupling to the explicit Born-Oppenheimer nuclear dynamics. The new approach is applied to the ${\\rm H}_2^+$ mo...

  7. Non-Born-Oppenheimer calculations of the BH molecule.

    Science.gov (United States)

    Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik

    2009-07-28

    Variational calculations employing explicitly correlated Gaussian basis functions have been performed for the ground state of the boron monohydride molecule (BH) and for the boron atom (B). Up to 2000 Gaussians were used for each system. The calculations did not assume the Born-Oppenheimer (BO) approximation. In the optimization of the wave function, we employed the analytical energy gradient with respect to the Gaussian exponential parameters. In addition to the total nonrelativistic energies, we computed scalar relativistic corrections (mass-velocity and Darwin). With those added to the total energies, we estimated the dissociation energy of BH. The non-BO wave functions were also used to compute some expectation values involving operators dependent on the interparticle distances. PMID:19655858

  8. Zero-Point Fluctuations in the Nuclear Born-Oppenheimer Ground State

    Science.gov (United States)

    Zettili, Nouredine

    The small-amplitude oscillations of rigid nuclei around the equilibrium state are described by means of the nuclear Born-Oppenheimer (NBO) method. In this limit, the method is shown to give back the random phase approximation (RPA) equations of motion. The contribution of the zero-point fluctuations to the ground state are examined, and the NBO ground state energy derived is shown to be identical to the RPA ground state energy.

  9. Higher-order symplectic Born-Oppenheimer molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Niklasson, Anders [Los Alamos National Laboratory; Bock, Nicolas [Los Alamos National Laboratory; Challacombe, Matt [Los Alamos National Laboratory; Odell, Anders [RIT; Delin, Anna [RIT; Johansson, Borje [RIT

    2009-01-01

    The extended Lagrangian formulation of time-reversible Born-Oppenheimer molecular dynamics (TR-BOMD) enables the use of geometric integrators in the propagation of both the nuclear and the electronic degrees of freedom on the Born-Oppenheimer potential energy surface. Different symplectic integrators up to the 6th order have been adapted and optimized to TR-BOMD in the framework of ab initio self-consistent-field theory. It is shown how the accuracy can be significantly improved compared to a conventional Verlet integration at the same level of computational cost, in particular for the case of very high accuracy requirements.

  10. Analysis of the Time Reversible Born-Oppenheimer Molecular Dynamics

    CERN Document Server

    Lin, Lin; Shao, Sihong

    2013-01-01

    We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-consistent field iteration. In the linear response regime, we derive the stability condition as well as the accuracy of TRBOMD for computing physical properties such as the phonon frequency obtained from the molecular dynamic simulation. We connect and compare TRBOMD with the Car-Parrinello molecular dynamics in terms of accuracy and stability. We further discuss the accuracy of TRBOMD beyond the linear response regime for non-equilibrium dynamics of nuclei. Our results are demonstrated through numerical experiments using a simplified one dimensional model for Kohn-Sham density functional theory.

  11. Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics

    Directory of Open Access Journals (Sweden)

    Lin Lin

    2013-12-01

    Full Text Available We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-consistent field iteration. In the linear response regime, we derive the stability condition, as well as the accuracy of TRBOMD for computing physical properties, such as the phonon frequency obtained from the molecular dynamics simulation. We connect and compare TRBOMD with Car-Parrinello molecular dynamics in terms of accuracy and stability. We further discuss the accuracy of TRBOMD beyond the linear response regime for non-equilibrium dynamics of nuclei. Our results are demonstrated through numerical experiments using a simplified one-dimensional model for Kohn-Sham density functional theory.

  12. Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations.

    Science.gov (United States)

    Kedziera, Dariusz; Stanke, Monika; Bubin, Sergiy; Barysz, Maria; Adamowicz, Ludwik

    2006-08-28

    The Pauli approach to account for the mass-velocity and Darwin relativistic corrections has been applied to the formalism for quantum mechanical molecular calculations that does not assume the Born-Oppenheimer (BO) approximation regarding separability of the electronic and nuclear motions in molecular systems. The corrections are determined using the first order perturbation theory and are derived for the non-BO wave function of a diatomic system expressed in terms of explicitly correlated Gaussian functions with premultipliers in the form of even powers of the internuclear distance. As a numerical example we used calculations of the transition energies for pure vibrational states of the HD(+) ion. PMID:16965008

  13. Lowest vibrational states of 4He3He+: Non-Born-Oppenheimer calculations

    International Nuclear Information System (INIS)

    Very accurate quantum mechanical calculations of the first five vibrational states of the 4He3He+ molecular ion are reported. The calculations have been performed explicitly including the coupling of the electronic and nuclear motions [i.e., without assuming the Born-Oppenheimer (BO) approximation]. The nonrelativistic non-BO wave functions were used to calculate the α2 relativistic mass velocity, Darwin, and spin-spin interaction corrections. For the lowest vibrational transition, whose experimental energy is established with high precision, the calculated and the experimental results differ by only 0.16 cm-1

  14. Born-Oppenheimer description of two atoms in a combined oscillator and lattice trap

    DEFF Research Database (Denmark)

    Sørensen, Ole Søe; Mølmer, Klaus

    2012-01-01

    We analyze the quantum states of two identical bosons in a combined harmonic oscillator and periodic lattice trap in one spatial dimension. In the case of tight-binding and only nearest-neighbor tunneling, the equations of motion are conveniently represented in the momentum representation. We sho...... that in the case of strong attraction between the particles, the different time scales of relative and center-of-mass motions validate a separation of the problem similar to the Born-Oppenheimer approximation applied in the description of electronic and nuclear motions in molecules....

  15. Generalized extended Lagrangian Born-Oppenheimer molecular dynamics

    International Nuclear Information System (INIS)

    Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization prior to the force evaluations. The equations of motion are derived directly from the extended Lagrangian under the condition of an adiabatic separation between the nuclear and the electronic degrees of freedom. We show how this separation is automatically fulfilled and system independent. The generalized equations of motion require only one diagonalization per time step and are applicable to a broader range of materials with improved accuracy and stability compared to previous formulations

  16. Electric transition dipole moment in pre-Born-Oppenheimer molecular structure theory.

    Science.gov (United States)

    Simmen, Benjamin; Mátyus, Edit; Reiher, Markus

    2014-10-21

    This paper presents the calculation of the electric transition dipole moment in a pre-Born-Oppenheimer framework. Electrons and nuclei are treated equally in terms of the parametrization of the non-relativistic total wave function, which is written as a linear combination of basis functions constructed from explicitly correlated Gaussian functions and the global vector representation. The integrals of the electric transition dipole moment are derived corresponding to these basis functions in both the length and the velocity representation. The calculations are performed in laboratory-fixed Cartesian coordinates without relying on coordinates which separate the center of mass from the translationally invariant degrees of freedom. The effect of the overall motion is eliminated through translationally invariant integral expressions. The electric transition dipole moment is calculated between two rovibronic levels of the H2 molecule assignable to the lowest rovibrational states of the X (1)Σ(g)(+) and B (1)Σ(u)(+) electronic states in the clamped-nuclei framework. This is the first evaluation of this quantity in a full quantum mechanical treatment without relying on the Born-Oppenheimer approximation. PMID:25338879

  17. Adjustment of Born-Oppenheimer electronic wave functions to simplify close coupling calculations.

    Science.gov (United States)

    Buenker, Robert J; Liebermann, Heinz-Peter; Zhang, Yu; Wu, Yong; Yan, Lingling; Liu, Chunhua; Qu, Yizhi; Wang, Jianguo

    2013-04-30

    Technical problems connected with use of the Born-Oppenheimer clamped-nuclei approximation to generate electronic wave functions, potential energy surfaces (PES), and associated properties are discussed. A computational procedure for adjusting the phases of the wave functions, as well as their order when potential crossings occur, is presented which is based on the calculation of overlaps between sets of molecular orbitals and configuration interaction eigenfunctions obtained at neighboring nuclear conformations. This approach has significant advantages for theoretical treatments describing atomic collisions and photo-dissociation processes by means of ab initio PES, electronic transition moments, and nonadiabatic radial and rotational coupling matrix elements. It ensures that the electronic wave functions are continuous over the entire range of nuclear conformations considered, thereby greatly simplifying the process of obtaining the above quantities from the results of single-point Born-Oppenheimer calculations. The overlap results are also used to define a diabatic transformation of the wave functions obtained for conical intersections that greatly simplifies the computation of off-diagonal matrix elements by eliminating the need for complex phase factors. PMID:23345171

  18. Relativistic corrections to the non-Born-Oppenheimer energies of the lowest singlet Rydberg states of 3He and 4He.

    Science.gov (United States)

    Stanke, Monika; Kedziera, Dariusz; Bubin, Sergiy; Adamowicz, Ludwik

    2007-05-21

    In this work the authors present an approach to calculate the leading-order relativistic corrections for ground and excited states of helium isotopomers. In the calculations they used variational wave functions expanded in terms of explicitly correlated Gaussians obtained without assuming the Born-Oppenheimer approximation. PMID:17523809

  19. Potassium ground state scattering parameters and Born-Oppenheimer potentials from molecular spectroscopy

    CERN Document Server

    Falke, Stephan; Friebe, Jan; Riedmann, Matthias; Tiemann, Eberhard; Lisdat, Christian

    2008-01-01

    We present precision measurements with MHz uncertainty of the energy gap between asymptotic and well bound levels in the electronic ground state X $^1\\Sigma_{\\mathrm{g}}^+$ of the $^{39}$K$_2$ molecule. The molecules are prepared in a highly collimated particle beam and are interrogated in a $\\Lambda$-type excitation scheme of optical transitions to long range levels close to the asymptote of the ground state, using the electronically excited state A $^1\\Sigma^+_{\\rm u}$ as intermediate one. The transition frequencies are measured either by comparison with I$_2$ lines or by absolute measurements using a fs-frequency comb. The determined level energies were used together with Feshbach resonances from cold collisions of $^{39}$K and $^{40}$K reported from other authors to fit new ground state potentials. Precise scattering lengths are determined and tests of the validity of the Born-Oppenheimer approximation for the description of cold collisions at this level of precision are performed.

  20. Non-Born-Oppenheimer calculations of the pure vibrational spectrum of T₂ including relativistic corrections.

    Science.gov (United States)

    Stanke, Monika; Adamowicz, Ludwik

    2014-10-21

    We report very accurate calculations of the complete pure vibrational spectrum of the T2 molecule with an approach where the Born-Oppenheimer (BO) approximation is not assumed. As the considered states correspond to the zero total angular momentum, their non-BO wave functions are spherically symmetric and are expanded in terms of all-particle, one-center, spherically symmetric explicitly correlated Gaussian functions multiplied by even nonnegative powers of the internuclear distance. The nonrelativistic energies of the states obtained in the non-BO calculations are corrected for the relativistic effects of the order of α(2) (where α is the fine structure constant) calculated as expectation values of the operators representing these effects. PMID:25338891

  1. Born--Oppenheimer decomposition for quantum fields on quantum spacetimes

    CERN Document Server

    Giesel, Kristina; Thiemann, Thomas

    2009-01-01

    Quantum Field Theory on Curved Spacetime (QFT on CS) is a well established theoretical framework which intuitively should be a an extremely effective description of the quantum nature of matter when propagating on a given background spacetime. If one wants to take care of backreaction effects, then a theory of quantum gravity is needed. It is now widely believed that such a theory should be formulated in a non-perturbative and therefore background independent fashion. Hence, it is a priori a puzzle how a background dependent QFT on CS should emerge as a semiclassical limit out of a background independent quantum gravity theory. In this article we point out that the Born-Oppenheimer decomposition (BOD) of the Hilbert space is ideally suited in order to establish such a link, provided that the Hilbert space representation of the gravitational field algebra satisfies an important condition. If the condition is satisfied, then the framework of QFT on CS can be, in a certain sense, embedded into a theory of quantu...

  2. Complete α2 relativistic corrections to the pure vibrational non-Born-Oppenheimer energies of HeH+

    International Nuclear Information System (INIS)

    We report the implementation of the complete set of the lowest-order relativistic corrections of the order of α2 (where α is the fine structure constant) for calculating vibrational states of diatomic molecular systems within the framework that does not assume the Born-Oppenheimer approximation. To test the accuracy of the approach we have performed calculations for all rotationless vibrational states (also called pure vibrational states or S states) of the HeH+ ion in the ground electronic state. For the lowest transitions, where very precise experimental results are available, an excellent agreement with the experimental values has been achieved

  3. Non-Born-Oppenheimer self-consistent field calculations with cubic scaling

    Energy Technology Data Exchange (ETDEWEB)

    Moncada, Felix, E-mail: areyesv@unal.edu.co [Departamento de Quimica, Universidad Nacional de Colombia, Av. Cra. 30 45-03, Bogota (Colombia); Posada, Edwin [Departamento de Quimica, Universidad Nacional de Colombia, Av. Cra. 30 45-03, Bogota (Colombia); Flores-Moreno, Roberto [Departamento de Quimica, Universidad de Guadalajara, Blvd. Marcelino Garcia Barragan 1421, Guadalajara Jal., C.P. 44430 (Mexico); Reyes, Andres [Departamento de Quimica, Universidad Nacional de Colombia, Av. Cra. 30 45-03, Bogota (Colombia)

    2012-05-25

    Highlights: Black-Right-Pointing-Pointer It is possible to perform cubic-scaling Non-Born-Oppenheimer calculations. Black-Right-Pointing-Pointer The errors introduced by the approximations used in this methodology are small. Black-Right-Pointing-Pointer This method makes possible calculations of molecules with more than a hundred atoms. - Abstract: An efficient nuclear molecular orbital methodology is presented. This approach combines an auxiliary density functional theory for electrons (ADFT) and a localized Hartree product (LHP) representation for the nuclear wave function. A series of test calculations conducted on small molecules exposed that energy and geometry errors introduced by the use of ADFT and LHP approximations are small and comparable to those obtained by the use of electronic ADFT. In addition, sample calculations performed on (HF){sub n} chains disclosed that the combined ADFT/LHP approach scales cubically with system size (n) as opposed to the quartic scaling of Hartree-Fock/LHP or DFT/LHP methods. Even for medium size molecules the improved scaling of the ADFT/LHP approach resulted in speedups of at least 5x with respect to Hartree-Fock/LHP calculations. The ADFT/LHP method opens up the possibility of studying nuclear quantum effects on large size systems that otherwise would be impractical.

  4. Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersections

    Science.gov (United States)

    Meek, Garrett A.; Levine, Benjamin G.

    2016-05-01

    We demonstrate that though exact in principle, the expansion of the total molecular wave function as a sum over adiabatic Born-Oppenheimer (BO) vibronic states makes inclusion of the second-derivative nonadiabatic energy term near conical intersections practically problematic. In order to construct a well-behaved molecular wave function that has density at a conical intersection, the individual BO vibronic states in the summation must be discontinuous. When the second-derivative nonadiabatic terms are added to the Hamiltonian, singularities in the diagonal BO corrections (DBOCs) of the individual BO states arise from these discontinuities. In contrast to the well-known singularities in the first-derivative couplings at conical intersections, these singularities are non-integrable, resulting in undefined DBOC matrix elements. Though these singularities suggest that the exact molecular wave function may not have density at the conical intersection point, there is no physical basis for this constraint. Instead, the singularities are artifacts of the chosen basis of discontinuous functions. We also demonstrate that continuity of the total molecular wave function does not require continuity of the individual adiabatic nuclear wave functions. We classify nonadiabatic molecular dynamics methods according to the constraints placed on wave function continuity and analyze their formal properties. Based on our analysis, it is recommended that the DBOC be neglected when employing mixed quantum-classical methods and certain approximate quantum dynamical methods in the adiabatic representation.

  5. Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersections.

    Science.gov (United States)

    Meek, Garrett A; Levine, Benjamin G

    2016-05-14

    We demonstrate that though exact in principle, the expansion of the total molecular wave function as a sum over adiabatic Born-Oppenheimer (BO) vibronic states makes inclusion of the second-derivative nonadiabatic energy term near conical intersections practically problematic. In order to construct a well-behaved molecular wave function that has density at a conical intersection, the individual BO vibronic states in the summation must be discontinuous. When the second-derivative nonadiabatic terms are added to the Hamiltonian, singularities in the diagonal BO corrections (DBOCs) of the individual BO states arise from these discontinuities. In contrast to the well-known singularities in the first-derivative couplings at conical intersections, these singularities are non-integrable, resulting in undefined DBOC matrix elements. Though these singularities suggest that the exact molecular wave function may not have density at the conical intersection point, there is no physical basis for this constraint. Instead, the singularities are artifacts of the chosen basis of discontinuous functions. We also demonstrate that continuity of the total molecular wave function does not require continuity of the individual adiabatic nuclear wave functions. We classify nonadiabatic molecular dynamics methods according to the constraints placed on wave function continuity and analyze their formal properties. Based on our analysis, it is recommended that the DBOC be neglected when employing mixed quantum-classical methods and certain approximate quantum dynamical methods in the adiabatic representation. PMID:27179473

  6. Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of D2 with including relativistic corrections.

    Science.gov (United States)

    Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik

    2011-08-21

    In this work we report very accurate variational calculations of the complete pure vibrational spectrum of the D(2) molecule performed within the framework where the Born-Oppenheimer (BO) approximation is not assumed. After the elimination of the center-of-mass motion, D(2) becomes a three-particle problem in this framework. As the considered states correspond to the zero total angular momentum, their wave functions are expanded in terms of all-particle, one-center, spherically symmetric explicitly correlated Gaussian functions multiplied by even non-negative powers of the internuclear distance. The nonrelativistic energies of the states obtained in the non-BO calculations are corrected for the relativistic effects of the order of α(2) (where α = 1/c is the fine structure constant) calculated as expectation values of the operators representing these effects. PMID:21861559

  7. Darwin and mass-velocity relativistic corrections in the non-Born-Oppenheimer calculations of pure vibrational states of H2.

    Science.gov (United States)

    Kedziera, Dariusz; Stanke, Monika; Bubin, Sergiy; Barysz, Maria; Adamowicz, Ludwik

    2006-07-01

    The Darwin and mass-velocity relativistic corrections have been calculated for all pure vibrational states of the H2 using the perturbation theory and very accurate variational wave functions obtained without assuming the Born-Oppenheimer (BO) approximation. Expansions in terms of explicitly correlated Gaussians with premultipliers in the form of even powers of the internuclear distance were used for the wave functions. With the inclusion of the two relativistic corrections to the non-BO energies the transition energies for the highest states agree more with the experimental results. PMID:16863309

  8. Monte Carlo calculation of the Born-Oppenheimer potential between two helium atoms

    International Nuclear Information System (INIS)

    Fully correlated Hylleraas-type electronic wave functions and a biased-selection Monte Carlo method have been used to find a rigorous upper bound to the Born-Oppenheimer potential between two helium atoms. The potential agrees with the experimental results of Burgmans, Farrar, and Lee (BFL) to within 1.4 Monte Carlo standard deviations for all nuclear separation distances calculated (4.5--15.0a/sub B/). At the potential minimum of 5.6a/sub B/ this bound (-7.10 +- 0.30 Ry) is slightly below the BFL value of -6.70 Ry

  9. Monte Carlo calculation of the Born-Oppenheimer potential between two helium atoms

    Energy Technology Data Exchange (ETDEWEB)

    Lowther, R.E.; Coldwell, R.L.

    1980-07-01

    Fully correlated Hylleraas-type electronic wave functions and a biased-selection Monte Carlo method have been used to find a rigorous upper bound to the Born-Oppenheimer potential between two helium atoms. The potential agrees with the experimental results of Burgmans, Farrar, and Lee (BFL) to within 1.4 Monte Carlo standard deviations for all nuclear separation distances calculated (4.5--15.0a/sub B/). At the potential minimum of 5.6a/sub B/ this bound (-7.10 +- 0.30 Ry) is slightly below the BFL value of -6.70 Ry.

  10. Heavy Element Effects in the Diagonal Born-Oppenheimer Correction within a Relativistic Spin-Free Hamiltonian.

    Science.gov (United States)

    Imafuku, Yuji; Abe, Minori; Schmidt, Michael W; Hada, Masahiko

    2016-04-01

    Methodologies beyond the Born-Oppenheimer (BO) approximation are nowadays important to explain high precision spectroscopic measurements. Most previous evaluations of the BO correction are, however, focused on light-element molecules and based on a nonrelativistic Hamiltonian, so no information about the BO approximation (BOA) breakdown in heavy-element molecules is available. The present work is the first to investigate the BOA breakdown for the entire periodic table, by considering scalar relativistic effects in the Diagonal BO correction (DBOC). In closed shell atoms, the relativistic EDBOC scales as Z(1.25) and the nonrelativistic EDBOC scales as Z(1.17), where Z is the atomic number. Hence, we found that EDBOC becomes larger in heavy element atoms and molecules, and the relativistic EDBOC increases faster than nonrelativistic EDBOC. We have further investigated the DBOC effects on properties such as potential energy curves, spectroscopic parameters, and various energetic properties. The DBOC effects for these properties are mostly affected by the lightest atom in the molecule. Hence, in X2 or XAt molecule (X = H, Li, Na, K, Rb, and Cs) the effect of DBOC systematically decreases when X becomes heavier but in HX molecules, the effect of DBOC seems relatively similar among all the molecules. PMID:27003510

  11. Functional representation for the born-oppenheimer diagonal correction and born-huang adiabatic potential energy surfaces for isotopomers of H3.

    Science.gov (United States)

    Mielke, Steven L; Schwenke, David W; Schatz, George C; Garrett, Bruce C; Peterson, Kirk A

    2009-04-23

    Multireference configuration interaction (MRCI) calculations of the Born-Oppenheimer diagonal correction (BODC) for H(3) were performed at 1397 symmetry-unique configurations using the Handy-Yamaguchi-Schaefer approach; isotopic substitution leads to 4041 symmetry-unique configurations for the DH(2) mass combination. These results were then fit to a functional form that permits calculation of the BODC for any combination of isotopes. Mean unsigned fitting errors on a test grid of configurations not included in the fitting process were 0.14, 0.12, and 0.65 cm(-1) for the H(3), DH(2), and MuH(2) isotopomers, respectively. This representation can be combined with any Born-Oppenheimer potential energy surface (PES) to yield Born-Huang (BH) PESs; herein, we choose the CCI potential energy surface, the uncertainties of which ( approximately 0.01 kcal/mol) are much smaller than the magnitude of the BODC. Fortran routines to evaluate these BH surfaces are provided. Variational transition state theory calculations are presented comparing thermal rate constants for reactions on the BO and BH surfaces to provide an initial estimate of the significance of the diagonal correction for the dynamics. PMID:19290604

  12. On the inclusion of the diagonal Born-Oppenheimer correction in surface hopping methods

    CERN Document Server

    Gherib, Rami; Ryabinkin, Ilya G; Izmaylov, Artur F

    2016-01-01

    The diagonal Born-Oppenheimer correction (DBOC) stems from the diagonal second derivative coupling term in the adiabatic representation, and it can have an arbitrary large magnitude when a gap between neighbouring Born-Oppenheimer (BO) potential energy surfaces (PESs) is closing. Nevertheless, DBOC is typically neglected in mixed quantum-classical methods of simulating nonadiabatic dynamics (e.g., fewest-switch surface hopping (FSSH) method). A straightforward addition of DBOC to BO PESs in the FSSH method, FSSH+D, has been shown to lead to numerically much inferior results for models containing conical intersections. More sophisticated variation of the DBOC inclusion, phase-space surface-hopping (PSSH) was more successful than FSSH+D but on model problems without conical intersections. This work comprehensively assesses the role of DBOC in nonadiabatic dynamics of two electronic state problems and the performance of FSSH, FSSH+D, and PSSH methods in variety of one- and two-dimensional models. Our results sho...

  13. Deviations from Born-Oppenheimer mass scaling in spectroscopy and ultracold molecular physics

    CERN Document Server

    Lutz, Jesse J

    2016-01-01

    We investigate Born-Oppenheimer breakdown (BOB) effects (beyond the usual mass scaling) for the electronic ground states of a series of homonuclear and heteronuclear alkali-metal diatoms, together with the Sr$_2$ and Yb$_2$ diatomics. Several widely available electronic structure software packages are used to calculate the leading contributions to the total isotope shift for commonly occurring isotopologs of each species. Computed quantities include diagonal Born-Oppenheimer corrections (mass shifts) and isotopic field shifts. Mass shifts dominate for light nuclei up to and including K, but field shifts contribute significantly for Rb and Sr and are dominant for Yb. We compare the {\\em ab initio} mass-shift functions for Li$_2$, LiK and LiRb with spectroscopically derived ground-state BOB functions from the literature. We find good agreement in the values of the functions for LiK and LiRb at their equilibrium geometries, but significant disagreement with the shapes of the functions for all 3 systems. The diff...

  14. Orbit-orbit relativistic corrections to the pure vibrational non-Born-Oppenheimer energies of H(2).

    Science.gov (United States)

    Stanke, Monika; Kedziera, Dariusz; Bubin, Sergiy; Molski, Marcin; Adamowicz, Ludwik

    2008-03-21

    We report the derivation of the orbit-orbit relativistic correction for calculating pure vibrational states of diatomic molecular systems with sigma electrons within the framework that does not assume the Born-Oppenheimer (BO) approximation. The correction is calculated as the expectation value of the orbit-orbit interaction operator with the non-BO wave function expressed in terms of explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance. With that we can now calculate the complete relativistic correction of the order of alpha(2) (where alpha=1/c). The new algorithm is applied to determine the full set of the rotationless vibrational levels and the corresponding transition frequencies of the H(2) molecule. The results are compared with the previous calculations, as well as with the frequencies obtained from the experimental spectra. The comparison shows the need to include corrections higher than second order in alpha to further improve the agreement between the theory and the experiment. PMID:18361577

  15. The post-Born-Oppenheimer regime: dynamics of electronic motion in molecules by attosecond few-cycle spectroscopy

    International Nuclear Information System (INIS)

    Dynamics of electronic motion when the nuclei are clamped is discussed and shown to be always described as a superposition of adiabatic electronic states. These states are stationary when the nuclei are clamped but their superposition leads to multiply periodic motion where the natural frequencies are the differences in the energies of the adiabatic electronic states. When one or more of the frequencies are low and the atoms are allowed to move, the electronic rearrangement is commensurate with the motion of the nuclei. This is the usual breakdown of the Born-Oppenheimer approximation. But when the electronic frequencies are higher there is an electronic motion before the nuclei move. The motion can be demonstrated through expectation values such as the multipole moments of the charge distribution. Such superposition states will be excited when the laser pulse width in energy exceeds the spacings of the states. For low-lying valence excited or low Rydberg states this requires a femtosecond or shorter laser pulse. Since the carrier frequency has to be comparable to the excitation energy, the required laser pulses must span only a few cycles.

  16. Elimination of the Translational Kinetic Energy Contamination in pre-Born-Oppenheimer Calculations

    CERN Document Server

    Simmen, Benjamin; Reiher, Markus

    2012-01-01

    In this paper we present a simple strategy for the elimination of the translational kinetic energy contamination of the total energy in pre-Born--Oppenheimer calculations carried out in laboratory-fixed Cartesian coordinates (LFCCs). The simple expressions for the coordinates and the operators are thus preserved throughout the calculations, while the mathematical form and the parametrisation of the basis functions are chosen so that the translational and rotational invariances are respected. The basis functions are constructed using explicitly correlated Gaussian functions (ECGs) and the global vector representation. First, we observe that it is not possible to parametrise the ECGs so that the system is at rest in LFCCs and at the same time the basis functions are square-integrable with a non-vanishing norm. Then, we work out a practical strategy to circumvent this problem by making use of the properties of the linear transformation between the LFCCs and translationally invariant and center-of-mass Cartesian ...

  17. Electric Transition Dipole Moment in pre-Born-Oppenheimer Molecular Structure Theory

    CERN Document Server

    Simmen, Benjamin; Reiher, Markus

    2014-01-01

    This paper presents the calculation of the electric transition dipole moment in a pre-Born-Oppenheimer framework. Electrons and nuclei are treated equally in terms of the parametrization of the non-relativistic total wave function, which is written as a linear combination of basis functions constructed with explicitly correlated Gaussian functions and the global vector representation. The integrals of the electric transition dipole moment are derived corresponding to these basis functions in both the length and the velocity representation. The complete derivation and the calculations are performed in laboratory-fixed Cartesian coordinates without relying on coordinates which separate the center of mass from the translationally invariant degrees of freedom. The effect of the overall motion is eliminated via translationally invariant integral expressions. As a numerical example the electric transition dipole moment is calculated between two rovibronic levels of the H2 molecule assignable to the lowest rovibrati...

  18. On the existence of the optimal order for wavefunction extrapolation in Born-Oppenheimer molecular dynamics

    CERN Document Server

    Fang, Jun; Song, Haifeng; Wang, Han

    2016-01-01

    Wavefunction extrapolation greatly reduces the number of self-consistent field (SCF) iterations and thus the overall computational cost of Born-Oppenheimer molecular dynamics (BOMD) that is based on the Kohn-Sham density functional theory. Going against the intuition that the higher order of extrapolation possesses a better accuracy, we demonstrate, from both theoretical and numerical perspectives, that the extrapolation accuracy firstly increases and then decreases with respect to the order, and an optimal extrapolation order in terms of minimal number of SCF iterations always exists. We also prove that the optimal order tends to be larger when using larger MD time steps or more strict SCF convergence criteria. By example BOMD simulations of a solid copper system, we show that the optimal extrapolation order covers a broad range when varying the MD time step or the SCF convergence criterion. Therefore, we suggest the necessity for BOMD simulation packages to open the user interface and to provide more choice...

  19. Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene

    International Nuclear Information System (INIS)

    The initial chemical events that occur during the shock compression of liquid phenylacetylene have been investigated using self-consistent tight binding molecular dynamics simulations. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism enabled us to compute microcanonical trajectories with precise conservation of the total energy. Our simulations revealed that the first density-increasing step under shock compression arises from the polymerization of phenylacetylene molecules at the acetylene moiety. The application of electronic structure-based molecular dynamics with long-term conservation of the total energy enabled us to identify electronic signatures of reactivity via monitoring changes in the HOMO-LUMO gap, and to capture directly adiabatic shock heating, transient non-equilibrium states, and changes in temperature arising from exothermic chemistry in classical molecular dynamics trajectories

  20. Diagonalization of multicomponent wave equations with a Born-Oppenheimer example

    Energy Technology Data Exchange (ETDEWEB)

    Weigert, S.; Littlejohn, R.G. (Department of Physics and Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720 (United States))

    1993-05-01

    A general method to decouple multicomponent linear wave equations is presented. First, the Weyl calculus is used to transform operator relations into relations between [ital c]-number valued matrices. Then it is shown that the symbol representing the wave operator can be diagonalized systematically up to arbitrary order in an appropriate expansion parameter. After transforming the symbols back to operators, the original problem is reduced to solving a set of linear uncoupled [ital scalar] wave equations. The procedure is exemplified for a particle with a Born-Oppenheimer-type Hamiltonian valid through second order in [h bar]. The resulting effective scalar Hamiltonians are seen to contain an additional velocity-dependent potential. This contribution has not been reported in recent studies investigating the adiabatic motion of a neutral particle moving in an inhomogeneous magnetic field. Finally, the relation of the general method to standard quantum-mechanical perturbation theory is discussed.

  1. On the inclusion of the diagonal Born-Oppenheimer correction in surface hopping methods

    Science.gov (United States)

    Gherib, Rami; Ye, Liyuan; Ryabinkin, Ilya G.; Izmaylov, Artur F.

    2016-04-01

    The diagonal Born-Oppenheimer correction (DBOC) stems from the diagonal second derivative coupling term in the adiabatic representation, and it can have an arbitrary large magnitude when a gap between neighbouring Born-Oppenheimer (BO) potential energy surfaces (PESs) is closing. Nevertheless, DBOC is typically neglected in mixed quantum-classical methods of simulating nonadiabatic dynamics (e.g., fewest-switch surface hopping (FSSH) method). A straightforward addition of DBOC to BO PESs in the FSSH method, FSSH+D, has been shown to lead to numerically much inferior results for models containing conical intersections. More sophisticated variation of the DBOC inclusion, phase-space surface-hopping (PSSH) was more successful than FSSH+D but on model problems without conical intersections. This work comprehensively assesses the role of DBOC in nonadiabatic dynamics of two electronic state problems and the performance of FSSH, FSSH+D, and PSSH methods in variety of one- and two-dimensional models. Our results show that the inclusion of DBOC can enhance the accuracy of surface hopping simulations when two conditions are simultaneously satisfied: (1) nuclei have kinetic energy lower than DBOC and (2) PESs are not strongly nonadiabatically coupled. The inclusion of DBOC is detrimental in situations where its energy scale becomes very high or even diverges, because in these regions PESs are also very strongly coupled. In this case, the true quantum formalism heavily relies on an interplay between diagonal and off-diagonal nonadiabatic couplings while surface hopping approaches treat diagonal terms as PESs and off-diagonal ones stochastically.

  2. Topological and AIM analyses beyond the Born-Oppenheimer paradigm: New opportunities

    CERN Document Server

    Goli, Mohammad

    2014-01-01

    The multi-component quantum theory of atoms in molecules (MC-QTAIM) analysis is done on methane, ethylene, acetylene and benzene as selected basic hydrocarbons. This is the first report on applying the MC-QTAIM analysis on polyatomic species. In order to perform the MC-QTAIM analysis, at first step the nuclear-electronic orbital method at Hartree-Fock level (NEO-HF) is used as a non-Born-Oppenheimer (nBO) ab initio computational procedure assuming both electrons and protons as quantum waves while carbon nuclei as point charges in these systems. The ab initio calculations proceed substituting all the protons of each species first with deuterons and then tritons. At the next step, the derived nBO wavefunctions are used for the "atoms in molecules" (AIM) analysis. The results of topological analysis and integration of atomic properties demonstrate that the MC-QTAIM is capable of deciphering the underlying AIM structure of all the considered species. Also, the results of the analysis for each isotopic composition...

  3. On the existence of the optimal order for wavefunction extrapolation in Born-Oppenheimer molecular dynamics

    Science.gov (United States)

    Fang, Jun; Gao, Xingyu; Song, Haifeng; Wang, Han

    2016-06-01

    Wavefunction extrapolation greatly reduces the number of self-consistent field (SCF) iterations and thus the overall computational cost of Born-Oppenheimer molecular dynamics (BOMD) that is based on the Kohn-Sham density functional theory. Going against the intuition that the higher order of extrapolation possesses a better accuracy, we demonstrate, from both theoretical and numerical perspectives, that the extrapolation accuracy firstly increases and then decreases with respect to the order, and an optimal extrapolation order in terms of minimal number of SCF iterations always exists. We also prove that the optimal order tends to be larger when using larger MD time steps or more strict SCF convergence criteria. By example BOMD simulations of a solid copper system, we show that the optimal extrapolation order covers a broad range when varying the MD time step or the SCF convergence criterion. Therefore, we suggest the necessity for BOMD simulation packages to open the user interface and to provide more choices on the extrapolation order. Another factor that may influence the extrapolation accuracy is the alignment scheme that eliminates the discontinuity in the wavefunctions with respect to the atomic or cell variables. We prove the equivalence between the two existing schemes, thus the implementation of either of them does not lead to essential difference in the extrapolation accuracy.

  4. Efficient parallel linear scaling construction of the density matrix for Born-Oppenheimer molecular dynamics.

    Science.gov (United States)

    Mniszewski, S M; Cawkwell, M J; Wall, M E; Mohd-Yusof, J; Bock, N; Germann, T C; Niklasson, A M N

    2015-10-13

    We present an algorithm for the calculation of the density matrix that for insulators scales linearly with system size and parallelizes efficiently on multicore, shared memory platforms with small and controllable numerical errors. The algorithm is based on an implementation of the second-order spectral projection (SP2) algorithm [ Niklasson, A. M. N. Phys. Rev. B 2002 , 66 , 155115 ] in sparse matrix algebra with the ELLPACK-R data format. We illustrate the performance of the algorithm within self-consistent tight binding theory by total energy calculations of gas phase poly(ethylene) molecules and periodic liquid water systems containing up to 15,000 atoms on up to 16 CPU cores. We consider algorithm-specific performance aspects, such as local vs nonlocal memory access and the degree of matrix sparsity. Comparisons to sparse matrix algebra implementations using off-the-shelf libraries on multicore CPUs, graphics processing units (GPUs), and the Intel many integrated core (MIC) architecture are also presented. The accuracy and stability of the algorithm are illustrated with long duration Born-Oppenheimer molecular dynamics simulations of 1000 water molecules and a 303 atom Trp cage protein solvated by 2682 water molecules. PMID:26574255

  5. A Priori Estimation of the Resolvent on Approximation of Born-Oppenheimer

    Directory of Open Access Journals (Sweden)

    Sabria B. Mentri

    2007-01-01

    Full Text Available In this study, we estimate the resolvent of the two bodies Shrodinger operator perturbed by a potential of Coulombian type on Hilbert space when h tends to zero. Using the Feschbach method, we first distorted it and then reduced it to a diagonal matrix. We considered a case where two energy levels cross in the classical forbidden region. Under the assumption that the second energy level admits a non degenerate point well and virial conditions on the others levels, a good estimate of the resolvent were observed.

  6. Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization

    OpenAIRE

    Souvatzis, Petros; Niklasson, Anders M. N.

    2013-01-01

    We present an efficient general approach to first principles molecular dynamics simulations based on extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization. The reduction of the optimization requirement reduces the computational cost to a minimum, but without causing any significant loss of accuracy or longterm energy drift. The optimization-free first principles molecular dynamics requires only one single diagonalization per time ...

  7. Exact non-Born-Oppenheimer wave functions for three-particle Hookean systems with arbitrary masses

    International Nuclear Information System (INIS)

    A Hookean model of a three-body problem for particles with arbitrary masses and charges where two of them interact with each other through a Coulomb potential and with the third through a harmonic potential is presented. It is shown that a condition relating the masses to the harmonic coupling constants must be satisfied in order to render this problem separable. A general exact analytic solution written in terms of the relative interparticle coordinates is given as well as general expressions for the total and binding energies of this three-body system. We apply these results to examine electronic, muonic, antiprotonic, and pionic families of non-Born-Oppenheimer Hookean systems. The first contains the atoms or atomic ions: Ps-(e+e-e-), H-(p+e-e-), D-(d+e-e-), T-(p+e-e-), 4He(he+2e-e-), and the following molecular ions: Ps2+(e-e+e+), H2+(e-p+p+), HD+(e-d+p+), HT+(e-t+p+), DT+(e-d+t+), D2+(e-d+d+), T2+(e-t+t+). The muonic and antiprotonic families are similar to the electronic ones except that the species are formed replacing e- by μ- or p-. The pionic family comprises exotic atoms containing at least one pion. We also apply these results to two-electron three-dimensional spherical quantum dots and for these systems we examine the effect of electronic correlation, particularly on the singlet-triplet transitions and on the collective motion of the electrons and center of mass leading to ''floppy''dynamics

  8. Perspectives and Current the Development of Non-Born-Oppenheimer Atomic and Molecular Quantum Mechanical Variational Calculations using Explicitly Correlated Gaussian Basis Functions

    Science.gov (United States)

    Sharkey, Keeper L.; Adamowicz Team

    2014-03-01

    The development of highly accurate theoretical quantum mechanics models for atomic and molecular calculations is crucial for the verification of the results of high-resolution experimental spectroscopy. High accuracy in the calculations can be achieved by not assuming the Born-Oppenheimer approximation (non-BO) and by using the variational principle. The non-relativistic Hamiltonian describing the internal state of the considered system used in the approach is obtained by separating out the center-of-mass motion from the laboratory frame Hamiltonian. The wave functions used in the calculations are expanded in terms of explicitly correlated Gaussian (ECG) functions. The optimization of the Gaussian non-linear parameters is aided by the analytical energy gradient determined with respect to these parameters. Examples of some very accurate calculations of small atoms and diatomic molecules will be presented. The presentation will also include a discussion of the extension of the approach to perform non-BO calculations of bound states of small triatomic molecules (e.g. H 3 +). Acknowledgements go to Ludwik Adamowicz for guidance and NSF for funding (DGE1-1143953).

  9. Constructing ab initio and empirical potential energy surfaces for water Infrared spectrum; Vibrational and rotational energy levels; Born- Oppenheimer surface

    CERN Document Server

    Kain, J S

    2001-01-01

    The infrared spectrum of water is possibly one of the most well studied and yet portions of it are still poorly understood. Recently, significant advances have been made in assigning water spectra using variational nuclear calculations. The major factor determining the accuracy of ro-vibrational spectra of water is the accuracy of the underlying Potential Energy Surface. Even the most accurate ab initio Potential Energy Surface does not reproduce the Born-Oppenheimer surface to sufficient accuracy for spectroscopic studies. Furthermore, effects beyond this model such as the adiabatic correction, the relativistic correction and the non-adiabatic correction have to be considered. This thesis includes a discussion on how the relativistic correction was calculated, for the water molecule, from first-order perturbation theory. The relativistic correction improved vibrational stretching motion while making the prediction of the bending modes far worse. For rotational motion the relativistic effect had an increasing...

  10. Born Oppenheimer Molecular Dynamics calculation of the νO-H IR spectra for acetic acid cyclic dimers

    International Nuclear Information System (INIS)

    Both ab initio molecular dynamics simulations based on the Born-Oppenheimer approach calculations and a quantum theoretical model are used in order to study the IR spectrum of the acetic acid dimer in the gas phase. The theoretical model is taking into account the strong anharmonic coupling, Davydov coupling, multiple Fermi resonances between the first harmonics of some bending modes and the first excited state of the symmetric combination of the two vO-H modes and the quantum direct and indirect relaxation. The IR spectra obtained from DFT-based molecular dynamics is compared with our theoretical lineshape and with experiment. Note that in a previous work we have shown that our approach reproduces satisfactorily the main futures of the IR experimental lineshapes of the acetic acid dimer [Mohamed el Amine Benmalti, Paul Blaise, H. T. Flakus, Olivier Henri-Rousseau, Chem Phys, 320(2006) 267-274.

  11. Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections.

    Science.gov (United States)

    Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

    2015-10-14

    Using a simple model Hamiltonian, the three correction terms for Born-Oppenheimer (BO) breakdown, the adiabatic diagonal correction (DC), the first-derivative momentum non-adiabatic correction (FD), and the second-derivative kinetic-energy non-adiabatic correction (SD), are shown to all contribute to thermodynamic and spectroscopic properties as well as to thermal non-diabatic chemical reaction rates. While DC often accounts for >80% of thermodynamic and spectroscopic property changes, the commonly used practice of including only the FD correction in kinetics calculations is rarely found to be adequate. For electron-transfer reactions not in the inverted region, the common physical picture that diabatic processes occur because of surface hopping at the transition state is proven inadequate as the DC acts first to block access, increasing the transition state energy by (ℏω)(2)λ/16J(2) (where λ is the reorganization energy, J the electronic coupling and ω the vibration frequency). However, the rate constant in the weakly-coupled Golden-Rule limit is identified as being only inversely proportional to this change rather than exponentially damped, owing to the effects of tunneling and surface hopping. Such weakly-coupled long-range electron-transfer processes should therefore not be described as "non-adiabatic" processes as they are easily described by Born-Huang ground-state adiabatic surfaces made by adding the DC to the BO surfaces; instead, they should be called just "non-Born-Oppenheimer" processes. The model system studied consists of two diabatic harmonic potential-energy surfaces coupled linearly through a single vibration, the "two-site Holstein model". Analytical expressions are derived for the BO breakdown terms, and the model is solved over a large parameter space focusing on both the lowest-energy spectroscopic transitions and the quantum dynamics of coherent-state wavepackets. BO breakdown is investigated pertinent to: ammonia inversion, aromaticity

  12. Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H +H2 reaction

    Science.gov (United States)

    Mielke, Steven L.; Schwenke, David W.; Peterson, Kirk A.

    2005-06-01

    We present a detailed ab initio study of the effect that the Born-Oppenheimer diagonal correction (BODC) has on the saddle-point properties of the H3 system and its isotopomers. Benchmark values are presented that are estimated to be within 0.1cm-1 of the complete configuration-interaction limit. We consider the basis set and correlation treatment requirements for accurate BODC calculations, and both are observed to be more favorable than for the Born-Oppenheimer energies. The BODC raises the H+H2 barrier height by 0.1532kcal/mol and slightly narrows the barrier—with the imaginary frequency increasing by ˜2%.

  13. Functional Representation for the Born-Oppenheimer Diagonal Correction and Born-Huang Adiabatic Potential Energy Surfaces for Isotopomers of H3

    Energy Technology Data Exchange (ETDEWEB)

    Mielke, Steven L; Schwenke, David; Schatz, George C; Garrett, Bruce C; Peterson, Kirk A

    2009-04-23

    Multireference configuration interaction (MRCI) calculations of the Born-Oppenheimer diagonal correction (BODC) for H3 were performed at 1397 symmetry-unique configurations using the Born-Handy approach; isotopic substitution leads to 4041 symmetry-unique configurations for the DH2 mass combination. These results were then fit to a functional form that permits calculation of the BODC for any combination of isotopes. Mean unsigned fitting errors on a test grid of configurations not included in the fitting process were 0.14, 0.12, and 0.65 cm-1 for the H3, DH2, and MuH2 isotopomers, respectively. This representation can be combined with any Born-Oppenheimer potential energy surface (PES) to yield Born-Huang (BH) PESs; herein we choose the CCI potential energy surface, the uncertainties of which (~0.01 kcal/mol) are much smaller than the magnitude of the BODC. FORTRAN routines to evaluate these BH surfaces are provided. Variational transition state theory calculations are presented comparing thermal rate constants for reactions on the BO and BH surfaces to provide an initial estimate of the significance of the diagonal correction for the dynamics.

  14. Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: Non-uniqueness of density-derived molecular structure

    Energy Technology Data Exchange (ETDEWEB)

    Ludena, E. V. [Centro de Quimica, Instituto Venezolano de Investigaciones Cientificas, IVIC, Apartado 21827, Caracas 1020-A (Venezuela, Bolivarian Republic of); Echevarria, L. [Departamento de Quimica, Universidad Simon Bolivar, USB, Sartenejas, Caracas (Venezuela, Bolivarian Republic of); Lopez, X.; Ugalde, J. M. [Kimika Fakultatea, Euskal Herriko Unibertsitatea, Posta Kutxa 1072, 20080 Donostia, Euskadi (Spain)

    2012-02-28

    We consider the calculation of non-Born-Oppenheimer, nBO, one-particle densities for both electrons and nuclei. We show that the nBO one-particle densities evaluated in terms of translationally invariant coordinates are independent of the wavefunction describing the motion of center of mass of the whole system. We show that they depend, however, on an arbitrary reference point from which the positions of the vectors labeling the particles are determined. We examine the effect that this arbitrary choice has on the topology of the one-particle density by selecting the Hooke-Calogero model of a three-body system for which expressions for the one-particle densities can be readily obtained in analytic form. We extend this analysis to the one-particle densities obtained from full Coulomb interaction wavefunctions for three-body systems. We conclude, in view of the fact that there is a close link between the choice of the reference point and the topology of one-particle densities that the molecular structure inferred from the topology of these densities is not unique. We analyze the behavior of one-particle densities for the Hooke-Calogero Born-Oppenheimer, BO, wavefunction and show that topological transitions are also present in this case for a particular mass value of the light particles even though in the BO regime the nuclear masses are infinite. In this vein, we argue that the change in topology caused by variation of the mass ratio between light and heavy particles does not constitute a true indication in the nBO regime of the emergence of molecular structure.

  15. Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: Non-uniqueness of density-derived molecular structure

    International Nuclear Information System (INIS)

    We consider the calculation of non-Born-Oppenheimer, nBO, one-particle densities for both electrons and nuclei. We show that the nBO one-particle densities evaluated in terms of translationally invariant coordinates are independent of the wavefunction describing the motion of center of mass of the whole system. We show that they depend, however, on an arbitrary reference point from which the positions of the vectors labeling the particles are determined. We examine the effect that this arbitrary choice has on the topology of the one-particle density by selecting the Hooke-Calogero model of a three-body system for which expressions for the one-particle densities can be readily obtained in analytic form. We extend this analysis to the one-particle densities obtained from full Coulomb interaction wavefunctions for three-body systems. We conclude, in view of the fact that there is a close link between the choice of the reference point and the topology of one-particle densities that the molecular structure inferred from the topology of these densities is not unique. We analyze the behavior of one-particle densities for the Hooke-Calogero Born-Oppenheimer, BO, wavefunction and show that topological transitions are also present in this case for a particular mass value of the light particles even though in the BO regime the nuclear masses are infinite. In this vein, we argue that the change in topology caused by variation of the mass ratio between light and heavy particles does not constitute a true indication in the nBO regime of the emergence of molecular structure.

  16. Stereodirectional Origin of anti-Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born-Oppenheimer Molecular Dynamics for OH + HBr.

    Science.gov (United States)

    Coutinho, Nayara D; Aquilanti, Vincenzo; Silva, Valter H C; Camargo, Ademir J; Mundim, Kleber C; de Oliveira, Heibbe C B

    2016-07-14

    Among four-atom processes, the reaction OH + HBr → H2O + Br is one of the most studied experimentally: its kinetics has manifested an unusual anti-Arrhenius behavior, namely, a marked decrease of the rate constant as the temperature increases, which has intrigued theoreticians for a long time. Recently, salient features of the potential energy surface have been characterized and most kinetic aspects can be considered as satisfactorily reproduced by classical trajectory simulations. Motivation of the work reported in this paper is the investigation of the stereodirectional dynamics of this reaction as the prominent reason for the peculiar kinetics: we started in a previous Letter ( J. Phys. Chem. Lett. 2015 , 6 , 1553 - 1558 ) a first-principles Born-Oppenheimer "canonical" molecular dynamics approach. Trajectories are step-by-step generated on a potential energy surface quantum mechanically calculated on-the-fly and are thermostatically equilibrated to correspond to a specific temperature. Here, refinements of the method permitted a major increase of the number of trajectories and the consideration of four temperatures -50, +200, +350, and +500 K, for which the sampling of initial conditions allowed us to characterize the stereodynamical effect. The role is documented of the adjustment of the reactants' mutual orientation to encounter the entrance into the "cone of acceptance" for reactivity. The aperture angle of this cone is dictated by a range of directions of approach compatible with the formation of the specific HOH angle of the product water molecule; and consistently the adjustment is progressively less effective the higher the kinetic energy. Qualitatively, this emerging picture corroborates experiments on this reaction, involving collisions of aligned and oriented molecular beams, and covering a range of energies higher than the thermal ones. The extraction of thermal rate constants from this molecular dynamics approach is discussed and the systematic

  17. Decoupling electrons and nuclei without the Born-Oppenheimer approximation: The electron-nucleus mean-field configuration-interaction method

    Science.gov (United States)

    Cassam-Chenaï, Patrick; Suo, Bingbing; Liu, Wenjian

    2015-07-01

    We introduce the electron-nucleus mean-field configuration-interaction (EN-MFCI) approach. It consists in building an effective Hamiltonian for the electrons taking into account a mean field due to the nuclear motion and, conversely, in building an effective Hamiltonian for the nuclear motion taking into account a mean field due to the electrons. The eigenvalue problems of these Hamiltonians are solved in basis sets giving partial eigensolutions for the active degrees of freedom (DOF's), that is to say, either for the electrons or for nuclear motion. The process can be iterated or electron and nuclear motion DOF's can be contracted in a CI calculation. In the EN-MFCI reduction of the molecular Schrödinger equation to an electronic and a nuclear problem, the electronic wave functions do not depend parametrically upon nuclear coordinates. So, it is different from traditional adiabatic methods. Furthermore, when contracting electronic and nuclear functions, a direct product basis set is built in contrast with methods which treat electrons and nuclei on the same footing, but where electron-nucleus explicitly correlated coordinates are used. Also, the EN-MFCI approach can make use of the partition of molecular DOF's into translational, rotational, and internal DOF's. As a result, there is no need to eliminate translations and rotations from the calculation, and the convergence of vibrational levels is facilitated by the use of appropriate internal coordinates. The method is illustrated on diatomic molecules.

  18. Born-Oppenheimer and Renner-Teller Quantum Dynamics of CH(X(2)Π) + D((2)S) Reactions on Three CHD Potential Surfaces.

    Science.gov (United States)

    Gamallo, Pablo; Akpinar, Sinan; Defazio, Paolo; Petrongolo, Carlo

    2015-11-19

    The quantum dynamics of three CH(X(2)Π) + D((2)S) reactions is studied by means of the coupled-channel time-dependent real-wavepacket (WP) and flux methods at collision energy Ecol ≤ 0.6 eV and on three potential energy surfaces (PESs): the Born-Oppenheimer (BO) ground PES X̃(3)A″ and the excited ones ã(1)A' and b̃(1)A″, coupled by nonadiabatic (NA) Renner-Teller (RT) effects. This three-state model is suitable for obtaining initial-state-resolved observables, is based on a complete analysis of the correlation diagram of the lowest electronic states of the CHD intermediate and of their NA interactions, and neglects the smaller coupling effects due to the asymptotic electronic angular momenta that become important in state-to-state dynamics. WPs are propagated on each PES at total angular momentum values J ≤ 70, with CH in the two lowest vibrational states v0 and in the ground rotational state j0 = 1. Reaction probabilities are obtained for three possible final products (f): (dP) CH decay and C((3)P) + HD(X(1)Σ(+)) formation that occurs on the uncoupled ground PES, (dD) CH decay and C((1)D) + HD(X(1)Σ(+)) formation that depends on the RT-coupled singlet species, and (ex) exchange to CD(X(2)Π) + H((2)S) available adiabatically from the X̃(3)A″ PES and nonadiabatically from ã(1)A' and b̃(1)A″. Observable cross sections σf,v0j0 and rate constants kf,v0j0 in the temperature range T = 100-2000 K are obtained for (dP), (dD), and (ex) channels. Comparing BO with RT probabilities, we show that NA effects are important at high J values for the (ex) channel at v0 = 1. Real time mechanisms on the three PESs show that RT couplings are opened after some time and clearly point out the formation of the product channels. Both cross sections and rate constants present the same sequence, for example σex,11 > σdP,01 ∼ σex,01 > σdP,11 ≫ σdD,11 ≫ σdD,01, and the CH vibrational excitation enhances the total removal CH+D reactivity by a factor of ∼1

  19. Towards a Philosophy of Approximations in the 'Exact' Sciences

    Directory of Open Access Journals (Sweden)

    Valentin N. Ostrovsky

    2005-11-01

    Full Text Available The issue of approximations is mostly neglected in the philosophy of science, and sometimes misinterpreted. The paper demonstrates that approximations are in fact in the core of some recent discussions in the philosophy of chemistry: on the shape of molecules, the Born-Oppenheimer approximation, the role of orbitals, and the physical explanation of the Periodic Table of Elements. The ontological and epistemological significance of approximations in the exact sciences is analyzed. The crucial role of approximations in generating qualitative images and comprehensible models is emphasized. A complementarity relation between numerically 'exact' theories and explanatory approximate approaches is claimed.

  20. Adiabatic and non-adiabatic electron transfer in solutions: A self-consistent approach beyond the Condon approximation

    International Nuclear Information System (INIS)

    Calculational schemes enabling to go beyond crude Condon approximation in non-adiabatic electron transfer reactions are discussed with the use of continuum approximation for the solvent polarization. An algorithm for the self-consistent introduction of an effective reaction coordinate in the adiabatic transition is suggested. Effects due to deviations from the Born-Oppenheimer approximation in bridge-assisted electron transfer reactions are discussed. Interpolation formulae covering limits of coherent and sequential electron transfer in bridge-assisted processes are presented. Simple equations determining a parametric dependence of the transition probability on the reaction free energy in crude Condon approximation are included. (author)

  1. The semiclassical approximation to supersymmetric quantum gravity

    CERN Document Server

    Kiefer, C; Moniz, P; Kiefer, Claus; Lueck, Tobias; Moniz, Paulo

    2005-01-01

    We develop a semiclassical approximation scheme for the constraint equations of supersymmetric canonical quantum gravity. This is achieved by a Born-Oppenheimer type of expansion, in analogy to the case of the usual Wheeler-DeWitt equation. The formalism is only consistent if the states at each order depend on the gravitino field. We recover at consecutive orders the Hamilton-Jacobi equation, the functional Schrodinger equation, and quantum gravitational correction terms to this Schrodinger equation. In particular, the following consequences are found: (i) the Hamilton-Jacobi equation and therefore the background spacetime must involve the gravitino, (ii) a (many fingered) local time parameter has to be present on $SuperRiem \\Sigma$ (the space of all possible tetrad and gravitino fields), (iii) quantum supersymmetric gravitational corrections affect the evolution of the very early universe. The physical meaning of these equations and results, in particular the similarities to and differences from the pure bos...

  2. Static NLO susceptibilities testing approximation schemes against exact results

    CERN Document Server

    Del Freo, L; Painelli, A; Freo, Luca Del; Terenziani, Francesca; Painelli, Anna

    2001-01-01

    The reliability of the approximations commonly adopted in the calculation of static optical (hyper)polarizabilities is tested against exact results obtained for an interesting toy-model. The model accounts for the principal features of typical nonlinear organic materials with mobile electrons strongly coupled to molecular vibrations. The approximations introduced in sum over states and finite field schemes are analyzed in detail. Both the Born-Oppenheimer and the clamped nucleus approximations turn out to be safe for molecules, whereas for donor-acceptor charge transfer complexes deviations from adiabaticity are expected. In the regime of low vibrational frequency, static susceptibilities are strongly dominated by the successive derivatives of the potential energy and large vibrational contributions to hyperpolarizabilities are found. In this regime anharmonic corrections to hyperpolarizabilities are very large, and the harmonic approximation, exact for the linear polarizability, turns out totally inadequate ...

  3. Wave packet dynamics in the optimal superadiabatic approximation

    CERN Document Server

    Betz, Volker; Manthe, Uwe

    2016-01-01

    We explain the concept of superadiabatic approximations and show how in the context of the Born- Oppenheimer approximation they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula, we present a simple method for computing wave packet dynamics across avoided crossings. Only knowledge of the adiabatic electronic energy levels near the avoided crossing is required for the computation. In particular, this means that no diabatization procedure is necessary, the adiabatic energy levels can be computed on the fly, and they only need to be computed to higher accuracy when an avoided crossing is detected. We test the quality of our method on the paradigmatic example of photo-dissociation of NaI, finding very good agreement with results of exact wave packet calculations.

  4. Semiclassical approximation to supersymmetric quantum gravity

    Science.gov (United States)

    Kiefer, Claus; Lück, Tobias; Moniz, Paulo

    2005-08-01

    We develop a semiclassical approximation scheme for the constraint equations of supersymmetric canonical quantum gravity. This is achieved by a Born-Oppenheimer type of expansion, in analogy to the case of the usual Wheeler-DeWitt equation. The formalism is only consistent if the states at each order depend on the gravitino field. We recover at consecutive orders the Hamilton-Jacobi equation, the functional Schrödinger equation, and quantum gravitational correction terms to this Schrödinger equation. In particular, the following consequences are found: (i) the Hamilton-Jacobi equation and therefore the background spacetime must involve the gravitino, (ii) a (many-fingered) local time parameter has to be present on super Riem Σ (the space of all possible tetrad and gravitino fields), (iii) quantum supersymmetric gravitational corrections affect the evolution of the very early Universe. The physical meaning of these equations and results, in particular, the similarities to and differences from the pure bosonic case, are discussed.

  5. Bond selective chemistry beyond the adiabatic approximation

    Energy Technology Data Exchange (ETDEWEB)

    Butler, L.J. [Univ. of Chicago, IL (United States)

    1993-12-01

    One of the most important challenges in chemistry is to develop predictive ability for the branching between energetically allowed chemical reaction pathways. Such predictive capability, coupled with a fundamental understanding of the important molecular interactions, is essential to the development and utilization of new fuels and the design of efficient combustion processes. Existing transition state and exact quantum theories successfully predict the branching between available product channels for systems in which each reaction coordinate can be adequately described by different paths along a single adiabatic potential energy surface. In particular, unimolecular dissociation following thermal, infrared multiphoton, or overtone excitation in the ground state yields a branching between energetically allowed product channels which can be successfully predicted by the application of statistical theories, i.e. the weakest bond breaks. (The predictions are particularly good for competing reactions in which when there is no saddle point along the reaction coordinates, as in simple bond fission reactions.) The predicted lack of bond selectivity results from the assumption of rapid internal vibrational energy redistribution and the implicit use of a single adiabatic Born-Oppenheimer potential energy surface for the reaction. However, the adiabatic approximation is not valid for the reaction of a wide variety of energetic materials and organic fuels; coupling between the electronic states of the reacting species play a a key role in determining the selectivity of the chemical reactions induced. The work described below investigated the central role played by coupling between electronic states in polyatomic molecules in determining the selective branching between energetically allowed fragmentation pathways in two key systems.

  6. Diagonalization of multicomponent wave equations with a Born-Oppenheimer example

    OpenAIRE

    Weigert, S.; Littlejohn, Robert

    1993-01-01

    A general method to decouple multicomponent linear wave equations is presented. First, the Weyl calculus is used to transform operator relations into relations between c-number valued matrices. Then it is shown that the symbol representing the wave operator can be diagonalized systematically up to arbitrary order in an appropriate expansion parameter. After transforming the symbols back to operators, the original problem is reduced to solving a set of linear uncoupled scalar wave equations. T...

  7. Iterative and direct methods employing distributed approximating functionals for the reconstruction of a potential energy surface from its sampled values

    Science.gov (United States)

    Szalay, Viktor

    1999-11-01

    The reconstruction of a function from knowing only its values on a finite set of grid points, that is the construction of an analytical approximation reproducing the function with good accuracy everywhere within the sampled volume, is an important problem in all branches of sciences. One such problem in chemical physics is the determination of an analytical representation of Born-Oppenheimer potential energy surfaces by ab initio calculations which give the value of the potential at a finite set of grid points in configuration space. This article describes the rudiments of iterative and direct methods of potential surface reconstruction. The major new results are the derivation, numerical demonstration, and interpretation of a reconstruction formula. The reconstruction formula derived approximates the unknown function, say V, by linear combination of functions obtained by discretizing the continuous distributed approximating functional (DAF) approximation of V over the grid of sampling. The simplest of contracted and ordinary Hermite-DAFs are shown to be sufficient for reconstruction. The linear combination coefficients can be obtained either iteratively or directly by finding the minimal norm least-squares solution of a linear system of equations. Several numerical examples of reconstructing functions of one and two variables, and very different shape are given. The examples demonstrate the robustness, high accuracy, as well as the caveats of the proposed method. As to the mathematical foundation of the method, it is shown that the reconstruction formula can be interpreted as, and in fact is, frame expansion. By recognizing the relevance of frames in determining analytical approximation to potential energy surfaces, an extremely rich and beautiful toolbox of mathematics has come to our disposal. Thus, the simple reconstruction method derived in this paper can be refined, extended, and improved in numerous ways.

  8. Primary damage in tungsten using the binary collision approximation, molecular dynamic simulations and the density functional theory

    Science.gov (United States)

    De Backer, A.; Sand, A.; Ortiz, C. J.; Domain, C.; Olsson, P.; Berthod, E.; Becquart, C. S.

    2016-02-01

    The damage produced by primary knock-on atoms (PKA) in W has been investigated from the threshold displacement energy (TDE) where it produces one self interstitial atom-vacancy pair to larger energies, up to 100 keV, where a large molten volume is formed. The TDE has been determined in different crystal directions using the Born-Oppenheimer density functional molecular dynamics (DFT-MD). A significant difference has been observed without and with the semi-core electrons. Classical MD has been used with two different empirical potentials characterized as ‘soft’ and ‘hard’ to obtain statistics on TDEs. Cascades of larger energy have been calculated, with these potentials, using a model that accounts for electronic losses (Sand et al 2013 Europhys. Lett. 103 46003). Two other sets of cascades have been produced using the binary collision approximation (BCA): a Monte Carlo BCA using SDTrimSP (Eckstein et al 2011 SDTrimSP: Version 5.00. Report IPP 12/8) (similar to SRIM www.srim.org) and MARLOWE (RSICC Home Page. (https://rsicc.ornl.gov/codes/psr/psr1/psr-137.html) (accessed May, 2014)). The comparison of these sets of cascades gave a recombination distance equal to 12 Å which is significantly larger from the one we reported in Hou et al (2010 J. Nucl. Mater. 403 89) because, here, we used bulk cascades rather than surface cascades which produce more defects (Stoller 2002 J. Nucl. Mater. 307 935, Nordlund et al 1999 Nature 398 49). Investigations on the defect clustering aspect showed that the difference between BCA and MD cascades is considerably reduced after the annealing of the cascade debris at 473 K using our Object Kinetic Monte Carlo model, LAKIMOCA (Domain et al 2004 J. Nucl. Mater. 335 121).

  9. Vibrational Energies of the Hydrogen Bonds of H_3O_2^- and H_5O_2^+

    OpenAIRE

    Gamble, Stephanie Nicole

    2016-01-01

    We approximate the vibrational energies of the symmetric and asymmetric stretches of the hydrogen bonds of the molecules H_3O_2^- and H_5O_2^+ by applying an improvement to the standard time-independent Born-Oppenheimer approximation. These two molecules are symmetric around a central hydrogen which participates in hydrogen bonding. Unlike the standard Born-Oppenheimer approximation, this approximation appropriately scales the hydrogen nuclei differently than the heavier oxygen nuclei. This r...

  10. Diophantine approximations

    CERN Document Server

    Niven, Ivan

    2008-01-01

    This self-contained treatment originated as a series of lectures delivered to the Mathematical Association of America. It covers basic results on homogeneous approximation of real numbers; the analogue for complex numbers; basic results for nonhomogeneous approximation in the real case; the analogue for complex numbers; and fundamental properties of the multiples of an irrational number, for both the fractional and integral parts.The author refrains from the use of continuous fractions and includes basic results in the complex case, a feature often neglected in favor of the real number discuss

  11. Approximate Representations and Approximate Homomorphisms

    OpenAIRE

    Moore, Cristopher; Russell, Alexander

    2010-01-01

    Approximate algebraic structures play a defining role in arithmetic combinatorics and have found remarkable applications to basic questions in number theory and pseudorandomness. Here we study approximate representations of finite groups: functions f:G -> U_d such that Pr[f(xy) = f(x) f(y)] is large, or more generally Exp_{x,y} ||f(xy) - f(x)f(y)||^2$ is small, where x and y are uniformly random elements of the group G and U_d denotes the unitary group of degree d. We bound these quantities i...

  12. Approximate Likelihood

    CERN Document Server

    CERN. Geneva

    2015-01-01

    Most physics results at the LHC end in a likelihood ratio test. This includes discovery and exclusion for searches as well as mass, cross-section, and coupling measurements. The use of Machine Learning (multivariate) algorithms in HEP is mainly restricted to searches, which can be reduced to classification between two fixed distributions: signal vs. background. I will show how we can extend the use of ML classifiers to distributions parameterized by physical quantities like masses and couplings as well as nuisance parameters associated to systematic uncertainties. This allows for one to approximate the likelihood ratio while still using a high dimensional feature vector for the data. Both the MEM and ABC approaches mentioned above aim to provide inference on model parameters (like cross-sections, masses, couplings, etc.). ABC is fundamentally tied Bayesian inference and focuses on the “likelihood free” setting where only a simulator is available and one cannot directly compute the likelihood for the dat...

  13. Diophantine approximation

    CERN Document Server

    Schmidt, Wolfgang M

    1980-01-01

    "In 1970, at the U. of Colorado, the author delivered a course of lectures on his famous generalization, then just established, relating to Roth's theorem on rational approxi- mations to algebraic numbers. The present volume is an ex- panded and up-dated version of the original mimeographed notes on the course. As an introduction to the author's own remarkable achievements relating to the Thue-Siegel-Roth theory, the text can hardly be bettered and the tract can already be regarded as a classic in its field."(Bull.LMS) "Schmidt's work on approximations by algebraic numbers belongs to the deepest and most satisfactory parts of number theory. These notes give the best accessible way to learn the subject. ... this book is highly recommended." (Mededelingen van het Wiskundig Genootschap)

  14. Diophantine approximation and badly approximable sets

    DEFF Research Database (Denmark)

    Kristensen, S.; Thorn, R.; Velani, S.

    2006-01-01

    Let (X,d) be a metric space and (Omega, d) a compact subspace of X which supports a non-atomic finite measure m.  We consider `natural' classes of badly approximable  subsets of Omega. Loosely speaking, these consist of points in Omega which `stay clear' of some given set of points in X....... The classical set Bad of `badly approximable' numbers in the theory of Diophantine approximation falls within our framework as do the sets Bad(i,j) of simultaneously badly approximable numbers. Under various natural conditions we prove that the badly approximable subsets of Omega have full Hausdorff dimension...

  15. Isotopic scaling in strong-field dissociation by few-cycle pulses

    DEFF Research Database (Denmark)

    Madsen, Lars Bojer

    2009-01-01

    Within the Born-Oppenheimer approximation, scaling laws are derived for isotopic homonuclear diatomic molecules interacting with strong few-cycles laser pulses. As a consequence of an approximate scaling of the transition dipole moment function between charge-resonant states, the Schrödinger...... equation describing the nuclear dynamics on the initial bonding Born-Oppenheimer curve for a given isotope can approximately be mapped to a reference molecule within that isotope. For other channels the presence of the external field inhibits a scaling even though in the field-free case scaling can be...

  16. Comment on “On the quantum theory of molecules” [J. Chem. Phys. 137, 22A544 (2012)

    Energy Technology Data Exchange (ETDEWEB)

    Sutcliffe, Brian T., E-mail: bsutclif@ulb.ac.be [Service de Chimie quantique et Photophysique, Université Libre de Bruxelles, B-1050 Bruxelles (Belgium); Woolley, R. Guy [School of Science and Technology, Nottingham Trent University, Nottingham NG11 8NS (United Kingdom)

    2014-01-21

    In our previous paper [B. T. Sutcliffe and R. G. Woolley, J. Chem. Phys. 137, 22A544 (2012)] we argued that the Born-Oppenheimer approximation could not be based on an exact transformation of the molecular Schrödinger equation. In this Comment we suggest that the fundamental reason for the approximate nature of the Born-Oppenheimer model is the lack of a complete set of functions for the electronic space, and the need to describe the continuous spectrum using spectral projection.

  17. Fuzzy Approximating Spaces

    OpenAIRE

    Bin Qin

    2014-01-01

    Relationships between fuzzy relations and fuzzy topologies are deeply researched. The concept of fuzzy approximating spaces is introduced and decision conditions that a fuzzy topological space is a fuzzy approximating space are obtained.

  18. Stochastic approximation: invited paper

    OpenAIRE

    Lai, Tze Leung

    2003-01-01

    Stochastic approximation, introduced by Robbins and Monro in 1951, has become an important and vibrant subject in optimization, control and signal processing. This paper reviews Robbins' contributions to stochastic approximation and gives an overview of several related developments.

  19. Approximate flavor symmetries

    CERN Document Server

    Rasin, A

    1994-01-01

    We discuss the idea of approximate flavor symmetries. Relations between approximate flavor symmetries and natural flavor conservation and democracy models is explored. Implications for neutrino physics are also discussed.

  20. Approximate iterative algorithms

    CERN Document Server

    Almudevar, Anthony Louis

    2014-01-01

    Iterative algorithms often rely on approximate evaluation techniques, which may include statistical estimation, computer simulation or functional approximation. This volume presents methods for the study of approximate iterative algorithms, providing tools for the derivation of error bounds and convergence rates, and for the optimal design of such algorithms. Techniques of functional analysis are used to derive analytical relationships between approximation methods and convergence properties for general classes of algorithms. This work provides the necessary background in functional analysis a

  1. Approximation of distributed delays

    CERN Document Server

    Lu, Hao; Eberard, Damien; Simon, Jean-Pierre

    2010-01-01

    We address in this paper the approximation problem of distributed delays. Such elements are convolution operators with kernel having bounded support, and appear in the control of time-delay systems. From the rich literature on this topic, we propose a general methodology to achieve such an approximation. For this, we enclose the approximation problem in the graph topology, and work with the norm defined over the convolution Banach algebra. The class of rational approximates is described, and a constructive approximation is proposed. Analysis in time and frequency domains is provided. This methodology is illustrated on the stabilization control problem, for which simulations results show the effectiveness of the proposed methodology.

  2. Sparse approximation with bases

    CERN Document Server

    2015-01-01

    This book systematically presents recent fundamental results on greedy approximation with respect to bases. Motivated by numerous applications, the last decade has seen great successes in studying nonlinear sparse approximation. Recent findings have established that greedy-type algorithms are suitable methods of nonlinear approximation in both sparse approximation with respect to bases and sparse approximation with respect to redundant systems. These insights, combined with some previous fundamental results, form the basis for constructing the theory of greedy approximation. Taking into account the theoretical and practical demand for this kind of theory, the book systematically elaborates a theoretical framework for greedy approximation and its applications.  The book addresses the needs of researchers working in numerical mathematics, harmonic analysis, and functional analysis. It quickly takes the reader from classical results to the latest frontier, but is written at the level of a graduate course and do...

  3. An isotopic mass effect on the intermolecular potential

    Science.gov (United States)

    Herman, Michael F.; Currier, Robert P.; Clegg, Samuel M.

    2015-10-01

    The impact of isotopic variation on the electronic energy and intermolecular potentials is often suppressed when calculating isotopologue thermodynamics. Intramolecular potential energy surfaces for distinct isotopologues are in fact equivalent under the Born-Oppenheimer approximation, which is sometimes used to imply that the intermolecular interactions are independent of isotopic mass. In this communication, the intermolecular dipole-dipole interaction between hetero-nuclear diatomic molecules is considered. It is shown that the intermolecular potential contains mass-dependent terms even though each nucleus moves on a Born-Oppenheimer surface. The analysis suggests that mass dependent variations in intermolecular potentials should be included in comprehensive descriptions of isotopologue thermodynamics.

  4. Nonadiabatic coupling in antiprotonic pHe+ atomcule

    International Nuclear Information System (INIS)

    Metastable states of the pHe+ system are studied in the adiabatic and the united atom representations. The upper and lower estimations of energy shifts with respect to Born-Oppenheimer approximation are given taking into account the nonadiabatic coupling of the states belong both to discrete and continuous parts of the electron spectrum. The limits within which the Born-Oppenheimer picture is valid for the description of the metastable states are established. An efficient scheme for calculation of energy levels and wave functions is implemented

  5. AN OPTIMAL FUZZY APPROXIMATOR

    Institute of Scientific and Technical Information of China (English)

    YueShihong; ZhangKecun

    2002-01-01

    In a dot product space with the reproducing kernel (r. k. S. ) ,a fuzzy system with the estimation approximation errors is proposed ,which overcomes the defect that the existing fuzzy control system is difficult to estimate the errors of approximation for a desired function,and keeps the characteristics of fuzzy system as an inference approach. The structure of the new fuzzy approximator benefits a course got by other means.

  6. Approximation of irrationals

    OpenAIRE

    Malvina Baica

    1985-01-01

    The author uses a new modification of Jacobi-Perron Algorithm which holds for complex fields of any degree (abbr. ACF), and defines it as Generalized Euclidean Algorithm (abbr. GEA) to approximate irrationals.This paper deals with approximation of irrationals of degree n=2,3,5. Though approximations of these irrationals in a variety of patterns are known, the results are new and practical, since there is used an algorithmic method.

  7. Expectation Consistent Approximate Inference

    OpenAIRE

    Opper, Manfred; Winther, Ole

    2005-01-01

    We propose a novel framework for approximations to intractable probabilistic models which is based on a free energy formulation. The approximation can be understood from replacing an average over the original intractable distribution with a tractable one. It requires two tractable probability distributions which are made consistent on a set of moments and encode different features of the original intractable distribution. In this way we are able to use Gaussian approximations for models with ...

  8. Approximation techniques for engineers

    CERN Document Server

    Komzsik, Louis

    2006-01-01

    Presenting numerous examples, algorithms, and industrial applications, Approximation Techniques for Engineers is your complete guide to the major techniques used in modern engineering practice. Whether you need approximations for discrete data of continuous functions, or you''re looking for approximate solutions to engineering problems, everything you need is nestled between the covers of this book. Now you can benefit from Louis Komzsik''s years of industrial experience to gain a working knowledge of a vast array of approximation techniques through this complete and self-contained resource.

  9. Expectation Consistent Approximate Inference

    DEFF Research Database (Denmark)

    Opper, Manfred; Winther, Ole

    2005-01-01

    We propose a novel framework for approximations to intractable probabilistic models which is based on a free energy formulation. The approximation can be understood from replacing an average over the original intractable distribution with a tractable one. It requires two tractable probability dis...

  10. Ordered cones and approximation

    CERN Document Server

    Keimel, Klaus

    1992-01-01

    This book presents a unified approach to Korovkin-type approximation theorems. It includes classical material on the approximation of real-valuedfunctions as well as recent and new results on set-valued functions and stochastic processes, and on weighted approximation. The results are notonly of qualitative nature, but include quantitative bounds on the order of approximation. The book is addressed to researchers in functional analysis and approximation theory as well as to those that want to applythese methods in other fields. It is largely self- contained, but the readershould have a solid background in abstract functional analysis. The unified approach is based on a new notion of locally convex ordered cones that are not embeddable in vector spaces but allow Hahn-Banach type separation and extension theorems. This concept seems to be of independent interest.

  11. Approximate Modified Policy Iteration

    CERN Document Server

    Scherrer, Bruno; Ghavamzadeh, Mohammad; Geist, Matthieu

    2012-01-01

    Modified policy iteration (MPI) is a dynamic programming (DP) algorithm that contains the two celebrated policy and value iteration methods. Despite its generality, MPI has not been thoroughly studied, especially its approximation form which is used when the state and/or action spaces are large or infinite. In this paper, we propose three approximate MPI (AMPI) algorithms that are extensions of the well-known approximate DP algorithms: fitted-value iteration, fitted-Q iteration, and classification-based policy iteration. We provide an error propagation analysis for AMPI that unifies those for approximate policy and value iteration. We also provide a finite-sample analysis for the classification-based implementation of AMPI (CBMPI), which is more general (and somehow contains) than the analysis of the other presented AMPI algorithms. An interesting observation is that the MPI's parameter allows us to control the balance of errors (in value function approximation and in estimating the greedy policy) in the fina...

  12. Approximations to toroidal harmonics

    International Nuclear Information System (INIS)

    Toroidal harmonics P/sub n-1/2/1(cosh μ) and Q/sub n-1/2/1(cosh μ) are useful in solutions to Maxwell's equations in toroidal coordinates. In order to speed their computation, a set of approximations has been developed that is valid over the range 0 -10. The simple method used to determine the approximations is described. Relative error curves are also presented, obtained by comparing approximations to the more accurate values computed by direct summation of the hypergeometric series

  13. Approximations in Inspection Planning

    DEFF Research Database (Denmark)

    Engelund, S.; Sørensen, John Dalsgaard; Faber, M. H.; Bloch, Allan

    2000-01-01

    . One of the more important of these approximations is the assumption that all inspections will reveal no defects. Using this approximation the optimal inspection plan may be determined on the basis of conditional probabilities, i.e. the probability of failure given no defects have been found by the......Planning of inspections of civil engineering structures may be performed within the framework of Bayesian decision analysis. The effort involved in a full Bayesian decision analysis is relatively large. Therefore, the actual inspection planning is usually performed using a number of approximations...... inspection. In this paper the quality of this approximation is investigated. The inspection planning is formulated both as a full Bayesian decision problem and on the basis of the assumption that the inspection will reveal no defects....

  14. The Karlqvist approximation revisited

    OpenAIRE

    Tannous, C.

    2015-01-01

    The Karlqvist approximation signaling the historical beginning of magnetic recording head theory is reviewed and compared to various approaches progressing from Green, Fourier, Conformal mapping that obeys the Sommerfeld edge condition at angular points and leads to exact results.

  15. Approximation Behooves Calibration

    DEFF Research Database (Denmark)

    da Silva Ribeiro, André Manuel; Poulsen, Rolf

    2013-01-01

    Calibration based on an expansion approximation for option prices in the Heston stochastic volatility model gives stable, accurate, and fast results for S&P500-index option data over the period 2005–2009.......Calibration based on an expansion approximation for option prices in the Heston stochastic volatility model gives stable, accurate, and fast results for S&P500-index option data over the period 2005–2009....

  16. Approximation and Computation

    CERN Document Server

    Gautschi, Walter; Rassias, Themistocles M

    2011-01-01

    Approximation theory and numerical analysis are central to the creation of accurate computer simulations and mathematical models. Research in these areas can influence the computational techniques used in a variety of mathematical and computational sciences. This collection of contributed chapters, dedicated to renowned mathematician Gradimir V. Milovanovia, represent the recent work of experts in the fields of approximation theory and numerical analysis. These invited contributions describe new trends in these important areas of research including theoretic developments, new computational alg

  17. Approximate spatial reasoning

    Science.gov (United States)

    Dutta, Soumitra

    1988-01-01

    Much of human reasoning is approximate in nature. Formal models of reasoning traditionally try to be precise and reject the fuzziness of concepts in natural use and replace them with non-fuzzy scientific explicata by a process of precisiation. As an alternate to this approach, it has been suggested that rather than regard human reasoning processes as themselves approximating to some more refined and exact logical process that can be carried out with mathematical precision, the essence and power of human reasoning is in its capability to grasp and use inexact concepts directly. This view is supported by the widespread fuzziness of simple everyday terms (e.g., near tall) and the complexity of ordinary tasks (e.g., cleaning a room). Spatial reasoning is an area where humans consistently reason approximately with demonstrably good results. Consider the case of crossing a traffic intersection. We have only an approximate idea of the locations and speeds of various obstacles (e.g., persons and vehicles), but we nevertheless manage to cross such traffic intersections without any harm. The details of our mental processes which enable us to carry out such intricate tasks in such apparently simple manner are not well understood. However, it is that we try to incorporate such approximate reasoning techniques in our computer systems. Approximate spatial reasoning is very important for intelligent mobile agents (e.g., robots), specially for those operating in uncertain or unknown or dynamic domains.

  18. Multidimensional effects on dissociation of N-2 on Ru(0001)

    DEFF Research Database (Denmark)

    Diaz, C.; Vincent, J.K.; Krishnamohan, G.P.;

    2006-01-01

    The applicability of the Born-Oppenheimer approximation to molecule-metal surface reactions is presently a topic of intense debate. We have performed classical trajectory calculations on a prototype activated dissociation reaction, of N-2 on Ru(0001), using a potential energy surface based on den...

  19. Tunneling Ionization of Diatomic Molecules

    DEFF Research Database (Denmark)

    Svensmark, Jens Søren Sieg

    2016-01-01

    of tunneling ionizaion of molecules is presented and the results of numerical calculations are shown. One perhaps surprising result is, that the frequently used Born-Oppenheimer approximation breaks down for weak fields when describing tunneling ionization. An analytic theory applicable in the weak...

  20. Efimov States of Heavy Impurities in a Bose-Einstein Condensate

    DEFF Research Database (Denmark)

    Zinner, Nikolaj Thomas

    2013-01-01

    We consider the problem of two heavy impurity particles embedded in a gas of weakly-interacting light mass bosonic particles in the condensed state. Using the Bogoliubov approach to describe the bosonic gas and the Born-Oppenheimer approximation for the three-body dynamics, we calculate the modif...

  1. Time resolved four- and six-wave mixing in liquids .1. Theory

    NARCIS (Netherlands)

    Steffen, T; Fourkas, J.T.; Duppen, K.

    1996-01-01

    Low-frequency intermolecular dynamics in liquids is studied by ultrafast four- and six-wave mixing. The theory of these nonlinear optical processes is given for electronically nonresonant optical interactions up to fifth order in the electric field. The Born-Oppenheimer approximation is used to sepa

  2. A Cartoon in One Dimension of the Hydrogen Molecular Ion

    Science.gov (United States)

    Dutta, Sourav; Ganguly, Shreemoyee; Dutta-Roy, Binayak

    2008-01-01

    To illustrate the basic methodology involved in the quantum mechanics of molecules, a one-dimensional caricature of the hydrogen molecular ion (H[superscript +][subscript 2]) is presented, which is exactly solvable, in the Born-Oppenheimer approximation, in terms of elementary functions. The purpose of the exercise is to elucidate in a simple…

  3. On the Origin of the Intensity Deficit in Neutron Compton Scattering

    OpenAIRE

    Reiter, G. F.; Platzman, P. M.

    2004-01-01

    Neutron Compton Scattering measurements in a variety of materials have shown a relative deficit in the total signal from hydrogen compared to deuterium and heavier ions. We show here that a breakdown in the Born-Oppenheimer approximation in the final states of the scattering process leads to such a deficit, and may be responsible for the effect.

  4. Diophantine approximations on fractals

    CERN Document Server

    Einsiedler, Manfred; Shapira, Uri

    2009-01-01

    We exploit dynamical properties of diagonal actions to derive results in Diophantine approximations. In particular, we prove that the continued fraction expansion of almost any point on the middle third Cantor set (with respect to the natural measure) contains all finite patterns (hence is well approximable). Similarly, we show that for a variety of fractals in [0,1]^2, possessing some symmetry, almost any point is not Dirichlet improvable (hence is well approximable) and has property C (after Cassels). We then settle by similar methods a conjecture of M. Boshernitzan saying that there are no irrational numbers x in the unit interval such that the continued fraction expansions of {nx mod1 : n is a natural number} are uniformly eventually bounded.

  5. Covariant approximation averaging

    CERN Document Server

    Shintani, Eigo; Blum, Thomas; Izubuchi, Taku; Jung, Chulwoo; Lehner, Christoph

    2014-01-01

    We present a new class of statistical error reduction techniques for Monte-Carlo simulations. Using covariant symmetries, we show that correlation functions can be constructed from inexpensive approximations without introducing any systematic bias in the final result. We introduce a new class of covariant approximation averaging techniques, known as all-mode averaging (AMA), in which the approximation takes account of contributions of all eigenmodes through the inverse of the Dirac operator computed from the conjugate gradient method with a relaxed stopping condition. In this paper we compare the performance and computational cost of our new method with traditional methods using correlation functions and masses of the pion, nucleon, and vector meson in $N_f=2+1$ lattice QCD using domain-wall fermions. This comparison indicates that AMA significantly reduces statistical errors in Monte-Carlo calculations over conventional methods for the same cost.

  6. Accuracy of Approximate Eigenstates

    CERN Document Server

    Lucha, Wolfgang; Lucha, Wolfgang

    2000-01-01

    Besides perturbation theory, which requires, of course, the knowledge of the exact unperturbed solution, variational techniques represent the main tool for any investigation of the eigenvalue problem of some semibounded operator H in quantum theory. For a reasonable choice of the employed trial subspace of the domain of H, the lowest eigenvalues of H usually can be located with acceptable precision whereas the trial-subspace vectors corresponding to these eigenvalues approximate, in general, the exact eigenstates of H with much less accuracy. Accordingly, various measures for the accuracy of the approximate eigenstates derived by variational techniques are scrutinized. In particular, the matrix elements of the commutator of the operator H and (suitably chosen) different operators, with respect to degenerate approximate eigenstates of H obtained by some variational method, are proposed here as new criteria for the accuracy of variational eigenstates. These considerations are applied to that Hamiltonian the eig...

  7. Synthesis of approximation errors

    Energy Technology Data Exchange (ETDEWEB)

    Bareiss, E.H.; Michel, P.

    1977-07-01

    A method is developed for the synthesis of the error in approximations in the large of regular and irregular functions. The synthesis uses a small class of dimensionless elementary error functions which are weighted by the coefficients of the expansion of the regular part of the function. The question is answered whether a computer can determine the analytical nature of a solution by numerical methods. It is shown that continuous least-squares approximations of irregular functions can be replaced by discrete least-squares approximation and how to select the discrete points. The elementary error functions are used to show how the classical convergence criterions can be markedly improved. There are eight numerical examples included, 30 figures and 74 tables.

  8. The Zeldovich approximation

    CERN Document Server

    White, Martin

    2014-01-01

    This year marks the 100th anniversary of the birth of Yakov Zel'dovich. Amongst his many legacies is the Zel'dovich approximation for the growth of large-scale structure, which remains one of the most successful and insightful analytic models of structure formation. We use the Zel'dovich approximation to compute the two-point function of the matter and biased tracers, and compare to the results of N-body simulations and other Lagrangian perturbation theories. We show that Lagrangian perturbation theories converge well and that the Zel'dovich approximation provides a good fit to the N-body results except for the quadrupole moment of the halo correlation function. We extend the calculation of halo bias to 3rd order and also consider non-local biasing schemes, none of which remove the discrepancy. We argue that a part of the discrepancy owes to an incorrect prediction of inter-halo velocity correlations. We use the Zel'dovich approximation to compute the ingredients of the Gaussian streaming model and show that ...

  9. Prestack wavefield approximations

    KAUST Repository

    Alkhalifah, Tariq

    2013-09-01

    The double-square-root (DSR) relation offers a platform to perform prestack imaging using an extended single wavefield that honors the geometrical configuration between sources, receivers, and the image point, or in other words, prestack wavefields. Extrapolating such wavefields, nevertheless, suffers from limitations. Chief among them is the singularity associated with horizontally propagating waves. I have devised highly accurate approximations free of such singularities which are highly accurate. Specifically, I use Padé expansions with denominators given by a power series that is an order lower than that of the numerator, and thus, introduce a free variable to balance the series order and normalize the singularity. For the higher-order Padé approximation, the errors are negligible. Additional simplifications, like recasting the DSR formula as a function of scattering angle, allow for a singularity free form that is useful for constant-angle-gather imaging. A dynamic form of this DSR formula can be supported by kinematic evaluations of the scattering angle to provide efficient prestack wavefield construction. Applying a similar approximation to the dip angle yields an efficient 1D wave equation with the scattering and dip angles extracted from, for example, DSR ray tracing. Application to the complex Marmousi data set demonstrates that these approximations, although they may provide less than optimal results, allow for efficient and flexible implementations. © 2013 Society of Exploration Geophysicists.

  10. Approximating The DCM

    DEFF Research Database (Denmark)

    Madsen, Rasmus Elsborg

    2005-01-01

    The Dirichlet compound multinomial (DCM), which has recently been shown to be well suited for modeling for word burstiness in documents, is here investigated. A number of conceptual explanations that account for these recent results, are provided. An exponential family approximation of the DCM that...

  11. Prestack traveltime approximations

    KAUST Repository

    Alkhalifah, Tariq Ali

    2011-01-01

    Most prestack traveltime relations we tend work with are based on homogeneous (or semi-homogenous, possibly effective) media approximations. This includes the multi-focusing or double square-root (DSR) and the common reflection stack (CRS) equations. Using the DSR equation, I analyze the associated eikonal form in the general source-receiver domain. Like its wave-equation counterpart, it suffers from a critical singularity for horizontally traveling waves. As a result, I derive expansion based solutions of this eikonal based on polynomial expansions in terms of the reflection and dip angles in a generally inhomogenous background medium. These approximate solutions are free of singularities and can be used to estimate travetimes for small to moderate offsets (or reflection angles) in a generally inhomogeneous medium. A Marmousi example demonstrates the usefulness of the approach. © 2011 Society of Exploration Geophysicists.

  12. Approximate level method

    OpenAIRE

    Richtárik, Peter

    2008-01-01

    In this paper we propose and analyze a variant of the level method [4], which is an algorithm for minimizing nonsmooth convex functions. The main work per iteration is spent on 1) minimizing a piecewise-linear model of the objective function and on 2) projecting onto the intersection of the feasible region and a polyhedron arising as a level set of the model. We show that by replacing exact computations in both cases by approximate computations, in relative scale, the theoretical ...

  13. Approximate Bayesian recursive estimation

    Czech Academy of Sciences Publication Activity Database

    Kárný, Miroslav

    2014-01-01

    Roč. 285, č. 1 (2014), s. 100-111. ISSN 0020-0255 R&D Projects: GA ČR GA13-13502S Institutional support: RVO:67985556 Keywords : Approximate parameter estimation * Bayesian recursive estimation * Kullback–Leibler divergence * Forgetting Subject RIV: BB - Applied Statistics, Operational Research Impact factor: 4.038, year: 2014 http://library.utia.cas.cz/separaty/2014/AS/karny-0425539.pdf

  14. Local approximate inference algorithms

    OpenAIRE

    Jung, Kyomin; Shah, Devavrat

    2006-01-01

    We present a new local approximation algorithm for computing Maximum a Posteriori (MAP) and log-partition function for arbitrary exponential family distribution represented by a finite-valued pair-wise Markov random field (MRF), say $G$. Our algorithm is based on decomposition of $G$ into {\\em appropriately} chosen small components; then computing estimates locally in each of these components and then producing a {\\em good} global solution. We show that if the underlying graph $G$ either excl...

  15. Fragments of approximate counting

    Czech Academy of Sciences Publication Activity Database

    Buss, S.R.; Kolodziejczyk, L.. A.; Thapen, Neil

    2014-01-01

    Roč. 79, č. 2 (2014), s. 496-525. ISSN 0022-4812 R&D Projects: GA AV ČR IAA100190902 Institutional support: RVO:67985840 Keywords : approximate counting * bounded arithmetic * ordering principle Subject RIV: BA - General Mathematics Impact factor: 0.541, year: 2014 http://journals.cambridge.org/action/displayAbstract?fromPage=online&aid=9287274&fileId=S0022481213000376

  16. Improved S2 approximations

    International Nuclear Information System (INIS)

    Highlights: • Development of optimization rules for S2 quadrature sets. • Studying the dependency of optimized S2 quadratures on composition and geometry. • Demonstrating S2 procedures preserving the features of higher approximations. - Abstract: Discrete ordinates method relies on approximating the integral term of the transport equation with the aid of quadrature summation rules. These quadratures are usually based on certain assumptions which assure specific symmetry rules and transport/diffusion limits. Generally, these assumptions are not problem-dependent which results in inaccuracies in some instances. Here, various methods have been developed for more accurate estimation of the independent angle in S2 approximation, as it is tightly related to valid estimation of the diffusion coefficient/length. We proposed and examined a method to reduce a complicated problem that usually is consisting many energy groups and discrete directions (SN) to an equivalent one-group S2 problem while it mostly preserves general features of the original model. Some numerical results are demonstrated to show the accuracy of proposed method

  17. Approximate option pricing

    Energy Technology Data Exchange (ETDEWEB)

    Chalasani, P.; Saias, I. [Los Alamos National Lab., NM (United States); Jha, S. [Carnegie Mellon Univ., Pittsburgh, PA (United States)

    1996-04-08

    As increasingly large volumes of sophisticated options (called derivative securities) are traded in world financial markets, determining a fair price for these options has become an important and difficult computational problem. Many valuation codes use the binomial pricing model, in which the stock price is driven by a random walk. In this model, the value of an n-period option on a stock is the expected time-discounted value of the future cash flow on an n-period stock price path. Path-dependent options are particularly difficult to value since the future cash flow depends on the entire stock price path rather than on just the final stock price. Currently such options are approximately priced by Monte carlo methods with error bounds that hold only with high probability and which are reduced by increasing the number of simulation runs. In this paper the authors show that pricing an arbitrary path-dependent option is {number_sign}-P hard. They show that certain types f path-dependent options can be valued exactly in polynomial time. Asian options are path-dependent options that are particularly hard to price, and for these they design deterministic polynomial-time approximate algorithms. They show that the value of a perpetual American put option (which can be computed in constant time) is in many cases a good approximation to the value of an otherwise identical n-period American put option. In contrast to Monte Carlo methods, the algorithms have guaranteed error bounds that are polynormally small (and in some cases exponentially small) in the maturity n. For the error analysis they derive large-deviation results for random walks that may be of independent interest.

  18. On the WKBJ approximation

    International Nuclear Information System (INIS)

    A simple approach employing properties of solutions of differential equations is adopted to derive an appropriate extension of the WKBJ method. Some of the earlier techniques that are commonly in use are unified, whereby the general approximate solution to a second-order homogeneous linear differential equation is presented in a standard form that is valid for all orders. In comparison to other methods, the present one is shown to be leading in the order of iteration, and thus possibly has the ability of accelerating the convergence of the solution. The method is also extended for the solution of inhomogeneous equations. (author)

  19. Approximation by Cylinder Surfaces

    DEFF Research Database (Denmark)

    Randrup, Thomas

    1997-01-01

    We present a new method for approximation of a given surface by a cylinder surface. It is a constructive geometric method, leading to a monorail representation of the cylinder surface. By use of a weighted Gaussian image of the given surface, we determine a projection plane. In the orthogonal...... projection of the surface onto this plane, a reference curve is determined by use of methods for thinning of binary images. Finally, the cylinder surface is constructed as follows: the directrix of the cylinder surface is determined by a least squares method minimizing the distance to the points in the...

  20. Finite elements and approximation

    CERN Document Server

    Zienkiewicz, O C

    2006-01-01

    A powerful tool for the approximate solution of differential equations, the finite element is extensively used in industry and research. This book offers students of engineering and physics a comprehensive view of the principles involved, with numerous illustrative examples and exercises.Starting with continuum boundary value problems and the need for numerical discretization, the text examines finite difference methods, weighted residual methods in the context of continuous trial functions, and piecewise defined trial functions and the finite element method. Additional topics include higher o

  1. Approximations to Euler's constant

    International Nuclear Information System (INIS)

    We study a problem of finding good approximations to Euler's constant γ=lim→∞ Sn, where Sn = Σk=Ln (1)/k-log(n+1), by linear forms in logarithms and harmonic numbers. In 1995, C. Elsner showed that slow convergence of the sequence Sn can be significantly improved if Sn is replaced by linear combinations of Sn with integer coefficients. In this paper, considering more general linear transformations of the sequence Sn we establish new accelerating convergence formulae for γ. Our estimates sharpen and generalize recent Elsner's, Rivoal's and author's results. (author)

  2. Approximating Majority Depth

    CERN Document Server

    Chen, Dan

    2012-01-01

    We consider the problem of approximating the majority depth (Liu and Singh, 1993) of a point q with respect to an n-point set, S, by random sampling. At the heart of this problem is a data structures question: How can we preprocess a set of n lines so that we can quickly test whether a randomly selected vertex in the arrangement of these lines is above or below the median level. We describe a Monte-Carlo data structure for this problem that can be constructed in O(nlog n$ time, can answer queries O((log n)^{4/3}) expected time, and answers correctly with high probability.

  3. The Compact Approximation Property does not imply the Approximation Property

    OpenAIRE

    Willis, George A.

    1992-01-01

    It is shown how to construct, given a Banach space which does not have the approximation property, another Banach space which does not have the approximation property but which does have the compact approximation property.

  4. Prestack traveltime approximations

    KAUST Repository

    Alkhalifah, Tariq Ali

    2012-05-01

    Many of the explicit prestack traveltime relations used in practice are based on homogeneous (or semi-homogenous, possibly effective) media approximations. This includes the multifocusing, based on the double square-root (DSR) equation, and the common reflection stack (CRS) approaches. Using the DSR equation, I constructed the associated eikonal form in the general source-receiver domain. Like its wave-equation counterpart, it suffers from a critical singularity for horizontally traveling waves. As a result, I recasted the eikonal in terms of the reflection angle, and thus, derived expansion based solutions of this eikonal in terms of the difference between the source and receiver velocities in a generally inhomogenous background medium. The zero-order term solution, corresponding to ignoring the lateral velocity variation in estimating the prestack part, is free of singularities and can be used to estimate traveltimes for small to moderate offsets (or reflection angles) in a generally inhomogeneous medium. The higher-order terms include limitations for horizontally traveling waves, however, we can readily enforce stability constraints to avoid such singularities. In fact, another expansion over reflection angle can help us avoid these singularities by requiring the source and receiver velocities to be different. On the other hand, expansions in terms of reflection angles result in singularity free equations. For a homogenous background medium, as a test, the solutions are reasonably accurate to large reflection and dip angles. A Marmousi example demonstrated the usefulness and versatility of the formulation. © 2012 Society of Exploration Geophysicists.

  5. Interacting boson approximation

    International Nuclear Information System (INIS)

    Lectures notes on the Interacting Boson Approximation are given. Topics include: angular momentum tensors; properties of T/sub i//sup (n)/ matrices; T/sub i//sup (n)/ matrices as Clebsch-Gordan coefficients; construction of higher rank tensors; normalization: trace of products of two s-rank tensors; completeness relation; algebra of U(N); eigenvalue of the quadratic Casimir operator for U(3); general result for U(N); angular momentum content of U(3) representation; p-Boson model; Hamiltonian; quadrupole transitions; S,P Boson model; expectation value of dipole operator; S-D model: U(6); quadratic Casimir operator; an O(5) subgroup; an O(6) subgroup; properties of O(5) representations; quadratic Casimir operator; quadratic Casimir operator for U(6); decomposition via SU(5) chain; a special O(3) decomposition of SU(3); useful identities; a useful property of D/sub αβγ/(α,β,γ = 4-8) as coupling coefficients; explicit construction of T/sub x//sup (2)/ and d/sub αβγ/; D-coefficients; eigenstates of T3; and summary of T = 2 states

  6. Operators of Approximations and Approximate Power Set Spaces

    Institute of Scientific and Technical Information of China (English)

    ZHANG Xian-yong; MO Zhi-wen; SHU Lan

    2004-01-01

    Boundary inner and outer operators are introduced; and union, intersection, complement operators of approximations are redefined. The approximation operators have a good property of maintaining union, intersection, complement operators, so the rough set theory has been enriched from the operator-oriented and set-oriented views. Approximate power set spaces are defined, and it is proved that the approximation operators are epimorphisms from power set space to approximate power set spaces. Some basic properties of approximate power set space are got by epimorphisms in contrast to power set space.

  7. Approximation algorithms and hardness of approximation for knapsack problems

    NARCIS (Netherlands)

    Buhrman, H.; Loff, B.; Torenvliet, L.

    2012-01-01

    We show various hardness of approximation algorithms for knapsack and related problems; in particular we will show that unless the Exponential-Time Hypothesis is false, then subset-sum cannot be approximated any better than with an FPTAS. We also give a simple new algorithm for approximating knapsac

  8. Approximate nonlinear self-adjointness and approximate conservation laws

    International Nuclear Information System (INIS)

    In this paper, approximate nonlinear self-adjointness for perturbed PDEs is introduced and its properties are studied. Consequently, approximate conservation laws which cannot be obtained by the approximate Noether theorem are constructed by means of the method. As an application, a class of perturbed nonlinear wave equations is considered to illustrate the effectiveness. (paper)

  9. $\\sigma $ -Approximately Contractible Banach Algebras

    OpenAIRE

    Momeni, M; Yazdanpanah, T.; Mardanbeigi, M. R.

    2012-01-01

    We investigate $\\sigma $ -approximate contractibility and $\\sigma $ -approximate amenability of Banach algebras, which are extensions of usual notions of contractibility and amenability, respectively, where $\\sigma $ is a dense range or an idempotent bounded endomorphism of the corresponding Banach algebra.

  10. Approximation by planar elastic curves

    DEFF Research Database (Denmark)

    Brander, David; Gravesen, Jens; Nørbjerg, Toke Bjerge

    2015-01-01

    We give an algorithm for approximating a given plane curve segment by a planar elastic curve. The method depends on an analytic representation of the space of elastic curve segments, together with a geometric method for obtaining a good initial guess for the approximating curve. A gradient......-driven optimization is then used to find the approximating elastic curve....

  11. Approximate sine-Gordon solitons

    Energy Technology Data Exchange (ETDEWEB)

    Stratopoulos, G.N. (Dept. of Mathematical Sciences, Durham Univ. (United Kingdom)); Zakrzewski, W.J. (Dept. of Mathematical Sciences, Durham Univ. (United Kingdom))

    1993-08-01

    We look at the recently proposed scheme of approximating a sine-Gordon soliton by an expression derived from two dimensional instantons. We point out that the scheme of Sutcliffe in which he uses two dimensional instantons can be generalised to higher dimensions and that these generalisations produce even better approximations than the original approximation. We also comment on generalisations to other models. (orig.)

  12. Exact constants in approximation theory

    CERN Document Server

    Korneichuk, N

    1991-01-01

    This book is intended as a self-contained introduction for non-specialists, or as a reference work for experts, to the particular area of approximation theory that is concerned with exact constants. The results apply mainly to extremal problems in approximation theory, which in turn are closely related to numerical analysis and optimization. The book encompasses a wide range of questions and problems: best approximation by polynomials and splines; linear approximation methods, such as spline-approximation; optimal reconstruction of functions and linear functionals. Many of the results are base

  13. International Conference Approximation Theory XIV

    CERN Document Server

    Schumaker, Larry

    2014-01-01

    This volume developed from papers presented at the international conference Approximation Theory XIV,  held April 7–10, 2013 in San Antonio, Texas. The proceedings contains surveys by invited speakers, covering topics such as splines on non-tensor-product meshes, Wachspress and mean value coordinates, curvelets and shearlets, barycentric interpolation, and polynomial approximation on spheres and balls. Other contributed papers address a variety of current topics in approximation theory, including eigenvalue sequences of positive integral operators, image registration, and support vector machines. This book will be of interest to mathematicians, engineers, and computer scientists working in approximation theory, computer-aided geometric design, numerical analysis, and related approximation areas.

  14. Error in the invariant measure of numerical discretization schemes for canonical sampling of molecular dynamics

    OpenAIRE

    Matthews, Charles

    2013-01-01

    Molecular dynamics (MD) computations aim to simulate materials at the atomic level by approximating molecular interactions classically, relying on the Born-Oppenheimer approximation and semi-empirical potential energy functions as an alternative to solving the difficult time-dependent Schrodinger equation. An approximate solution is obtained by discretization in time, with an appropriate algorithm used to advance the state of the system between successive timesteps. Modern MD s...

  15. Approximate solutions for the skyrmion

    CERN Document Server

    Ponciano, J A; Fanchiotti, H; Canal-Garcia, C A

    2001-01-01

    We reconsider the Euler-Lagrange equation for the Skyrme model in the hedgehog ansatz and study the analytical properties of the solitonic solution. In view of the lack of a closed form solution to the problem, we work on approximate analytical solutions. We show that Pade approximants are well suited to continue analytically the asymptotic representation obtained in terms of a power series expansion near the origin, obtaining explicit approximate solutions for the Skyrme equations. We improve the approximations by applying the 2-point Pade approximant procedure whereby the exact behaviour at spatial infinity is incorporated. An even better convergence to the exact solution is obtained by introducing a modified form for the approximants. The new representations share the same analytical properties with the exact solution at both small and large values of the radial variable r.

  16. The Smoothed Approximate Linear Program

    CERN Document Server

    Desai, V V; Moallemi, C C

    2009-01-01

    We present a novel linear program for the approximation of the dynamic programming cost-to-go function in high-dimensional stochastic control problems. LP approaches to approximate DP have typically relied on a natural `projection' of a well studied linear program for exact dynamic programming. Such programs restrict attention to approximations that are lower bounds to the optimal cost-to-go function. Our program--the `smoothed approximate linear program'--is distinct from such approaches and relaxes the restriction to lower bounding approximations in an appropriate fashion while remaining computationally tractable. Doing so appears to have several advantages: First, we demonstrate substantially superior bounds on the quality of approximation to the optimal cost-to-go function afforded by our approach. Second, experiments with our approach on a challenging problem (the game of Tetris) show that the approach outperforms the existing LP approach (which has previously been shown to be competitive with several AD...

  17. Approximate Grammar for Information Extraction

    OpenAIRE

    Sriram, V; Reddy, B. Ravi Sekar; Sangal, R.

    2003-01-01

    In this paper, we present the concept of Approximate grammar and how it can be used to extract information from a documemt. As the structure of informational strings cannot be defined well in a document, we cannot use the conventional grammar rules to represent the information. Hence, the need arises to design an approximate grammar that can be used effectively to accomplish the task of Information extraction. Approximate grammars are a novel step in this direction. The rules of an approximat...

  18. BDD Minimization for Approximate Computing

    OpenAIRE

    Soeken, Mathias; Grosse, Daniel; Chandrasekharan, Arun; Drechsler, Rolf

    2016-01-01

    We present Approximate BDD Minimization (ABM) as a problem that has application in approximate computing. Given a BDD representation of a multi-output Boolean function, ABM asks whether there exists another function that has a smaller BDD representation but meets a threshold w.r.t. an error metric. We present operators to derive approximated functions and present algorithms to exactly compute the error metrics directly on the BDD representation. An experimental evaluation demonstrates the app...

  19. Beyond the random phase approximation

    DEFF Research Database (Denmark)

    Olsen, Thomas; Thygesen, Kristian S.

    2013-01-01

    We assess the performance of a recently proposed renormalized adiabatic local density approximation (rALDA) for ab initio calculations of electronic correlation energies in solids and molecules. The method is an extension of the random phase approximation (RPA) derived from time-dependent density...

  20. Matrix-Free Approximate Equilibration

    OpenAIRE

    Bradley, Andrew M.; Murray, Walter

    2011-01-01

    The condition number of a diagonally scaled matrix, for appropriately chosen scaling matrices, is often less than that of the original. Equilibration scales a matrix so that the scaled matrix's row and column norms are equal. Scaling can be approximate. We develop approximate equilibration algorithms for nonsymmetric and symmetric matrices having signed elements that access a matrix only by matrix-vector products.

  1. Approximate circuits for increased reliability

    Energy Technology Data Exchange (ETDEWEB)

    Hamlet, Jason R.; Mayo, Jackson R.

    2015-08-18

    Embodiments of the invention describe a Boolean circuit having a voter circuit and a plurality of approximate circuits each based, at least in part, on a reference circuit. The approximate circuits are each to generate one or more output signals based on values of received input signals. The voter circuit is to receive the one or more output signals generated by each of the approximate circuits, and is to output one or more signals corresponding to a majority value of the received signals. At least some of the approximate circuits are to generate an output value different than the reference circuit for one or more input signal values; however, for each possible input signal value, the majority values of the one or more output signals generated by the approximate circuits and received by the voter circuit correspond to output signal result values of the reference circuit.

  2. Approximate circuits for increased reliability

    Energy Technology Data Exchange (ETDEWEB)

    Hamlet, Jason R.; Mayo, Jackson R.

    2015-12-22

    Embodiments of the invention describe a Boolean circuit having a voter circuit and a plurality of approximate circuits each based, at least in part, on a reference circuit. The approximate circuits are each to generate one or more output signals based on values of received input signals. The voter circuit is to receive the one or more output signals generated by each of the approximate circuits, and is to output one or more signals corresponding to a majority value of the received signals. At least some of the approximate circuits are to generate an output value different than the reference circuit for one or more input signal values; however, for each possible input signal value, the majority values of the one or more output signals generated by the approximate circuits and received by the voter circuit correspond to output signal result values of the reference circuit.

  3. N-variable rational approximants

    International Nuclear Information System (INIS)

    ''Desirable properties'' of a two-variable generalization of Pade approximants are laid down. The ''Chisholm approximants'' are defined and are shown to obey nearly all of these properties; the alternative ways of completing a unique definition are discussed, and the ''prong structure'' of the defining equations is elucidated. Several generalizations and variants of Chisholm approximants are described: N-variable diagonal, 2-variable simple off-diagonal, N-variable simple and general off-diagonal, and rotationally covariant 2-variable approximants. All of the 2-variable approximants are capable of representing singularities of functions of two variables, and of analytically continuing beyond the polycylinder of convergence of the double series. 8 figures

  4. Chebyshev polynomial approximation to approximate partial differential equations

    OpenAIRE

    Caporale, Guglielmo Maria; Cerrato, Mario

    2008-01-01

    This pa per suggests a simple method based on Chebyshev approximation at Chebyshev nodes to approximate partial differential equations. The methodology simply consists in determining the value function by using a set of nodes and basis functions. We provide two examples. Pricing an European option and determining the best policy for chatting down a machinery. The suggested method is flexible, easy to program and efficient. It is also applicable in other fields, providing efficient solutions t...

  5. Adiabatic Invariant Treatment of a Collapsing Sphere of Quantized Dust

    OpenAIRE

    Roberto CasadioDipartimento di Fisica, Universita' di Bologna and INFN, Bologna; Fabio Finelli(Dipartimento di Fisica, Universita' di Bologna and INFN, Bologna); Giovanni Venturi(Department of Physics, University of Bologna, and Istituto Nazionale di Fisica Nucleare, Sezione di Bologna, Italy)

    2015-01-01

    The semiclassical collapse of a sphere of quantized dust is studied. A Born-Oppenheimer decomposition is performed for the wave function of the system and the semiclassical limit is considered for the gravitational part. The method of adiabatic invariants for time dependent Hamiltonians is then employed to find (approximate) solutions to the quantum dust equations of motions. This allows us to obtain corrections to the adiabatic approximation of the dust states associated with the time evolut...

  6. The efficiency of Flory approximation

    International Nuclear Information System (INIS)

    The Flory approximation for the self-avoiding chain problem is compared with a conventional perturbation theory expansion. While in perturbation theory each term is averaged over the unperturbed set of configurations, the Flory approximation is equivalent to the perturbation theory with the averaging over the stretched set of configurations. This imposes restrictions on the integration domain in higher order terms and they can be treated self-consistently. The accuracy δν/ν of Flory approximation for self-avoiding chain problems is estimated to be 2-5% for 1 < d < 4. (orig.)

  7. Approximate Reanalysis in Topology Optimization

    DEFF Research Database (Denmark)

    Amir, Oded; Bendsøe, Martin P.; Sigmund, Ole

    2009-01-01

    In the nested approach to structural optimization, most of the computational effort is invested in the solution of the finite element analysis equations. In this study, the integration of an approximate reanalysis procedure into the framework of topology optimization of continuum structures is...... investigated. The nested optimization problem is re-formulated to accommodate the use of an approximate displacement vector and the design sensitivities are derived accordingly. It is shown that relatively rough approximations are acceptable since the errors are taken into account in the sensitivity analysis...

  8. Topological Issues In Effective Quantum Theories (skyrmions, Doublet Structure)

    CERN Document Server

    Vaidya, S M

    1998-01-01

    The Born-Oppenheimer (B-O) approximation is an intuitively appealing as well as an efficient scheme to discuss quantum theories that allow a natural separation of degrees of freedom according to energy scales. This dissertation studies a subtle and remarkable interaction between two topological effects in certain effective quantum theories, one being the violation of parity ${\\cal P}$ and time-reversal ${\\cal T}$ symmetries in the quantum description of shapes, the other being the geometric phase arising from the Born-Oppenheimer approximation. There are numerous examples of approximately degenerate states of opposite parity in molecular and nuclear physics. It has also been suggested that such doubles occur in certain heavy baryons. We discuss the theoretical foundations of these doubles in detail, emphasizing their topological and bundle-theoretical underpinnings...

  9. Weighted approximation with varying weight

    CERN Document Server

    Totik, Vilmos

    1994-01-01

    A new construction is given for approximating a logarithmic potential by a discrete one. This yields a new approach to approximation with weighted polynomials of the form w"n"(" "= uppercase)P"n"(" "= uppercase). The new technique settles several open problems, and it leads to a simple proof for the strong asymptotics on some L p(uppercase) extremal problems on the real line with exponential weights, which, for the case p=2, are equivalent to power- type asymptotics for the leading coefficients of the corresponding orthogonal polynomials. The method is also modified toyield (in a sense) uniformly good approximation on the whole support. This allows one to deduce strong asymptotics in some L p(uppercase) extremal problems with varying weights. Applications are given, relating to fast decreasing polynomials, asymptotic behavior of orthogonal polynomials and multipoint Pade approximation. The approach is potential-theoretic, but the text is self-contained.

  10. Approximate maximizers of intricacy functionals

    CERN Document Server

    Buzzi, Jerome

    2009-01-01

    G. Edelman, O. Sporns, and G. Tononi introduced in theoretical biology the neural complexity of a family of random variables. This functional is a special case of intricacy, i.e., an average of the mutual information of subsystems whose weights have good mathematical properties. Moreover, its maximum value grows at a definite speed with the size of the system. In this work, we compute exactly this speed of growth by building "approximate maximizers" subject to an entropy condition. These approximate maximizers work simultaneously for all intricacies. We also establish some properties of arbitrary approximate maximizers, in particular the existence of a threshold in the size of subsystems of approximate maximizers: most smaller subsystems are almost equidistributed, most larger subsystems determine the full system. The main ideas are a random construction of almost maximizers with a high statistical symmetry and the consideration of entropy profiles, i.e., the average entropies of sub-systems of a given size. ...

  11. Metrical Diophantine approximation for quaternions

    CERN Document Server

    Dodson, Maurice

    2011-01-01

    The metrical theory of Diophantine approximation for quaternions is developed using recent results in the general theory. In particular, Quaternionic analogues of the classical theorems of Khintchine, Jarnik and Jarnik-Besicovitch are established.

  12. Metrical Diophantine approximation for quaternions

    Science.gov (United States)

    Dodson, Maurice; Everitt, Brent

    2014-11-01

    Analogues of the classical theorems of Khintchine, Jarnik and Jarnik-Besicovitch in the metrical theory of Diophantine approximation are established for quaternions by applying results on the measure of general `lim sup' sets.

  13. Reinforcement Learning via AIXI Approximation

    OpenAIRE

    Veness, Joel; Ng, Kee Siong; Hutter, Marcus; Silver, David

    2010-01-01

    This paper introduces a principled approach for the design of a scalable general reinforcement learning agent. This approach is based on a direct approximation of AIXI, a Bayesian optimality notion for general reinforcement learning agents. Previously, it has been unclear whether the theory of AIXI could motivate the design of practical algorithms. We answer this hitherto open question in the affirmative, by providing the first computationally feasible approximation to the AIXI agent. To deve...

  14. Binary nucleation beyond capillarity approximation

    OpenAIRE

    Kalikmanov, V.I.

    2010-01-01

    Large discrepancies between binary classical nucleation theory (BCNT) and experiments result from adsorption effects and inability of BCNT, based on the phenomenological capillarity approximation, to treat small clusters. We propose a model aimed at eliminating both of these deficiencies. Adsorption is taken into account within Gibbsian approximation. Binary clusters are treated by means of statistical-mechanical considerations: tracing out the molecular degrees of freedom of the more volatil...

  15. Approximate factorization with source terms

    Science.gov (United States)

    Shih, T. I.-P.; Chyu, W. J.

    1991-01-01

    A comparative evaluation is made of three methodologies with a view to that which offers the best approximate factorization error. While two of these methods are found to lead to more efficient algorithms in cases where factors which do not contain source terms can be diagonalized, the third method used generates the lowest approximate factorization error. This method may be preferred when the norms of source terms are large, and transient solutions are of interest.

  16. Chebyshev approximation for multivariate functions

    OpenAIRE

    Sukhorukova, Nadezda; Ugon, Julien; Yost, David

    2015-01-01

    In this paper, we derive optimality conditions (Chebyshev approximation) for multivariate functions. The theory of Chebyshev (uniform) approximation for univariate functions is very elegant. The optimality conditions are based on the notion of alternance (maximal deviation points with alternating deviation signs). It is not very straightforward, however, how to extend the notion of alternance to the case of multivariate functions. There have been several attempts to extend the theory of Cheby...

  17. Analytic Approximations for Spread Options

    OpenAIRE

    Carol Alexander; Aanand Venkatramanan

    2007-01-01

    Even in the simple case that two price processes follow correlated geometric Brownian motions with constant volatility no analytic formula for the price of a standard European spread option has been derived, except when the strike is zero in which case the option becomes an exchange option. This paper expresses the price of a spread option as the price of a compound exchange option and hence derives a new analytic approximation for its price and hedge ratios. This approximation has several ad...

  18. Wavelet Sparse Approximate Inverse Preconditioners

    Science.gov (United States)

    Chan, Tony F.; Tang, W.-P.; Wan, W. L.

    1996-01-01

    There is an increasing interest in using sparse approximate inverses as preconditioners for Krylov subspace iterative methods. Recent studies of Grote and Huckle and Chow and Saad also show that sparse approximate inverse preconditioner can be effective for a variety of matrices, e.g. Harwell-Boeing collections. Nonetheless a drawback is that it requires rapid decay of the inverse entries so that sparse approximate inverse is possible. However, for the class of matrices that, come from elliptic PDE problems, this assumption may not necessarily hold. Our main idea is to look for a basis, other than the standard one, such that a sparse representation of the inverse is feasible. A crucial observation is that the kind of matrices we are interested in typically have a piecewise smooth inverse. We exploit this fact, by applying wavelet techniques to construct a better sparse approximate inverse in the wavelet basis. We shall justify theoretically and numerically that our approach is effective for matrices with smooth inverse. We emphasize that in this paper we have only presented the idea of wavelet approximate inverses and demonstrated its potential but have not yet developed a highly refined and efficient algorithm.

  19. Shearlets and Optimally Sparse Approximations

    CERN Document Server

    Kutyniok, Gitta; Lim, Wang-Q

    2011-01-01

    Multivariate functions are typically governed by anisotropic features such as edges in images or shock fronts in solutions of transport-dominated equations. One major goal both for the purpose of compression as well as for an efficient analysis is the provision of optimally sparse approximations of such functions. Recently, cartoon-like images were introduced in 2D and 3D as a suitable model class, and approximation properties were measured by considering the decay rate of the $L^2$ error of the best $N$-term approximation. Shearlet systems are to date the only representation system, which provide optimally sparse approximations of this model class in 2D as well as 3D. Even more, in contrast to all other directional representation systems, a theory for compactly supported shearlet frames was derived which moreover also satisfy this optimality benchmark. This chapter shall serve as an introduction to and a survey about sparse approximations of cartoon-like images by band-limited and also compactly supported sh...

  20. Relativistic regular approximations revisited: An infinite-order relativistic approximation

    International Nuclear Information System (INIS)

    The concept of the regular approximation is presented as the neglect of the energy dependence of the exact Foldy - Wouthuysen transformation of the Dirac Hamiltonian. Expansion of the normalization terms leads immediately to the zeroth-order regular approximation (ZORA) and first-order regular approximation (FORA) Hamiltonians as the zeroth- and first-order terms of the expansion. The expansion may be taken to infinite order by using an un-normalized Foldy - Wouthuysen transformation, which results in the ZORA Hamiltonian and a non-unit metric. This infinite-order regular approximation, IORA, has eigenvalues which differ from the Dirac eigenvalues by order E3/c4 for a hydrogen-like system, which is a considerable improvement over the ZORA eigenvalues, and similar to the non-variational FORA energies. A further perturbation analysis yields a third-order correction to the IORA energies, TIORA. Results are presented for several systems including the neutral U atom. The IORA eigenvalues for all but the 1s spinor of the neutral system are superior even to the scaled ZORA energies, which are exact for the hydrogenic system. The third-order correction reduces the IORA error for the inner orbitals to a very small fraction of the Dirac eigenvalue. copyright 1999 American Institute of Physics

  1. How large are nonadiabatic effects in atomic and diatomic systems?

    Science.gov (United States)

    Yang, Yubo; Kylänpää, Ilkka; Tubman, Norm M; Krogel, Jaron T; Hammes-Schiffer, Sharon; Ceperley, David M

    2015-09-28

    With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. In this work, we calculate the non-relativistic ground-state energies of atomic and molecular systems without the Born-Oppenheimer approximation. For this purpose, we utilize the fixed-node diffusion Monte Carlo method, in which the nodes depend on both the electronic and ionic positions. We report ground-state energies for all systems studied, ionization energies for the first-row atoms and atomization energies for the first-row hydrides. We find the ionization energies of the atoms to be nearly independent of the Born-Oppenheimer approximation, within the accuracy of our results. The atomization energies of molecular systems, however, show small effects of the nonadiabatic coupling between electrons and nuclei. PMID:26429012

  2. How large are nonadiabatic effects in atomic and diatomic systems?

    International Nuclear Information System (INIS)

    With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. In this work, we calculate the non-relativistic ground-state energies of atomic and molecular systems without the Born-Oppenheimer approximation. For this purpose, we utilize the fixed-node diffusion Monte Carlo method, in which the nodes depend on both the electronic and ionic positions. We report ground-state energies for all systems studied, ionization energies for the first-row atoms and atomization energies for the first-row hydrides. We find the ionization energies of the atoms to be nearly independent of the Born-Oppenheimer approximation, within the accuracy of our results. The atomization energies of molecular systems, however, show small effects of the nonadiabatic coupling between electrons and nuclei

  3. Communication: Vibrational and vibronic coherences in the two dimensional spectroscopy of coupled electron-nuclear motion

    International Nuclear Information System (INIS)

    We theoretically investigate the photon-echo spectroscopy of coupled electron-nuclear quantum dynamics. Two situations are treated. In the first case, the Born-Oppenheimer (adiabatic) approximation holds. It is then possible to interpret the two-dimensional (2D) spectra in terms of vibrational motion taking place in different electronic states. In particular, pure vibrational coherences which are related to oscillations in the time-dependent third-order polarization can be identified. This concept fails in the second case, where strong non-adiabatic coupling leads to the breakdown of the Born-Oppenheimer-approximation. Then, the 2D-spectra reveal a complicated vibronic structure and vibrational coherences cannot be disentangled from the electronic motion

  4. How large are nonadiabatic effects in atomic and diatomic systems?

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Yubo, E-mail: yyang173@illinois.edu, E-mail: normantubman2015@u.northwestern.edu; Tubman, Norm M., E-mail: yyang173@illinois.edu, E-mail: normantubman2015@u.northwestern.edu; Ceperley, David M. [Department of Physics, University of Illinois, Urbana, Illinois 61801 (United States); Kylänpää, Ilkka [Department of Physics, University of Illinois, Urbana, Illinois 61801 (United States); Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere (Finland); Krogel, Jaron T. [Oak Ridge National Laboratory, Materials Sciences & Technology Division, Oak Ridge, Tennessee 37831 (United States); Hammes-Schiffer, Sharon [Department of Chemistry, University of Illinois, Urbana, Illinois 61801 (United States)

    2015-09-28

    With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. In this work, we calculate the non-relativistic ground-state energies of atomic and molecular systems without the Born-Oppenheimer approximation. For this purpose, we utilize the fixed-node diffusion Monte Carlo method, in which the nodes depend on both the electronic and ionic positions. We report ground-state energies for all systems studied, ionization energies for the first-row atoms and atomization energies for the first-row hydrides. We find the ionization energies of the atoms to be nearly independent of the Born-Oppenheimer approximation, within the accuracy of our results. The atomization energies of molecular systems, however, show small effects of the nonadiabatic coupling between electrons and nuclei.

  5. How Large are Nonadiabatic Effects in Atomic and Diatomic Systems?

    CERN Document Server

    Yang, Yubo; Tubman, Norm; Krogel, Jaron; Hammes-Schiffer, Sharon; Ceperley, David

    2015-01-01

    With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. In this work we calculate the non-relativistic ground-state energies of atomic and molecular systems without the Born-Oppenheimer approximation. For this purpose we utilize the fixed-node diffusion Monte Carlo method, in which the nodes depend on both the electronic and ionic positions. We report ground-state energies for all systems studied, ionization energies for the first-row atoms and atomization energies for the first-row hydrides. We find the ionization energies of the atoms to be nearly independent of the Born-Oppenheimer approximation, within the accuracy of our results. The atomization energies of molecular systems, however, show small effects of the nonadiabatic coupling between electrons and nuclei.

  6. How large are nonadiabatic effects in atomic and diatomic systems?

    Science.gov (United States)

    Yang, Yubo; Kylänpää, Ilkka; Tubman, Norm M.; Krogel, Jaron T.; Hammes-Schiffer, Sharon; Ceperley, David M.

    2015-09-01

    With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. In this work, we calculate the non-relativistic ground-state energies of atomic and molecular systems without the Born-Oppenheimer approximation. For this purpose, we utilize the fixed-node diffusion Monte Carlo method, in which the nodes depend on both the electronic and ionic positions. We report ground-state energies for all systems studied, ionization energies for the first-row atoms and atomization energies for the first-row hydrides. We find the ionization energies of the atoms to be nearly independent of the Born-Oppenheimer approximation, within the accuracy of our results. The atomization energies of molecular systems, however, show small effects of the nonadiabatic coupling between electrons and nuclei.

  7. Electron-vibration coupling induced renormalization in the photoemission spectrum of diamondoids

    Science.gov (United States)

    Gali, Adam; Demján, Tamás; Vörös, Márton; Thiering, Gergő; Cannuccia, Elena; Marini, Andrea

    2016-04-01

    The development of theories and methods devoted to the accurate calculation of the electronic quasi-particle states and levels of molecules, clusters and solids is of prime importance to interpret the experimental data. These quantum systems are often modelled by using the Born-Oppenheimer approximation where the coupling between the electrons and vibrational modes is not fully taken into account, and the electrons are treated as pure quasi-particles. Here, we show that in small diamond cages, called diamondoids, the electron-vibration coupling leads to the breakdown of the electron quasi-particle picture. More importantly, we demonstrate that the strong electron-vibration coupling is essential to properly describe the overall lineshape of the experimental photoemission spectrum. This cannot be obtained by methods within Born-Oppenheimer approximation. Moreover, we deduce a link between the vibronic states found by our many-body perturbation theory approach and the well-known Jahn-Teller effect.

  8. Communication: Vibrational and vibronic coherences in the two dimensional spectroscopy of coupled electron-nuclear motion

    Energy Technology Data Exchange (ETDEWEB)

    Albert, Julian; Falge, Mirjam; Hildenbrand, Heiko; Engel, Volker [Universität Würzburg, Institut für Physikalische und Theoretische Chemie, Emil-Fischer-Str. 42, Campus Nord, Am Hubland, 97074 Würzburg (Germany); Gomez, Sandra; Sola, Ignacio R. [Departamento de Quimica Fisica, Universidad Complutense, 28040 Madrid (Spain)

    2015-07-28

    We theoretically investigate the photon-echo spectroscopy of coupled electron-nuclear quantum dynamics. Two situations are treated. In the first case, the Born-Oppenheimer (adiabatic) approximation holds. It is then possible to interpret the two-dimensional (2D) spectra in terms of vibrational motion taking place in different electronic states. In particular, pure vibrational coherences which are related to oscillations in the time-dependent third-order polarization can be identified. This concept fails in the second case, where strong non-adiabatic coupling leads to the breakdown of the Born-Oppenheimer-approximation. Then, the 2D-spectra reveal a complicated vibronic structure and vibrational coherences cannot be disentangled from the electronic motion.

  9. Approximation methods in probability theory

    CERN Document Server

    Čekanavičius, Vydas

    2016-01-01

    This book presents a wide range of well-known and less common methods used for estimating the accuracy of probabilistic approximations, including the Esseen type inversion formulas, the Stein method as well as the methods of convolutions and triangle function. Emphasising the correct usage of the methods presented, each step required for the proofs is examined in detail. As a result, this textbook provides valuable tools for proving approximation theorems. While Approximation Methods in Probability Theory will appeal to everyone interested in limit theorems of probability theory, the book is particularly aimed at graduate students who have completed a standard intermediate course in probability theory. Furthermore, experienced researchers wanting to enlarge their toolkit will also find this book useful.

  10. Concept Approximation between Fuzzy Ontologies

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    Fuzzy ontologies are efficient tools to handle fuzzy and uncertain knowledge on the semantic web; but there are heterogeneity problems when gaining interoperability among different fuzzy ontologies. This paper uses concept approximation between fuzzy ontologies based on instances to solve the heterogeneity problems. It firstly proposes an instance selection technology based on instance clustering and weighting to unify the fuzzy interpretation of different ontologies and reduce the number of instances to increase the efficiency. Then the paper resolves the problem of computing the approximations of concepts into the problem of computing the least upper approximations of atom concepts. It optimizes the search strategies by extending atom concept sets and defining the least upper bounds of concepts to reduce the searching space of the problem. An efficient algorithm for searching the least upper bounds of concept is given.

  11. An Approximation Ratio for Biclustering

    OpenAIRE

    Puolamäki, Kai; Hanhijärvi, Sami; Garriga, Gemma C

    2007-01-01

    The problem of biclustering consists of the simultaneous clustering of rows and columns of a matrix such that each of the submatrices induced by a pair of row and column clusters is as uniform as possible. In this paper we approximate the optimal biclustering by applying one-way clustering algorithms independently on the rows and on the columns of the input matrix. We show that such a solution yields a worst-case approximation ratio of 1+sqrt(2) under L1-norm for 0-1 valued matrices, and of 2...

  12. An Approximation Ratio for Biclustering

    CERN Document Server

    Puolamäki, Kai; Garriga, Gemma C

    2007-01-01

    The problem of biclustering consists of the simultaneous clustering of rows and columns of a matrix such that each of the submatrices induced by a pair of row and column clusters is as uniform as possible. In this paper we approximate the optimal biclustering by applying one-way clustering algorithms independently on the rows and on the columns of the input matrix. We show that such a solution yields a worst-case approximation ratio of 1+sqrt(2) under L1-norm for 0-1 valued matrices, and of 2 under L2-norm for real valued matrices.

  13. Shearlets and Optimally Sparse Approximations

    DEFF Research Database (Denmark)

    Kutyniok, Gitta; Lemvig, Jakob; Lim, Wang-Q

    Multivariate functions are typically governed by anisotropic features such as edges in images or shock fronts in solutions of transport-dominated equations. One major goal both for the purpose of compression as well as for an efficient analysis is the provision of optimally sparse approximations of...... provide optimally sparse approximations of this model class in 2D as well as 3D. Even more, in contrast to all other directional representation systems, a theory for compactly supported shearlet frames was derived which moreover also satisfy this optimality benchmark. This chapter shall serve as an...

  14. Approximate Reasoning with Fuzzy Booleans

    NARCIS (Netherlands)

    Broek, van den P.M.; Noppen, J.A.R.

    2004-01-01

    This paper introduces, in analogy to the concept of fuzzy numbers, the concept of fuzzy booleans, and examines approximate reasoning with the compositional rule of inference using fuzzy booleans. It is shown that each set of fuzzy rules is equivalent to a set of fuzzy rules with singleton crisp ante

  15. Truthful approximations to range voting

    DEFF Research Database (Denmark)

    Filos-Ratsika, Aris; Miltersen, Peter Bro

    We consider the fundamental mechanism design problem of approximate social welfare maximization under general cardinal preferences on a finite number of alternatives and without money. The well-known range voting scheme can be thought of as a non-truthful mechanism for exact social welfare maximi...

  16. Analytical Approximations to Galaxy Clustering

    OpenAIRE

    Mo, H. J.

    1997-01-01

    We discuss some recent progress in constructing analytic approximations to the galaxy clustering. We show that successful models can be constructed for the clustering of both dark matter and dark matter haloes. Our understanding of galaxy clustering and galaxy biasing can be greatly enhanced by these models.

  17. Ultrafast Approximation for Phylogenetic Bootstrap

    NARCIS (Netherlands)

    Bui Quang Minh, [No Value; Nguyen, Thi; von Haeseler, Arndt

    2013-01-01

    Nonparametric bootstrap has been a widely used tool in phylogenetic analysis to assess the clade support of phylogenetic trees. However, with the rapidly growing amount of data, this task remains a computational bottleneck. Recently, approximation methods such as the RAxML rapid bootstrap (RBS) and

  18. Approximation by Penultimate Stable Laws

    NARCIS (Netherlands)

    L.F.M. de Haan (Laurens); L. Peng (Liang); H. Iglesias Pereira

    1997-01-01

    textabstractIn certain cases partial sums of i.i.d. random variables with finite variance are better approximated by a sequence of stable distributions with indices \\\\alpha_n \\\\to 2 than by a normal distribution. We discuss when this happens and how much the convergence rate can be improved by using

  19. Approximation properties of haplotype tagging

    Directory of Open Access Journals (Sweden)

    Dreiseitl Stephan

    2006-01-01

    Full Text Available Abstract Background Single nucleotide polymorphisms (SNPs are locations at which the genomic sequences of population members differ. Since these differences are known to follow patterns, disease association studies are facilitated by identifying SNPs that allow the unique identification of such patterns. This process, known as haplotype tagging, is formulated as a combinatorial optimization problem and analyzed in terms of complexity and approximation properties. Results It is shown that the tagging problem is NP-hard but approximable within 1 + ln((n2 - n/2 for n haplotypes but not approximable within (1 - ε ln(n/2 for any ε > 0 unless NP ⊂ DTIME(nlog log n. A simple, very easily implementable algorithm that exhibits the above upper bound on solution quality is presented. This algorithm has running time O((2m - p + 1 ≤ O(m(n2 - n/2 where p ≤ min(n, m for n haplotypes of size m. As we show that the approximation bound is asymptotically tight, the algorithm presented is optimal with respect to this asymptotic bound. Conclusion The haplotype tagging problem is hard, but approachable with a fast, practical, and surprisingly simple algorithm that cannot be significantly improved upon on a single processor machine. Hence, significant improvement in computatational efforts expended can only be expected if the computational effort is distributed and done in parallel.

  20. Low Rank Approximation in $G_0W_0$ Approximation

    CERN Document Server

    Shao, Meiyue; Yang, Chao; Liu, Fang; da Jornada, Felipe H; Deslippe, Jack; Louie, Steven G

    2016-01-01

    The single particle energies obtained in a Kohn--Sham density functional theory (DFT) calculation are generally known to be poor approximations to electron excitation energies that are measured in transport, tunneling and spectroscopic experiments such as photo-emission spectroscopy. The correction to these energies can be obtained from the poles of a single particle Green's function derived from a many-body perturbation theory. From a computational perspective, the accuracy and efficiency of such an approach depends on how a self energy term that properly accounts for dynamic screening of electrons is approximated. The $G_0W_0$ approximation is a widely used technique in which the self energy is expressed as the convolution of a non-interacting Green's function ($G_0$) and a screened Coulomb interaction ($W_0$) in the frequency domain. The computational cost associated with such a convolution is high due to the high complexity of evaluating $W_0$ at multiple frequencies. In this paper, we discuss how the cos...

  1. Wave Mechanics of a Two Wire Atomic Beamsplitter

    OpenAIRE

    Bortolotti, Daniele C. E.; Bohn, John L.

    2003-01-01

    We consider the problem of an atomic beam propagating quantum mechanically through an atom beam splitter. Casting the problem in an adiabatic representation (in the spirit of the Born-Oppenheimer approximation in molecular physics) sheds light on explicit effects due to non-adiabatic passage of the atoms through the splitter region. We are thus able to probe the fully three dimensional structure of the beam splitter, gathering quantitative information about mode-mixing, splitting ratios,and r...

  2. Wave Mechanics of a Two Wire Atomic Beamsplitter

    CERN Document Server

    Bortolotti, D C E; Bortolotti, Daniele C. E.; Bohn, John L.

    2004-01-01

    We consider the problem of an atomic beam propagating quantum mechanically through an atom beam splitter. Casting the problem in an adiabatic representation (in the spirit of the Born-Oppenheimer approximation in molecular physics) sheds light on explicit effects due to non-adiabatic passage of the atoms through the splitter region. We are thus able to probe the fully three dimensional structure of the beam splitter, gathering quantitative information about mode-mixing, splitting ratios,and reflection and transmission probabilities.

  3. Wave mechanics of a two-wire atomic beam splitter

    International Nuclear Information System (INIS)

    We consider the problem of an atomic beam propagating quantum mechanically through an atom beam splitter. Casting the problem in an adiabatic representation (in the spirit of the Born-Oppenheimer approximation in molecular physics) sheds light on explicit effects due to nonadiabatic passage of the atoms through the splitter region. We are thus able to probe the fully three-dimensional structure of the beam splitter, gathering quantitative information about mode mixing, splitting ratios, and reflection and transmission probabilities

  4. Semiclassical collapse of a sphere of dust

    OpenAIRE

    Roberto CasadioDepartment of Physics University of Bologna and Istituto Nazionale di Fisica Nucleare, Sezione di Bologna; Giovanni Venturi(Department of Physics, University of Bologna, and Istituto Nazionale di Fisica Nucleare, Sezione di Bologna, Italy)

    2015-01-01

    The semiclassical collapse of a homogeneous sphere of dust is studied. After identifying the independent dynamical variables, the system is canonically quantised and coupled equations describing matter (dust) and gravitation are obtained. The conditions for the validity of the adiabatic (Born--Oppenheimer) and semiclassical approximations are derived. Further on neglecting back--reaction effects, it is shown that in the vicinity of the horizon and inside the dust the Wightman function for a c...

  5. Dirichlet eigenvalues of cones in the small aperture limit

    OpenAIRE

    Ourmières-Bonafos, Thomas

    2014-01-01

    We are interested in finite cones of fixed height 1 parametrized by their opening angle. We study the eigenpairs of the Dirichlet Laplacian in such domains when their apertures tend to 0. We provide multi-scale asymptotics for eigenpairs associated with the lowest eigenvalues of each fiber of the Dirichlet Laplacian. In order to do this, we investigate the family of their one-dimensional Born-Oppenheimer approximations. The eigenvalue asymptotics involves powers of the cube root of the apertu...

  6. A mathematical and computational review of Hartree-Fock SCF methods in Quantum Chemistry

    OpenAIRE

    Echenique, Pablo; Alonso, José Luis

    2007-01-01

    Abstract We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for the electronic problem. Special emphasis is placed in the most relevant mathematical aspects of the theoretical derivation of the final equations, as well as in the results regarding the existence and uniqueness of the...

  7. Neutron Resonances in Systems of Few Nuclei and Their Possible Role in Radiation of Overdense Stars

    International Nuclear Information System (INIS)

    Exact analytical solutions of three- and four-body systems made of one light particle and other heavy particles have been obtained in the model of Born-Oppenheimer approximation with two-body separable interactions. In the case of neutron scattering on a subsystem of few fixed nuclei the appearance of new resonance quantum states has been shown as well as their dependence on distances between heavy nuclei. The applications of new phenomena to overdense stars radiation are considered. (author)

  8. Variational calculations on the hydrogen molecular ion

    OpenAIRE

    Taylor, J. M.; Yan, Zong-Chao; Dalgarno, A.; Babb, J. F.

    1998-01-01

    We present high-precision non-relativistic variational calculations of bound vibrational-rotational state energies for the $H_2^+$ and $D_2^+$ molecular ions in each of the lowest electronic states of $\\Sigma_g$, $\\Sigma_u$, and $\\Pi_u$ symmetry. The calculations are carried out including coupling between $\\Sigma$ and $\\Pi$ states but without using the Born-Oppenheimer or any adiabatic approximation. Convergence studies are presented which indicate that the resulting energies for low-lying le...

  9. Photodissociation of the HeH+ molecular ion

    International Nuclear Information System (INIS)

    The photodissociation cross section of the molecular ion HeH+ was calculated within the Born-Oppenheimer approximation for a parallel, a perpendicular, and an isotropic orientation of the molecular axis with respect to the field, considering also different initial vibrational and rotational states. The results were compared to recent data from a free-electron laser experiment performed at the FLASH facility. Within the experimental uncertainties theoretical and experimental results are compatible with each other.

  10. The effect of dressing on high-order harmonic generation in vibrating H$_2$ molecules

    OpenAIRE

    Chirila, C. C.; Lein, M.

    2008-01-01

    We develop the strong-field approximation for high-order harmonic generation in hydrogen molecules, including the vibrational motion and the laser-induced coupling of the lowest two Born-Oppenheimer states in the molecular ion that is created by the initial ionization of the molecule. We show that the field dressing becomes important at long laser wavelengths ($\\approx 2 \\mu$m), leading to an overall reduction of harmonic generation and modifying the ratio of harmonic signals from different i...

  11. Approximate Matching of Hierarchial Data

    DEFF Research Database (Denmark)

    Augsten, Nikolaus

    formally proof that the pq-gram index can be incrementally updated based on the log of edit operations without reconstructing intermediate tree versions. The incremental update is independent of the data size and scales to a large number of changes in the data. We introduce windowed pq-grams for the......-gram based distance between streets, introduces a global greedy matching that guarantees stable pairs, and links addresses that are stored with different granularity. The connector has been successfully tested with public administration databases. Our extensive experiments on both synthetic and real world......The goal of this thesis is to design, develop, and evaluate new methods for the approximate matching of hierarchical data represented as labeled trees. In approximate matching scenarios two items should be matched if they are similar. Computing the similarity between labeled trees is hard as in...

  12. Approximate Privacy: Foundations and Quantification

    CERN Document Server

    Feigenbaum, Joan; Schapira, Michael

    2009-01-01

    Increasing use of computers and networks in business, government, recreation, and almost all aspects of daily life has led to a proliferation of online sensitive data about individuals and organizations. Consequently, concern about the privacy of these data has become a top priority, particularly those data that are created and used in electronic commerce. There have been many formulations of privacy and, unfortunately, many negative results about the feasibility of maintaining privacy of sensitive data in realistic networked environments. We formulate communication-complexity-based definitions, both worst-case and average-case, of a problem's privacy-approximation ratio. We use our definitions to investigate the extent to which approximate privacy is achievable in two standard problems: the second-price Vickrey auction and the millionaires problem of Yao. For both the second-price Vickrey auction and the millionaires problem, we show that not only is perfect privacy impossible or infeasibly costly to achieve...

  13. Hydrogen: Beyond the Classic Approximation

    International Nuclear Information System (INIS)

    The classical nucleus approximation is the most frequently used approach for the resolution of problems in condensed matter physics.However, there are systems in nature where it is necessary to introduce the nuclear degrees of freedom to obtain a correct description of the properties.Examples of this, are the systems with containing hydrogen.In this work, we have studied the resolution of the quantum nuclear problem for the particular case of the water molecule.The Hartree approximation has been used, i.e. we have considered that the nuclei are distinguishable particles.In addition, we have proposed a model to solve the tunneling process, which involves the resolution of the nuclear problem for configurations of the system away from its equilibrium position

  14. Concentration Bounds for Stochastic Approximations

    CERN Document Server

    Frikha, Noufel

    2012-01-01

    We obtain non asymptotic concentration bounds for two kinds of stochastic approximations. We first consider the deviations between the expectation of a given function of the Euler scheme of some diffusion process at a fixed deterministic time and its empirical mean obtained by the Monte-Carlo procedure. We then give some estimates concerning the deviation between the value at a given time-step of a stochastic approximation algorithm and its target. Under suitable assumptions both concentration bounds turn out to be Gaussian. The key tool consists in exploiting accurately the concentration properties of the increments of the schemes. For the first case, as opposed to the previous work of Lemaire and Menozzi (EJP, 2010), we do not have any systematic bias in our estimates. Also, no specific non-degeneracy conditions are assumed.

  15. Waveless Approximation Theories of Gravity

    CERN Document Server

    Isenberg, J A

    2007-01-01

    The analysis of a general multibody physical system governed by Einstein's equations in quite difficult, even if numerical methods (on a computer) are used. Some of the difficulties -- many coupled degrees of freedom, dynamic instability -- are associated with the presence of gravitational waves. We have developed a number of ``waveless approximation theories'' (WAT) which repress the gravitational radiation and thereby simplify the analysis. The matter, according to these theories, evolves dynamically. The gravitational field, however, is determined at each time step by a set of elliptic equations with matter sources. There is reason to believe that for many physical systems, the WAT-generated system evolution is a very accurate approximation to that generated by the full Einstein theory.

  16. On Approximability of Block Sorting

    CERN Document Server

    Narayanaswamy, N S

    2011-01-01

    Block Sorting is a well studied problem, motivated by its applications in Optical Character Recognition (OCR), and Computational Biology. Block Sorting has been shown to be NP-Hard, and two separate polynomial time 2-approximation algorithms have been designed for the problem. But questions like whether a better approximation algorithm can be designed, and whether the problem is APX-Hard have been open for quite a while now. In this work we answer the latter question by proving Block Sorting to be Max-SNP-Hard (APX-Hard). The APX-Hardness result is based on a linear reduction of Max-3SAT to Block Sorting. We also provide a new lower bound for the problem via a new parametrized problem k-Block Merging.

  17. Variance approximation under balanced sampling

    OpenAIRE

    Deville, Jean-Claude; Tillé, Yves

    2016-01-01

    A balanced sampling design has the interesting property that Horvitz–Thompson estimators of totals for a set of balancing variables are equal to the totals we want to estimate, therefore the variance of Horvitz–Thompson estimators of variables of interest are reduced in function of their correlations with the balancing variables. Since it is hard to derive an analytic expression for the joint inclusion probabilities, we derive a general approximation of variance based on a residual technique....

  18. Approximating Metal-Insulator Transitions

    OpenAIRE

    Danieli, C.; Rayanov, K.; Pavlov, B.; Martin, G.; Flach, S

    2014-01-01

    We consider quantum wave propagation in one-dimensional quasiperiodic lattices. We propose an iterative construction of quasiperiodic potentials from sequences of potentials with increasing spatial period. At each finite iteration step the eigenstates reflect the properties of the limiting quasiperiodic potential properties up to a controlled maximum system size. We then observe approximate metal-insulator transitions (MIT) at the finite iteration steps. We also report evidence on mobility ed...

  19. Saddlepoint approximations to option prices

    OpenAIRE

    Rogers, L. C. G.; Zane, O.

    1999-01-01

    The use of saddlepoint approximations in statistics is a well-established technique for computing the distribution of a random variable whose moment generating function is known. In this paper, we apply the methodology to computing the prices of various European-style options, whose returns processes are not the Brownian motion with drift assumed in the Black-Scholes paradigm. Through a number of examples, we show that the methodology is generally accurate and fast.

  20. Approximate maximizers of intricacy functionals

    OpenAIRE

    Buzzi, Jerome; Zambotti, Lorenzo

    2009-01-01

    G. Edelman, O. Sporns, and G. Tononi introduced in theoretical biology the neural complexity of a family of random variables. This functional is a special case of intricacy, i.e., an average of the mutual information of subsystems whose weights have good mathematical properties. Moreover, its maximum value grows at a definite speed with the size of the system. In this work, we compute exactly this speed of growth by building "approximate maximizers" subject to an entropy condition. These appr...

  1. Stochastic approximation algorithms and applications

    CERN Document Server

    Kushner, Harold J

    1997-01-01

    In recent years algorithms of the stochastic approximation type have found applications in new and diverse areas, and new techniques have been developed for proofs of convergence and rate of convergence. The actual and potential applications in signal processing have exploded. New challenges have arisen in applications to adaptive control. This book presents a thorough coverage of the ODE method used to analyze these algorithms.

  2. Quantum Tunneling Beyond Semiclassical Approximation

    OpenAIRE

    Banerjee, Rabin; Majhi, Bibhas Ranjan

    2008-01-01

    Hawking radiation as tunneling by Hamilton-Jacobi method beyond semiclassical approximation is analysed. We compute all quantum corrections in the single particle action revealing that these are proportional to the usual semiclassical contribution. We show that a simple choice of the proportionality constants reproduces the one loop back reaction effect in the spacetime, found by conformal field theory methods, which modifies the Hawking temperature of the black hole. Using the law of black h...

  3. Approximate quantum and acoustic cloaking

    CERN Document Server

    Greenleaf, Allan; Lassas, Matti; Uhlmann, Gunther

    2008-01-01

    At any energy E > 0, we construct a sequence of bounded potentials $V^E_{n}, n\\in\\N$, supported in an annular region $B_{out}\\setminus B_{inn}$ in three-space, which act as approximate cloaks for solutions of Schr\\"odinger's equation: For any potential $V_0\\in L^\\infty(B_{inn})$ such that E is not a Neumann eigenvalue of $-\\Delta+V_0$ in $B_{inn}$, the scattering amplitudes $a_{V_0+V_n^E}(E,\\theta,\\omega)\\to 0$ as $n\\to\\infty$. The $V^E_{n}$ thus not only form a family of approximately transparent potentials, but also function as approximate invisibility cloaks in quantum mechanics. On the other hand, for $E$ close to interior eigenvalues, resonances develop and there exist {\\it almost trapped states} concentrated in $B_{inn}$. We derive the $V_n^E$ from singular, anisotropic transformation optics-based cloaks by a de-anisotropization procedure, which we call \\emph{isotropic transformation optics}. This technique uses truncation, inverse homogenization and spectral theory to produce nonsingular, isotropic app...

  4. Computer Experiments for Function Approximations

    Energy Technology Data Exchange (ETDEWEB)

    Chang, A; Izmailov, I; Rizzo, S; Wynter, S; Alexandrov, O; Tong, C

    2007-10-15

    This research project falls in the domain of response surface methodology, which seeks cost-effective ways to accurately fit an approximate function to experimental data. Modeling and computer simulation are essential tools in modern science and engineering. A computer simulation can be viewed as a function that receives input from a given parameter space and produces an output. Running the simulation repeatedly amounts to an equivalent number of function evaluations, and for complex models, such function evaluations can be very time-consuming. It is then of paramount importance to intelligently choose a relatively small set of sample points in the parameter space at which to evaluate the given function, and then use this information to construct a surrogate function that is close to the original function and takes little time to evaluate. This study was divided into two parts. The first part consisted of comparing four sampling methods and two function approximation methods in terms of efficiency and accuracy for simple test functions. The sampling methods used were Monte Carlo, Quasi-Random LP{sub {tau}}, Maximin Latin Hypercubes, and Orthogonal-Array-Based Latin Hypercubes. The function approximation methods utilized were Multivariate Adaptive Regression Splines (MARS) and Support Vector Machines (SVM). The second part of the study concerned adaptive sampling methods with a focus on creating useful sets of sample points specifically for monotonic functions, functions with a single minimum and functions with a bounded first derivative.

  5. Product Approximation of Grade and Precision

    Institute of Scientific and Technical Information of China (English)

    ZHANG Xian-yong; MO Zhi-wen

    2005-01-01

    The normal graded approximation and variable precision approximation are defined in approximate space. The relationship between graded approximation and variable precision approximation is studied, and an important formula of conversion between them is achieved. The product approximation of gradeand precision is defined and its basic properties are studied.

  6. Generalized gradient approximation made simple

    International Nuclear Information System (INIS)

    Generalized gradient approximations Exc = ∫ d3 r f(n↑, n↓, triangledown n↑, triangledown n↓) for the exchange-correlation energy typically surpass the accuracy of the local spin density approximation and compete with standard quantum-chemical methods in electronic-structure calculations. But the derivation and analytic expression for the integrand f tend to be complicated and over-parametrized. We present a simple derivation of a simple but accurate expression for f, involving no parameter other than fundamental-constants. The derivation invoices only general ideas (not details) of the real-space cutoff construction, and agrees closely with the result of this construction. Besides its greater simplicity, this PBE96 functional has other advantages over PW91: (1) The correct behavior of the correlation energy is recovered under uniform scaling to the high-density limit. (2) The linear response of the uniform electron gas agrees with the accurate local spin density prediction. 96:006128*1 Paper TuI 6 Many-body effects are hidden in the universal density functional. The interaction of degenerate states via two-body operators, such as the electron-electron repulsion (for describing multiplets or the interaction of molecular fragments at large separations) are thus not explicitly considered in the Kohn-Sham scheme. In practice the density functionals have to be approximated, and there is a fundamental difficulty which arises in the case of degeneracy. While density functionals should be universal, the effect of degeneracy is linked to the potential characteristic to the atom, molecule, or crystal. There are, however, several possibilities to treat degeneracy effects within density functional theory, a few of which will be discussed. These take profit of the use of two-body operators, which can be, but must not be, the physical electron-electron interaction

  7. Quantum Tunneling Beyond Semiclassical Approximation

    CERN Document Server

    Banerjee, Rabin

    2008-01-01

    Hawking radiation as tunneling by Hamilton-Jacobi method beyond semiclassical approximation is analysed. We compute all quantum corrections in the single particle action revealing that these are proportional to the usual semiclassical contribution. We show that a simple choice of the proportionality constants reproduces the one loop back reaction effect in the spacetime, found by conformal field theory methods, which modifies the Hawking temperature of the black hole. Using the law of black hole mechanics we give the corrections to the Bekenstein-Hawking area law following from the modified Hawking temperature. Some examples are explicitly worked out.

  8. Quantum tunneling beyond semiclassical approximation

    Science.gov (United States)

    Banerjee, Rabin; Ranjan Majhi, Bibhas

    2008-06-01

    Hawking radiation as tunneling by Hamilton-Jacobi method beyond semiclassical approximation is analysed. We compute all quantum corrections in the single particle action revealing that these are proportional to the usual semiclassical contribution. We show that a simple choice of the proportionality constants reproduces the one loop back reaction effect in the spacetime, found by conformal field theory methods, which modifies the Hawking temperature of the black hole. Using the law of black hole mechanics we give the corrections to the Bekenstein-Hawking area law following from the modified Hawking temperature. Some examples are explicitly worked out.

  9. Fermion Tunneling Beyond Semiclassical Approximation

    CERN Document Server

    Majhi, Bibhas Ranjan

    2008-01-01

    Applying the Hamilton-Jacobi method beyond the semiclassical approximation prescribed in \\cite{Majhi3} for the scalar particle, Hawking radiation as tunneling of Dirac particle through an event horizon is analysed. We show that, as before, all quantum corrections in the single particle action are proportional to the usual semiclassical contribution. We also compute the modifications to the Hawking temperature and Bekenstein-Hawking entropy for the Schwarzschild black hole. Finally, the coefficient of the logarithmic correction to entropy is shown to be related with the trace anomaly.

  10. Fermion tunneling beyond semiclassical approximation

    Science.gov (United States)

    Majhi, Bibhas Ranjan

    2009-02-01

    Applying the Hamilton-Jacobi method beyond the semiclassical approximation prescribed in R. Banerjee and B. R. Majhi, J. High Energy Phys.JHEPFG1029-8479 06 (2008) 09510.1088/1126-6708/2008/06/095 for the scalar particle, Hawking radiation as tunneling of the Dirac particle through an event horizon is analyzed. We show that, as before, all quantum corrections in the single particle action are proportional to the usual semiclassical contribution. We also compute the modifications to the Hawking temperature and Bekenstein-Hawking entropy for the Schwarzschild black hole. Finally, the coefficient of the logarithmic correction to entropy is shown to be related with the trace anomaly.

  11. Rollout Sampling Approximate Policy Iteration

    CERN Document Server

    Dimitrakakis, Christos

    2008-01-01

    Several researchers have recently investigated the connection between reinforcement learning and classification. We are motivated by proposals of approximate policy iteration schemes without value functions which focus on policy representation using classifiers and address policy learning as a supervised learning problem. This paper proposes variants of an improved policy iteration scheme which addresses the core sampling problem in evaluating a policy through simulation as a multi-armed bandit machine. The resulting algorithm offers comparable performance to the previous algorithm achieved, however, with significantly less computational effort. An order of magnitude improvement is demonstrated experimentally in two standard reinforcement learning domains: inverted pendulum and mountain-car.

  12. The distorted wave Glauber approximation

    International Nuclear Information System (INIS)

    A solution of the Pauli equation with non-zero potentials defines quantum scalar and vector potentials and magnetic fields and quantum trajectories. If a line integral of perturbing potentials and fields along these quantum trajectories is added to the phase of this solution, an approximate solution of the perturbed equation is found. Glauber theory is a special case and the conditions of applicability are similar. Applications given start from the harmonic oscillator and from a homogeneous magnetic field and add a perturbation. (author)

  13. The structural physical approximation conjecture

    Science.gov (United States)

    Shultz, Fred

    2016-01-01

    It was conjectured that the structural physical approximation (SPA) of an optimal entanglement witness is separable (or equivalently, that the SPA of an optimal positive map is entanglement breaking). This conjecture was disproved, first for indecomposable maps and more recently for decomposable maps. The arguments in both cases are sketched along with important related results. This review includes background material on topics including entanglement witnesses, optimality, duality of cones, decomposability, and the statement and motivation for the SPA conjecture so that it should be accessible for a broad audience.

  14. Rotating wave approximation and entropy

    International Nuclear Information System (INIS)

    This Letter studies composite quantum systems, like atom-cavity systems and coupled optical resonators, in the absence of external driving by resorting to methods from quantum field theory. Going beyond the rotating wave approximation, it is shown that the usually neglected counter-rotating part of the Hamiltonian relates to the entropy operator and generates an irreversible time evolution. The vacuum state of the system is shown to evolve into a generalized coherent state exhibiting entanglement of the modes in which the counter-rotating terms are expressed. Possible consequences at observational level in quantum optics experiments are currently under study.

  15. Approximation of Surfaces by Cylinders

    DEFF Research Database (Denmark)

    Randrup, Thomas

    1998-01-01

    We present a new method for approximation of a given surface by a cylinder surface. It is a constructive geometric method, leading to a monorail representation of the cylinder surface. By use of a weighted Gaussian image of the given surface, we determine a projection plane. In the orthogonal...... projection of the surface onto this plane, a reference curve is determined by use of methods for thinning of binary images. Finally, the cylinder surface is constructed as follows: the directrix of the cylinder surface is determined by a least squares method minimizing the distance to the points in the...

  16. Wavelet Approximation in Data Assimilation

    Science.gov (United States)

    Tangborn, Andrew; Atlas, Robert (Technical Monitor)

    2002-01-01

    Estimation of the state of the atmosphere with the Kalman filter remains a distant goal because of high computational cost of evolving the error covariance for both linear and nonlinear systems. Wavelet approximation is presented here as a possible solution that efficiently compresses both global and local covariance information. We demonstrate the compression characteristics on the the error correlation field from a global two-dimensional chemical constituent assimilation, and implement an adaptive wavelet approximation scheme on the assimilation of the one-dimensional Burger's equation. In the former problem, we show that 99%, of the error correlation can be represented by just 3% of the wavelet coefficients, with good representation of localized features. In the Burger's equation assimilation, the discrete linearized equations (tangent linear model) and analysis covariance are projected onto a wavelet basis and truncated to just 6%, of the coefficients. A nearly optimal forecast is achieved and we show that errors due to truncation of the dynamics are no greater than the errors due to covariance truncation.

  17. Simple approximations for condensational growth

    Energy Technology Data Exchange (ETDEWEB)

    Kostinski, A B [Michigan Technological University, 1400 Townsend Drive, Houghton, MI 49931-1200 (United States)], E-mail: alex.kostinski@mtu.edu

    2009-01-15

    A simple geometric argument relating to the liquid water content of clouds is given. The phase relaxation time and the nature of the quasi-steady approximation for the diffusional growth of cloud drops are elucidated directly in terms of water vapor concentration. Spatial gradients of vapor concentration, inherent in the notion of quasi-steady growth, are discussed and we argue for an occasional reversal of the traditional point of view: rather than a drop growing in response to a given supersaturation, the observed values of the supersaturation in clouds are the result of a vapor field adjusting to droplet growth. Our perspective is illustrated by comparing the exponential decay of condensation trails with a quasi-steady regime of cirrus clouds. The role of aerosol loading in decreasing relaxation times and increasing the rate of growth of the liquid water content is also discussed.

  18. Strong shock implosion, approximate solution

    Science.gov (United States)

    Fujimoto, Y.; Mishkin, E. A.; Alejaldre, C.

    1983-01-01

    The self-similar, center-bound motion of a strong spherical, or cylindrical, shock wave moving through an ideal gas with a constant, γ= cp/ cv, is considered and a linearized, approximate solution is derived. An X, Y phase plane of the self-similar solution is defined and the representative curved of the system behind the shock front is replaced by a straight line connecting the mappings of the shock front with that of its tail. The reduced pressure P(ξ), density R(ξ) and velocity U1(ξ) are found in closed, quite accurate, form. Comparison with numerically obtained results, for γ= {5}/{3} and γ= {7}/{5}, is shown.

  19. Stochastic Approximation with Averaging Innovation

    CERN Document Server

    Laruelle, Sophie

    2010-01-01

    The aim of the paper is to establish a convergence theorem for multi-dimensional stochastic approximation in a setting with innovations satisfying some averaging properties and to study some applications. The averaging assumptions allow us to unify the framework where the innovations are generated (to solve problems from Numerical Probability) and the one with exogenous innovations (market data, output of "device" $e.g.$ an Euler scheme) with stationary or ergodic properties. We propose several fields of applications with random innovations or quasi-random numbers. In particular we provide in both setting a rule to tune the step of the algorithm. At last we illustrate our results on five examples notably in Finance.

  20. Benchmarking Declarative Approximate Selection Predicates

    CERN Document Server

    Hassanzadeh, Oktie

    2009-01-01

    Declarative data quality has been an active research topic. The fundamental principle behind a declarative approach to data quality is the use of declarative statements to realize data quality primitives on top of any relational data source. A primary advantage of such an approach is the ease of use and integration with existing applications. Several similarity predicates have been proposed in the past for common quality primitives (approximate selections, joins, etc.) and have been fully expressed using declarative SQL statements. In this thesis, new similarity predicates are proposed along with their declarative realization, based on notions of probabilistic information retrieval. Then, full declarative specifications of previously proposed similarity predicates in the literature are presented, grouped into classes according to their primary characteristics. Finally, a thorough performance and accuracy study comparing a large number of similarity predicates for data cleaning operations is performed.

  1. Narrow-width approximation accuracy

    International Nuclear Information System (INIS)

    A study of general properties of the narrow-width approximation (NWA) with polarization/spin decorrelation is presented. We prove for sufficiently inclusive differential rates of arbitrary resonant decay or scattering processes with an on-shell intermediate state decaying via a cubic or quartic vertex that decorrelation effects vanish and the NWA is of order Γ. Its accuracy is then determined numerically for all resonant 3-body decays involving scalars, spin-1/2 fermions or vector bosons. We specialize the general results to MSSM benchmark scenarios. Significant off-shell corrections can occur - similar in size to QCD corrections. We qualify the configurations in which a combined consideration is advisable. For this purpose, we also investigate process-independent methods to improve the NWA

  2. Reconstruction within the Zeldovich approximation

    CERN Document Server

    White, Martin

    2015-01-01

    The Zeldovich approximation, 1st order Lagrangian perturbation theory, provides a good description of the clustering of matter and galaxies on large scales. The acoustic feature in the large-scale correlation function of galaxies imprinted by sound waves in the early Universe has been successfully used as a `standard ruler' to constrain the expansion history of the Universe. The standard ruler can be improved if a process known as density field reconstruction is employed. In this paper we develop the Zeldovich formalism to compute the correlation function of biased tracers in both real- and redshift-space using the simplest reconstruction algorithm with a Gaussian kernel and compare to N-body simulations. The model qualitatively describes the effects of reconstruction on the simulations, though its quantitative success depends upon how redshift-space distortions are handled in the reconstruction algorithm.

  3. Approximating metal-insulator transitions

    Science.gov (United States)

    Danieli, Carlo; Rayanov, Kristian; Pavlov, Boris; Martin, Gaven; Flach, Sergej

    2015-12-01

    We consider quantum wave propagation in one-dimensional quasiperiodic lattices. We propose an iterative construction of quasiperiodic potentials from sequences of potentials with increasing spatial period. At each finite iteration step, the eigenstates reflect the properties of the limiting quasiperiodic potential properties up to a controlled maximum system size. We then observe approximate Metal-Insulator Transitions (MIT) at the finite iteration steps. We also report evidence on mobility edges, which are at variance to the celebrated Aubry-André model. The dynamics near the MIT shows a critical slowing down of the ballistic group velocity in the metallic phase, similar to the divergence of the localization length in the insulating phase.

  4. Diophantine approximations and Diophantine equations

    CERN Document Server

    Schmidt, Wolfgang M

    1991-01-01

    "This book by a leading researcher and masterly expositor of the subject studies diophantine approximations to algebraic numbers and their applications to diophantine equations. The methods are classical, and the results stressed can be obtained without much background in algebraic geometry. In particular, Thue equations, norm form equations and S-unit equations, with emphasis on recent explicit bounds on the number of solutions, are included. The book will be useful for graduate students and researchers." (L'Enseignement Mathematique) "The rich Bibliography includes more than hundred references. The book is easy to read, it may be a useful piece of reading not only for experts but for students as well." Acta Scientiarum Mathematicarum

  5. Dodgson's Rule Approximations and Absurdity

    CERN Document Server

    McCabe-Dansted, John C

    2010-01-01

    With the Dodgson rule, cloning the electorate can change the winner, which Young (1977) considers an "absurdity". Removing this absurdity results in a new rule (Fishburn, 1977) for which we can compute the winner in polynomial time (Rothe et al., 2003), unlike the traditional Dodgson rule. We call this rule DC and introduce two new related rules (DR and D&). Dodgson did not explicitly propose the "Dodgson rule" (Tideman, 1987); we argue that DC and DR are better realizations of the principle behind the Dodgson rule than the traditional Dodgson rule. These rules, especially D&, are also effective approximations to the traditional Dodgson's rule. We show that, unlike the rules we have considered previously, the DC, DR and D& scores differ from the Dodgson score by no more than a fixed amount given a fixed number of alternatives, and thus these new rules converge to Dodgson under any reasonable assumption on voter behaviour, including the Impartial Anonymous Culture assumption.

  6. Approximate analytic solutions to the NPDD: Short exposure approximations

    Science.gov (United States)

    Close, Ciara E.; Sheridan, John T.

    2014-04-01

    There have been many attempts to accurately describe the photochemical processes that take places in photopolymer materials. As the models have become more accurate, solving them has become more numerically intensive and more 'opaque'. Recent models incorporate the major photochemical reactions taking place as well as the diffusion effects resulting from the photo-polymerisation process, and have accurately described these processes in a number of different materials. It is our aim to develop accessible mathematical expressions which provide physical insights and simple quantitative predictions of practical value to material designers and users. In this paper, starting with the Non-Local Photo-Polymerisation Driven Diffusion (NPDD) model coupled integro-differential equations, we first simplify these equations and validate the accuracy of the resulting approximate model. This new set of governing equations are then used to produce accurate analytic solutions (polynomials) describing the evolution of the monomer and polymer concentrations, and the grating refractive index modulation, in the case of short low intensity sinusoidal exposures. The physical significance of the results and their consequences for holographic data storage (HDS) are then discussed.

  7. Multidimensional stochastic approximation Monte Carlo.

    Science.gov (United States)

    Zablotskiy, Sergey V; Ivanov, Victor A; Paul, Wolfgang

    2016-06-01

    Stochastic Approximation Monte Carlo (SAMC) has been established as a mathematically founded powerful flat-histogram Monte Carlo method, used to determine the density of states, g(E), of a model system. We show here how it can be generalized for the determination of multidimensional probability distributions (or equivalently densities of states) of macroscopic or mesoscopic variables defined on the space of microstates of a statistical mechanical system. This establishes this method as a systematic way for coarse graining a model system, or, in other words, for performing a renormalization group step on a model. We discuss the formulation of the Kadanoff block spin transformation and the coarse-graining procedure for polymer models in this language. We also apply it to a standard case in the literature of two-dimensional densities of states, where two competing energetic effects are present g(E_{1},E_{2}). We show when and why care has to be exercised when obtaining the microcanonical density of states g(E_{1}+E_{2}) from g(E_{1},E_{2}). PMID:27415383

  8. Decision analysis with approximate probabilities

    Science.gov (United States)

    Whalen, Thomas

    1992-01-01

    This paper concerns decisions under uncertainty in which the probabilities of the states of nature are only approximately known. Decision problems involving three states of nature are studied. This is due to the fact that some key issues do not arise in two-state problems, while probability spaces with more than three states of nature are essentially impossible to graph. The primary focus is on two levels of probabilistic information. In one level, the three probabilities are separately rounded to the nearest tenth. This can lead to sets of rounded probabilities which add up to 0.9, 1.0, or 1.1. In the other level, probabilities are rounded to the nearest tenth in such a way that the rounded probabilities are forced to sum to 1.0. For comparison, six additional levels of probabilistic information, previously analyzed, were also included in the present analysis. A simulation experiment compared four criteria for decisionmaking using linearly constrained probabilities (Maximin, Midpoint, Standard Laplace, and Extended Laplace) under the eight different levels of information about probability. The Extended Laplace criterion, which uses a second order maximum entropy principle, performed best overall.

  9. Function approximation in inhibitory networks.

    Science.gov (United States)

    Tripp, Bryan; Eliasmith, Chris

    2016-05-01

    In performance-optimized artificial neural networks, such as convolutional networks, each neuron makes excitatory connections with some of its targets and inhibitory connections with others. In contrast, physiological neurons are typically either excitatory or inhibitory, not both. This is a puzzle, because it seems to constrain computation, and because there are several counter-examples that suggest that it may not be a physiological necessity. Parisien et al. (2008) showed that any mixture of excitatory and inhibitory functional connections could be realized by a purely excitatory projection in parallel with a two-synapse projection through an inhibitory population. They showed that this works well with ratios of excitatory and inhibitory neurons that are realistic for the neocortex, suggesting that perhaps the cortex efficiently works around this apparent computational constraint. Extending this work, we show here that mixed excitatory and inhibitory functional connections can also be realized in networks that are dominated by inhibition, such as those of the basal ganglia. Further, we show that the function-approximation capacity of such connections is comparable to that of idealized mixed-weight connections. We also study whether such connections are viable in recurrent networks, and find that such recurrent networks can flexibly exhibit a wide range of dynamics. These results offer a new perspective on computation in the basal ganglia, and also perhaps on inhibitory networks within the cortex. PMID:26963256

  10. Simultaneous analysis of rotational and vibrational-rotational spectra of DF and HF to obtain irreducible molecular constants for HF

    International Nuclear Information System (INIS)

    Graphical abstract: Available rotational and vibrational-rotational spectral lines of DF and HF are analyzed simultaneously using a non-Born-Oppenheimer effective Hamiltonian. Research highlights: → Simultaneous analysis of DF and HF spectral data. → Application of a non-Born-Oppenheimer effective Hamiltonian. → Twenty irreducible molecular constants for HF have been determined. - Abstract: Analytic expressions of corrections for the breakdown of the Born-Oppenheimer approximation to Dunham's Yij with optimal parameters, i.e., determinable clusters of expansion coefficients, are applied to a data analysis of the rotational and vibrational-rotational transitions of HF reported in the literature. All the available spectral lines of the two isotopologues, DF and HF, are simultaneously fitted to a single set of molecular parameters of HF within experimental errors. Fitting of a data set of 595 spectral transitions for DF and HF has generated only 20 minimal independent parameter values, i.e., 'irreducible' molecular constants of HF, that are sufficient to precisely generate 82 Yij coefficients and 144 band constants in total: 41 Yij and 72 band constants each for DF and HF.

  11. Fuzzy Set Approximations in Fuzzy Formal Contexts

    Institute of Scientific and Technical Information of China (English)

    Mingwen Shao; Shiqing Fan

    2006-01-01

    In this paper, a kind of multi-level formal concept is introduced. Based on the proposed multi-level formal concept, we present a pair of rough fuzzy set approximations within fuzzy formal contexts. By the proposed rough fuzzy set approximations, we can approximate a fuzzy set according to different precision level. We discuss the properties of the proposed approximation operators in detail.

  12. HE11 radiation patterns and gaussian approximations

    International Nuclear Information System (INIS)

    The possibility of approximating the HE11 radiation pattern with a Gaussian distribution is presented. A numerical comparison between HE11 far-field theoretical patterns and Abrams and Crenn approximations permits an evaluation of the validity of these two approximations. A new numerically optimized HE11 Gaussian approximation for the far-field, extended to great part of the near field, has been found. In particular, the value given for the beam radius at the waist, has been demonstrated to give the best HE11 Gaussian approximation in the far-field. The Crenn approximation is found to be very close to this optimal approximation, while the Abrams approximation is shown to be less precise. Universal curves for intensity, amplitude and power distribution are given for the HE11 radiated mode. These results are of interest for laser waveguide applications and for plasma ECRH transmission systems

  13. Legendre rational approximation on the whole line

    Institute of Scientific and Technical Information of China (English)

    GUO; Benyu; WANG; Zhongqing

    2004-01-01

    The Legendre rational approximation is investigated. Some approximation results are established, which form the mathematical foundation of a new spectral method on the whole line. A model problem is considered. Numerical results show the efficiency of this new approach.

  14. Reduction of Linear Programming to Linear Approximation

    OpenAIRE

    Vaserstein, Leonid N.

    2006-01-01

    It is well known that every Chebyshev linear approximation problem can be reduced to a linear program. In this paper we show that conversely every linear program can be reduced to a Chebyshev linear approximation problem.

  15. Diophantine approximation and special Liouville numbers

    OpenAIRE

    Schleischitz, Johannes

    2013-01-01

    This paper introduces some methods to determine the simultaneous approximation constants of a class of well approximable numbers $\\zeta_{1},\\zeta_{2},...,\\zeta_{k}$. The approach relies on results on the connection between the set of all $s$-adic expansions ($s\\geq 2$) of $\\zeta_{1},\\zeta_{2},...,\\zeta_{k}$ and their associated approximation constants. As an application, explicit construction of real numbers $\\zeta_{1},\\zeta_{2},...,\\zeta_{k}$ with prescribed approximation properties are dedu...

  16. On martingale approximation of adapted processes

    OpenAIRE

    Queffélec, Hervé; Volný, Dalibor

    2011-01-01

    We show that the existence of a martingale approximation of a stationary process depends on the choice of the filtration. There exists a stationary linear process which has a martingale approximation with respect to the natural filtration, but no approximation with respect to a larger filtration with respect to wich it is adapted and regular. There exists a stationary process adapted, regular, and having a martingale approximation with respect to a given filtration but not (regular and having...

  17. Approximate duals and nearly Parseval frames

    OpenAIRE

    AZANDARYANI, MORTEZA MIRZAEE

    2015-01-01

    In this paper we introduce approximate duality of g-frames in Hilbert $C^\\ast$-modules and we show that approximate duals of g-frames in Hilbert $C^\\ast$-modules share many useful properties with those in Hilbert spaces. Moreover, we obtain some new results for approximate duality of frames and g-frames in Hilbert spaces; in particular, we consider approximate duals of $\\varepsilon$-nearly Parseval and $\\varepsilon$-close frames.

  18. An approximation technique for jet impingement flow

    Energy Technology Data Exchange (ETDEWEB)

    Najafi, Mahmoud; Fincher, Donald [Kent State University Ashtabula Department of Mathematical Sciences (United States); Rahni, Taeibi; Javadi, KH. [Department of Aerospace Engineering, Sharif University of Technology (Iran, Islamic Republic of); Massah, H. [Acoustic Research Center, Institute of Applied Physics (Iran, Islamic Republic of)

    2015-03-10

    The analytical approximate solution of a non-linear jet impingement flow model will be demonstrated. We will show that this is an improvement over the series approximation obtained via the Adomian decomposition method, which is itself, a powerful method for analysing non-linear differential equations. The results of these approximations will be compared to the Runge-Kutta approximation in order to demonstrate their validity.

  19. Nonlinear approximation with bi-framelets

    DEFF Research Database (Denmark)

    Borup, Lasse; Nielsen, Morten; Gribonval, Rémi

    2005-01-01

    We study the approximation in Lebesgue spaces of wavelet bi-frame systems given by translations and dilations of a finite set of generators. A complete characterization of the approximation spaces associated with best m-term approximation of wavelet bi-framelet systems is given...

  20. Some relations between entropy and approximation numbers

    Institute of Scientific and Technical Information of China (English)

    郑志明

    1999-01-01

    A general result is obtained which relates the entropy numbers of compact maps on Hilbert space to its approximation numbers. Compared with previous works in this area, it is particularly convenient for dealing with the cases where the approximation numbers decay rapidly. A nice estimation between entropy and approximation numbers for noncompact maps is given.

  1. NONLINEAR APPROXIMATION WITH GENERAL WAVE PACKETS

    Institute of Scientific and Technical Information of China (English)

    L. Borup; M. Nielsen

    2005-01-01

    We study nonlinear approximation in the Triebel-Lizorkin spaces with dictionaries formed by dilating and translating one single function g. A general Jackson inequality is derived for best m-term approximation with such dictionaries. In some special cases where g has a special structure, a complete characterization of the approximation spaces is derived.

  2. Nonlinear approximation with general wave packets

    DEFF Research Database (Denmark)

    Borup, Lasse; Nielsen, Morten

    2005-01-01

    We study nonlinear approximation in the Triebel-Lizorkin spaces with dictionaries formed by dilating and translating one single function g. A general Jackson inequality is derived for best m-term approximation with such dictionaries. In some special cases where g has a special structure, a complete...... characterization of the approximation spaces is derived....

  3. A Linear Approximation Method for Probabilistic Inference

    OpenAIRE

    Shachter, Ross D.

    2013-01-01

    An approximation method is presented for probabilistic inference with continuous random variables. These problems can arise in many practical problems, in particular where there are "second order" probabilities. The approximation, based on the Gaussian influence diagram, iterates over linear approximations to the inference problem.

  4. Approximation properties of fine hyperbolic graphs

    Indian Academy of Sciences (India)

    Benyin Fu

    2016-05-01

    In this paper, we propose a definition of approximation property which is called the metric invariant translation approximation property for a countable discrete metric space. Moreover, we use the techniques of Ozawa’s to prove that a fine hyperbolic graph has the metric invariant translation approximation property.

  5. Axiomatic Characterizations of IVF Rough Approximation Operators

    OpenAIRE

    Guangji Yu

    2014-01-01

    This paper is devoted to the study of axiomatic characterizations of IVF rough approximation operators. IVF approximation spaces are investigated. The fact that different IVF operators satisfy some axioms to guarantee the existence of different types of IVF relations which produce the same operators is proved and then IVF rough approximation operators are characterized by axioms.

  6. Approximate Nearest Neighbor Queries among Parallel Segments

    DEFF Research Database (Denmark)

    Emiris, Ioannis Z.; Malamatos, Theocharis; Tsigaridas, Elias

    2010-01-01

    We develop a data structure for answering efficiently approximate nearest neighbor queries over a set of parallel segments in three dimensions. We connect this problem to approximate nearest neighbor searching under weight constraints and approximate nearest neighbor searching on historical data...

  7. Upper Bounds on Numerical Approximation Errors

    DEFF Research Database (Denmark)

    Raahauge, Peter

    2004-01-01

    This paper suggests a method for determining rigorous upper bounds on approximationerrors of numerical solutions to infinite horizon dynamic programming models.Bounds are provided for approximations of the value function and the policyfunction as well as the derivatives of the value function. The...... approximations of a standard (strictly concave)growth model.KEYWORDS: Numerical approximation errors, Bellman contractions, Error bounds...

  8. APPROXIMATE AMENABILITY OF CERTAIN INVERSE SEMIGROUP ALGEBRAS

    Institute of Scientific and Technical Information of China (English)

    Mehdi ROSTAMI; Abdolrasoul POURABBAS; Morteza ESSMAILI

    2013-01-01

    In this article,the approximate amenability of semigroup algebra e1(S) is investigated,where S is a uniformly locally finite inverse semigroup.Indeed,we show that for a uniformly locally finite inverse semigroup S,the notions of amenability,approximate amenability and bounded approximate amenability of e1 (S) are equivalent.We use this to give a direct proof of the approximate amenability of e1(S) for a Brandt semigroup S.Moreover,we characterize the approximate amenability of e1(S),where S is a uniformly locally finite band semigroup.

  9. On Gakerkin approximations for the quasigeostrophic equations

    CERN Document Server

    Rocha, Cesar B; Grooms, Ian

    2015-01-01

    We study the representation of approximate solutions of the three-dimensional quasigeostrophic (QG) equations using Galerkin series with standard vertical modes. In particular, we show that standard modes are compatible with nonzero buoyancy at the surfaces and can be used to solve the Eady problem. We extend two existing Galerkin approaches (A and B) and develop a new Galerkin approximation (C). Approximation A, due to Flierl (1978), represents the streamfunction as a truncated Galerkin series and defines the potential vorticity (PV) that satisfies the inversion problem exactly. Approximation B, due to Tulloch and Smith (2009b), represents the PV as a truncated Galerkin series and calculates the streamfunction that satisfies the inversion problem exactly. Approximation C, the true Galerkin approximation for the QG equations, represents both streamfunction and PV as truncated Galerkin series, but does not satisfy the inversion equation exactly. The three approximations are fundamentally different unless the b...

  10. Mapping moveout approximations in TI media

    KAUST Repository

    Stovas, Alexey

    2013-11-21

    Moveout approximations play a very important role in seismic modeling, inversion, and scanning for parameters in complex media. We developed a scheme to map one-way moveout approximations for transversely isotropic media with a vertical axis of symmetry (VTI), which is widely available, to the tilted case (TTI) by introducing the effective tilt angle. As a result, we obtained highly accurate TTI moveout equations analogous with their VTI counterparts. Our analysis showed that the most accurate approximation is obtained from the mapping of generalized approximation. The new moveout approximations allow for, as the examples demonstrate, accurate description of moveout in the TTI case even for vertical heterogeneity. The proposed moveout approximations can be easily used for inversion in a layered TTI medium because the parameters of these approximations explicitly depend on corresponding effective parameters in a layered VTI medium.

  11. Nonlinear approximation with dictionaries, I: Direct estimates

    DEFF Research Database (Denmark)

    Gribonval, Rémi; Nielsen, Morten

    We study various approximation classes associated with $m$-term approximation by elements from a (possibly redundant) dictionary in a Banach space. The standard approximation class associated with the best $m$-term approximation is compared to new classes defined by considering $m......$-term approximation with algorithmic constraints: thresholding and Chebychev approximation classes are studied respectively. We consider embeddings of the Jackson type (direct estimates) of sparsity spaces into the mentioned approximation classes. General direct estimates are based on the geometry of the Banach space......, and we prove that assuming a certain structure of the dictionary is sufficient and (almost) necessary to obtain stronger results. We give examples of classical dictionaries in $L^p$ spaces and modulation spaces where our results recover some known Jackson type estimates, and discuss som new estimates...

  12. Nonlinear approximation with dictionaries I. Direct estimates

    DEFF Research Database (Denmark)

    Gribonval, Rémi; Nielsen, Morten

    2004-01-01

    We study various approximation classes associated with m-term approximation by elements from a (possibly) redundant dictionary in a Banach space. The standard approximation class associated with the best m-term approximation is compared to new classes defined by considering m-term approximation...... with algorithmic constraints: thresholding and Chebychev approximation classes are studied, respectively. We consider embeddings of the Jackson type (direct estimates) of sparsity spaces into the mentioned approximation classes. General direct estimates are based on the geometry of the Banach space, and we prove...... that assuming a certain structure of the dictionary is sufficient and (almost) necessary to obtain stronger results. We give examples of classical dictionaries in L^p spaces and modulation spaces where our results recover some known Jackson type estimates, and discuss som new estimates they provide....

  13. Weak approximation of second-order BSDEs

    OpenAIRE

    Possamaï, Dylan; Tan, Xiaolu

    2013-01-01

    We study the weak approximation of the second-order backward SDEs (2BSDEs), when the continuous driving martingales are approximated by discrete time martingales. We establish a convergence result for a class of 2BSDEs, using both robustness properties of BSDEs, as proved in Briand, Delyon and M\\'{e}min [Stochastic Process. Appl. 97 (2002) 229-253], and tightness of solutions to discrete time BSDEs. In particular, when the approximating martingales are given by some particular controlled Mark...

  14. A Conditional Saddlepoint Approximation for Testing Problems

    OpenAIRE

    Gatto, R.; Jammalamadaka, SR

    1999-01-01

    A saddlepoint approximation is provided for the distribution function of one M statistic conditional on another M statistic. Many interesting statistics based on dependent quantities (e.g., spacings, multinomial frequencies, rank differences) can be expressed in terms of independent identically distributed random variables conditioned on their sum, so that this conditional saddlepoint approximation yields accurate approximations for the distribution of such statistics. This saddlepoint approx...

  15. Approximation Resistant Predicates From Pairwise Independence

    CERN Document Server

    Austrin, Per

    2008-01-01

    We study the approximability of predicates on $k$ variables from a domain $[q]$, and give a new sufficient condition for such predicates to be approximation resistant under the Unique Games Conjecture. Specifically, we show that a predicate $P$ is approximation resistant if there exists a balanced pairwise independent distribution over $[q]^k$ whose support is contained in the set of satisfying assignments to $P$.

  16. Approximating Multivariable Functions by Feedforward Neural Nets

    Czech Academy of Sciences Publication Activity Database

    Kainen, P.C.; Kůrková, Věra; Sanguineti, M.

    Berlin : Springer, 2013 - (Bianchini, M.; Maggini, M.; Jain, L.), s. 143-181 ISBN 978-3-642-36656-7. - (Intelligent Systems Reference Library. 49) R&D Projects: GA ČR GAP202/11/1368; GA MŠk(CZ) ME10023 Grant ostatní: CNR-AV ČR(CZ) Project 2010–2012 “Complexity of Neural-Network and Kernel Computational Models Institutional support: RVO:67985807 Keywords : multivariable approximation * feedforward neural networks * network complexity * approximation rates * variational norm * best approximation * tractability of approximation Subject RIV: IN - Informatics, Computer Science

  17. A Note on Generalized Approximation Property

    Directory of Open Access Journals (Sweden)

    Antara Bhar

    2013-01-01

    Full Text Available We introduce a notion of generalized approximation property, which we refer to as --AP possessed by a Banach space , corresponding to an arbitrary Banach sequence space and a convex subset of , the class of bounded linear operators on . This property includes approximation property studied by Grothendieck, -approximation property considered by Sinha and Karn and Delgado et al., and also approximation property studied by Lissitsin et al. We characterize a Banach space having --AP with the help of -compact operators, -nuclear operators, and quasi--nuclear operators. A particular case for ( has also been characterized.

  18. Bent approximations to synchrotron radiation optics

    International Nuclear Information System (INIS)

    Ideal optical elements can be approximated by bending flats or cylinders. This paper considers the applications of these approximate optics to synchrotron radiation. Analytic and raytracing studies are used to compare their optical performance with the corresponding ideal elements. It is found that for many applications the performance is adequate, with the additional advantages of lower cost and greater flexibility. Particular emphasis is placed on obtaining the practical limitations on the use of the approximate elements in typical beamline configurations. Also considered are the possibilities for approximating very long length mirrors using segmented mirrors

  19. Simultaneous approximation in scales of Banach spaces

    International Nuclear Information System (INIS)

    The problem of verifying optimal approximation simultaneously in different norms in a Banach scale is reduced to verification of optimal approximation in the highest order norm. The basic tool used is the Banach space interpolation method developed by Lions and Peetre. Applications are given to several problems arising in the theory of finite element methods

  20. A case where BO Approximation breaks down

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    @@ The Bom-Oppenheimer (BO)Approximation is ubiquitous in molecular physics,quantum physics and quantum chemistry. However, CAS researchers recently observed a breakdown of the Approximation in the reaction of fluorine with deuterium atoms.The result has been published in the August 24 issue of Science.

  1. Computing Functions by Approximating the Input

    Science.gov (United States)

    Goldberg, Mayer

    2012-01-01

    In computing real-valued functions, it is ordinarily assumed that the input to the function is known, and it is the output that we need to approximate. In this work, we take the opposite approach: we show how to compute the values of some transcendental functions by approximating the input to these functions, and obtaining exact answers for their…

  2. Diagonal Pade approximations for initial value problems

    International Nuclear Information System (INIS)

    Diagonal Pade approximations to the time evolution operator for initial value problems are applied in a novel way to the numerical solution of these problems by explicitly factoring the polynomials of the approximation. A remarkable gain over conventional methods in efficiency and accuracy of solution is obtained. 20 refs., 3 figs., 1 tab

  3. Diagonal Pade approximations for initial value problems

    Energy Technology Data Exchange (ETDEWEB)

    Reusch, M.F.; Ratzan, L.; Pomphrey, N.; Park, W.

    1987-06-01

    Diagonal Pade approximations to the time evolution operator for initial value problems are applied in a novel way to the numerical solution of these problems by explicitly factoring the polynomials of the approximation. A remarkable gain over conventional methods in efficiency and accuracy of solution is obtained. 20 refs., 3 figs., 1 tab.

  4. On the closedness of approximation spectra

    OpenAIRE

    Parkkonen, Jouni; Paulin, Frédéric

    2008-01-01

    Generalizing Cusick's theorem on the closedness of the classical Lagrange spectrum for the approximation of real numbers by rational ones, we prove that various approximation spectra are closed, using penetration properties of the geodesic flow in cusp neighbourhoods in negatively curved manifolds and a result of Maucourant.

  5. Inverse scattering problem in relativistic quasiclassical approximation

    International Nuclear Information System (INIS)

    Inverse scattering problem is solved on the basis of quasipotential approach in quantum field theory within the framework of relativistic quasiclassical approximation. Formulas of quasipotential restoration by phase shifts are derived. Cases of non-relativistic and ultra-relativistic approximations are investigated

  6. Quirks of Stirling's Approximation

    Science.gov (United States)

    Macrae, Roderick M.; Allgeier, Benjamin M.

    2013-01-01

    Stirling's approximation to ln "n"! is typically introduced to physical chemistry students as a step in the derivation of the statistical expression for the entropy. However, naive application of this approximation leads to incorrect conclusions. In this article, the problem is first illustrated using a familiar "toy…

  7. Approximating fixed points in the Hilbert ball

    Czech Academy of Sciences Publication Activity Database

    Kopecká, Eva

    2014-01-01

    Roč. 15, č. 4 (2014), s. 819-829. ISSN 1345-4773 Institutional support: RVO:67985840 Keywords : approximating curve * approximating sequence * asymptotic center Subject RIV: BA - General Mathematics Impact factor: 0.655, year: 2014 http://www.ybook.co.jp/online2/jncav15.html

  8. Improved Approximation for the Directed Spanner Problem

    OpenAIRE

    Bhattacharyya, Arnab; Makarychev, Konstantin

    2010-01-01

    We prove that the size of the sparsest directed k-spanner of a graph can be approximated in polynomial time to within a factor of $\\tilde{O}(\\sqrt{n})$, for all k >= 3. This improves the $\\tilde{O}(n^{2/3})$-approximation recently shown by Dinitz and Krauthgamer.

  9. A Scheme for Approximating Probabilistic Inference

    OpenAIRE

    Dechter, Rina; Rish, Irina

    2013-01-01

    This paper describes a class of probabilistic approximation algorithms based on bucket elimination which offer adjustable levels of accuracy and efficiency. We analyze the approximation for several tasks: finding the most probable explanation, belief updating and finding the maximum a posteriori hypothesis. We identify regions of completeness and provide preliminary empirical evaluation on randomly generated networks.

  10. Approximation of the Inverse -Frame Operator

    Indian Academy of Sciences (India)

    M R Abdollahpour; A Najati

    2011-05-01

    In this paper, we introduce the concept of (strong) projection method for -frames which works for all conditional -Riesz frames. We also derive a method for approximation of the inverse -frame operator which is efficient for all -frames. We show how the inverse of -frame operator can be approximated as close as we like using finite-dimensional linear algebra.

  11. On approximating multi-criteria TSP

    NARCIS (Netherlands)

    Manthey, Bodo

    2012-01-01

    We present approximation algorithms for almost all variants of the multicriteria traveling salesman problem (TSP). First, we devise randomized approximation algorithms for multicriteria maximum traveling salesman problems (Max-TSP). For multicriteria Max-STSP where the edge weights have to be symmet

  12. An improved proximity force approximation for electrostatics

    CERN Document Server

    Fosco, C D; Mazzitelli, F D

    2012-01-01

    A quite straightforward approximation for the electrostatic interaction between two perfectly conducting surfaces suggests itself when the distance between them is much smaller than the characteristic lengths associated to their shapes. Indeed, in the so called "proximity force approximation" the electrostatic force is evaluated by first dividing each surface into a set of small flat patches, and then adding up the forces due two opposite pairs, the contribution of which are approximated as due to pairs of parallel planes. This approximation has been widely and successfully applied to different contexts, ranging from nuclear physics to Casimir effect calculations. We present here an improvement on this approximation, based on a derivative expansion for the electrostatic energy contained between the surfaces. The results obtained could be useful to discuss the geometric dependence of the electrostatic force, and also as a convenient benchmark for numerical analyses of the tip-sample electrostatic interaction i...

  13. Trajectory averaging for stochastic approximation MCMC algorithms

    CERN Document Server

    Liang, Faming

    2010-01-01

    The subject of stochastic approximation was founded by Robbins and Monro [Ann. Math. Statist. 22 (1951) 400--407]. After five decades of continual development, it has developed into an important area in systems control and optimization, and it has also served as a prototype for the development of adaptive algorithms for on-line estimation and control of stochastic systems. Recently, it has been used in statistics with Markov chain Monte Carlo for solving maximum likelihood estimation problems and for general simulation and optimizations. In this paper, we first show that the trajectory averaging estimator is asymptotically efficient for the stochastic approximation MCMC (SAMCMC) algorithm under mild conditions, and then apply this result to the stochastic approximation Monte Carlo algorithm [Liang, Liu and Carroll J. Amer. Statist. Assoc. 102 (2007) 305--320]. The application of the trajectory averaging estimator to other stochastic approximation MCMC algorithms, for example, a stochastic approximation MLE al...

  14. Approximate error conjugation gradient minimization methods

    Science.gov (United States)

    Kallman, Jeffrey S

    2013-05-21

    In one embodiment, a method includes selecting a subset of rays from a set of all rays to use in an error calculation for a constrained conjugate gradient minimization problem, calculating an approximate error using the subset of rays, and calculating a minimum in a conjugate gradient direction based on the approximate error. In another embodiment, a system includes a processor for executing logic, logic for selecting a subset of rays from a set of all rays to use in an error calculation for a constrained conjugate gradient minimization problem, logic for calculating an approximate error using the subset of rays, and logic for calculating a minimum in a conjugate gradient direction based on the approximate error. In other embodiments, computer program products, methods, and systems are described capable of using approximate error in constrained conjugate gradient minimization problems.

  15. An approximate model for pulsar navigation simulation

    Science.gov (United States)

    Jovanovic, Ilija; Enright, John

    2016-02-01

    This paper presents an approximate model for the simulation of pulsar aided navigation systems. High fidelity simulations of these systems are computationally intensive and impractical for simulating periods of a day or more. Simulation of yearlong missions is done by abstracting navigation errors as periodic Gaussian noise injections. This paper presents an intermediary approximate model to simulate position errors for periods of several weeks, useful for building more accurate Gaussian error models. This is done by abstracting photon detection and binning, replacing it with a simple deterministic process. The approximate model enables faster computation of error injection models, allowing the error model to be inexpensively updated throughout a simulation. Testing of the approximate model revealed an optimistic performance prediction for non-millisecond pulsars with more accurate predictions for pulsars in the millisecond spectrum. This performance gap was attributed to noise which is not present in the approximate model but can be predicted and added to improve accuracy.

  16. Approximating maximum clique with a Hopfield network.

    Science.gov (United States)

    Jagota, A

    1995-01-01

    In a graph, a clique is a set of vertices such that every pair is connected by an edge. MAX-CLIQUE is the optimization problem of finding the largest clique in a given graph and is NP-hard, even to approximate well. Several real-world and theory problems can be modeled as MAX-CLIQUE. In this paper, we efficiently approximate MAX-CLIQUE in a special case of the Hopfield network whose stable states are maximal cliques. We present several energy-descent optimizing dynamics; both discrete (deterministic and stochastic) and continuous. One of these emulates, as special cases, two well-known greedy algorithms for approximating MAX-CLIQUE. We report on detailed empirical comparisons on random graphs and on harder ones. Mean-field annealing, an efficient approximation to simulated annealing, and a stochastic dynamics are the narrow but clear winners. All dynamics approximate much better than one which emulates a "naive" greedy heuristic. PMID:18263357

  17. Low-energy Scattering of Positronium by Atoms

    Science.gov (United States)

    Ray, Hasi

    2007-01-01

    The survey reports theoretical studies involving positronium (Ps) - atom scattering. Investigations carried out in last few decades have been briefly reviewed in this article. A brief description of close-coupling approximation (CCA), the first-Born approximation (FBA) and the Born-Oppenheimer approximation (BOA) for Ps-Atom systems are made. The CCA codes of Ray et a1 [1-6] are reinvestigated using very fine mesh-points to search for resonances. The article advocates the need for an extended basis set & a systematic study using CCAs.

  18. Development of a self-consistent approximation

    International Nuclear Information System (INIS)

    A self-consistent approximation of a higher level than the standard self-consistent approximation, known in various fields of physics as the Migdal, Kraichnan or Born self-consistent approximation, is derived taking into account both the first and second terms of the series for the vertex function. In contrast to the standard approximation, the new self-consistent approximation is described by a system of two coupled nonlinear integral equations for the self-energy and the vertex function. In addition to all the diagrams with non-intersecting lines of correlation/interaction taken into account by the standard self-consistent approximation, the new approach takes into account in each term of the Green’s function expansion a significant number of diagrams with intersections of these lines. Because of this, the shape, linewidth, and amplitude of the resonance peaks of the dynamic susceptibility calculated in this approximation are much closer to the exact values of these characteristics. The advantage of the new self-consistent approach is demonstrated by the example of calculation of the dynamic susceptibility of waves in an inhomogeneous medium. (paper)

  19. Orthorhombic rational approximants for decagonal quasicrystals

    Indian Academy of Sciences (India)

    S Ranganathan; Anandh Subramaniam

    2003-10-01

    An important exercise in the study of rational approximants is to derive their metric, especially in relation to the corresponding quasicrystal or the underlying clusters. Kuo’s model has been the widely accepted model to calculate the metric of the decagonal approximants. Using an alternate model, the metric of the approximants and other complex structures with the icosahedral cluster are explained elsewhere. In this work a comparison is made between the two models bringing out their equivalence. Further, using the concept of average lattices, a modified model is proposed.

  20. The Boussinesq approximation in rapidly rotating flows

    CERN Document Server

    Lopez, Jose M; Avila, Marc

    2013-01-01

    In the classical formulation of the Boussinesq approximation centrifugal buoyancy effects related to differential rotation, as well as strong vortices in the flow, are neglected. However, these may play an important role in rapidly rotating flows, such as in astrophysical and geophysical applications, and also in turbulent convection. We here provide a straightforward approach resulting in a Boussinesq-type approximation that consistently accounts for centrifugal effects. We further compare our new approach to the classical one in fluid flows confined between two differentially heated and rotating cylinders. The results justify the need of using the proposed approximation in rapidly rotating flows.

  1. Conditional Density Approximations with Mixtures of Polynomials

    DEFF Research Database (Denmark)

    Varando, Gherardo; López-Cruz, Pedro L.; Nielsen, Thomas Dyhre;

    2015-01-01

    Mixtures of polynomials (MoPs) are a non-parametric density estimation technique especially designed for hybrid Bayesian networks with continuous and discrete variables. Algorithms to learn one- and multi-dimensional (marginal) MoPs from data have recently been proposed. In this paper we introduce...... two methods for learning MoP approximations of conditional densities from data. Both approaches are based on learning MoP approximations of the joint density and the marginal density of the conditioning variables, but they differ as to how the MoP approximation of the quotient of the two densities is...

  2. Approximately Liner Phase IIR Digital Filter Banks

    Directory of Open Access Journals (Sweden)

    J. D. Ćertić

    2013-11-01

    Full Text Available In this paper, uniform and nonuniform digital filter banks based on approximately linear phase IIR filters and frequency response masking technique (FRM are presented. Both filter banks are realized as a connection of an interpolated half-band approximately linear phase IIR filter as a first stage of the FRM design and an appropriate number of masking filters. The masking filters are half-band IIR filters with an approximately linear phase. The resulting IIR filter banks are compared with linear-phase FIR filter banks exhibiting similar magnitude responses. The effects of coefficient quantization are analyzed.

  3. Approximate equivalence in von Neumann algebras

    Institute of Scientific and Technical Information of China (English)

    DING Huiru; Don Hadwin

    2005-01-01

    One formulation of D. Voiculescu's theorem on approximate unitary equivalence is that two unital representations π and ρ of a separable C*-algebra are approximately unitarily equivalent if and only if rank o π = rank o ρ. We study the analog when the ranges of π and ρ are contained in a von Neumann algebra R, the unitaries inducing the approximate equivalence must come from R, and "rank" is replaced with "R-rank" (defined as the Murray-von Neumann equivalence of the range projection).

  4. Regression with Sparse Approximations of Data

    DEFF Research Database (Denmark)

    Noorzad, Pardis; Sturm, Bob L.

    2012-01-01

    We propose sparse approximation weighted regression (SPARROW), a method for local estimation of the regression function that uses sparse approximation with a dictionary of measurements. SPARROW estimates the regression function at a point with a linear combination of a few regressands selected by a...... sparse approximation of the point in terms of the regressors. We show SPARROW can be considered a variant of \\(k\\)-nearest neighbors regression (\\(k\\)-NNR), and more generally, local polynomial kernel regression. Unlike \\(k\\)-NNR, however, SPARROW can adapt the number of regressors to use based on the...

  5. Relativistic stellar pulsations in the Cowling approximation

    International Nuclear Information System (INIS)

    Much that is known about the general pulsational properties of non-rotating Newtonian stars is traceable to the fact that in the Cowling approximation, the stellar pulsation equations can be cast in a nearly Sturm-Liouville form. In this paper, the relativistic Cowling approximation is investigated, and it is shown that in this approximation the equations for non-radial relativistic stellar pulsations are also of nearly Sturm-Liouville character. The consequences of this are discussed as a series of theorems regarding the eigenfrequencies and eigenfunctions of g-, f- and p-modes in relativistic stars. (author)

  6. Bifurcations of Periodic Orbits and Uniform Approximations

    CERN Document Server

    Schomerus, H; Schomerus, Henning; Sieber, Martin

    1997-01-01

    We derive uniform approximations for contributions to Gutzwiller's periodic-orbit sum for the spectral density which are valid close to bifurcations of periodic orbits in systems with mixed phase space. There, orbits lie close together and give collective contributions, while the individual contributions of Gutzwiller's type would diverge at the bifurcation. New results for the tangent, the period doubling and the period tripling bifurcation are given. They are obtained by going beyond the local approximation and including higher order terms in the normal form of the action. The uniform approximations obtained are tested on the kicked top and are found to be in excellent agreement with exact quantum results.

  7. Mathematical analysis, approximation theory and their applications

    CERN Document Server

    Gupta, Vijay

    2016-01-01

    Designed for graduate students, researchers, and engineers in mathematics, optimization, and economics, this self-contained volume presents theory, methods, and applications in mathematical analysis and approximation theory. Specific topics include: approximation of functions by linear positive operators with applications to computer aided geometric design, numerical analysis, optimization theory, and solutions of differential equations. Recent and significant developments in approximation theory, special functions and q-calculus along with their applications to mathematics, engineering, and social sciences are discussed and analyzed. Each chapter enriches the understanding of current research problems and theories in pure and applied research.

  8. Detecting Gravitational Waves using Pade Approximants

    Science.gov (United States)

    Porter, E. K.; Sathyaprakash, B. S.

    1998-12-01

    We look at the use of Pade Approximants in defining a metric tensor for the inspiral waveform template manifold. By using this method we investigate the curvature of the template manifold and the number of templates needed to carry out a realistic search for a Gravitational Wave signal. By comparing this method with the normal use of Taylor Approximant waveforms we hope to show that (a) Pade Approximants are a superior method for calculating the inspiral waveform, and (b) the number of search templates needed, and hence computing power, is reduced.

  9. Dynamical Vertex Approximation for Nanoscopic Systems

    International Nuclear Information System (INIS)

    Full text: We present model calculations for nanoscopic systems including Hubbard-like Coulomb repulsion and double exchange interactions with localized, classical spins. We compare the results of the recently introduced nanoscopic version of the dynamical vertex approximation at dynamical mean field level against exact diagonalization for a Benzene-like ring, where the latter is doable. This comparison allows us to investigate the reliability of the approximation. It shows that, already at the simplest approximation level (i.e. including only local correlations) the results are very accurate in a rather wide range of parameters. Since the computational effort is highly reduced, it is suitable for studying more complex systems. (author)

  10. The Wkb Approximation through a Factorization Procedure

    International Nuclear Information System (INIS)

    We develop an alternative approach to the Wkb approximation through a factorization procedure for the one -dimensional time independent Schrodinger equation. The method yields the expected Wkb results for slowly varying potentials.

  11. On Approximating Four Covering and Packing Problems

    CERN Document Server

    Ashley, Mary; Berman, Piotr; Chaovalitwongse, Wanpracha; DasGupta, Bhaskar; Kao, Ming-Yang; 10.1016/j.jcss.2009.01.002

    2011-01-01

    In this paper, we consider approximability issues of the following four problems: triangle packing, full sibling reconstruction, maximum profit coverage and 2-coverage. All of them are generalized or specialized versions of set-cover and have applications in biology ranging from full-sibling reconstructions in wild populations to biomolecular clusterings; however, as this paper shows, their approximability properties differ considerably. Our inapproximability constant for the triangle packing problem improves upon the previous results; this is done by directly transforming the inapproximability gap of Haastad for the problem of maximizing the number of satisfied equations for a set of equations over GF(2) and is interesting in its own right. Our approximability results on the full siblings reconstruction problems answers questions originally posed by Berger-Wolf et al. and our results on the maximum profit coverage problem provides almost matching upper and lower bounds on the approximation ratio, answering a...

  12. Approximate Furthest Neighbor in High Dimensions

    DEFF Research Database (Denmark)

    Pagh, Rasmus; Silvestri, Francesco; Sivertsen, Johan von Tangen;

    2015-01-01

    -dimensional Euclidean space. We build on the technique of Indyk (SODA 2003), storing random projections to provide sublinear query time for AFN. However, we introduce a different query algorithm, improving on Indyk’s approximation factor and reducing the running time by a logarithmic factor. We also present a variation...... based on a query-independent ordering of the database points; while this does not have the provable approximation factor of the query-dependent data structure, it offers significant improvement in time and space complexity. We give a theoretical analysis, and experimental results.......Much recent work has been devoted to approximate nearest neighbor queries. Motivated by applications in recommender systems, we consider approximate furthest neighbor (AFN) queries. We present a simple, fast, and highly practical data structure for answering AFN queries in high...

  13. Low Rank Approximation Algorithms, Implementation, Applications

    CERN Document Server

    Markovsky, Ivan

    2012-01-01

    Matrix low-rank approximation is intimately related to data modelling; a problem that arises frequently in many different fields. Low Rank Approximation: Algorithms, Implementation, Applications is a comprehensive exposition of the theory, algorithms, and applications of structured low-rank approximation. Local optimization methods and effective suboptimal convex relaxations for Toeplitz, Hankel, and Sylvester structured problems are presented. A major part of the text is devoted to application of the theory. Applications described include: system and control theory: approximate realization, model reduction, output error, and errors-in-variables identification; signal processing: harmonic retrieval, sum-of-damped exponentials, finite impulse response modeling, and array processing; machine learning: multidimensional scaling and recommender system; computer vision: algebraic curve fitting and fundamental matrix estimation; bioinformatics for microarray data analysis; chemometrics for multivariate calibration; ...

  14. Approximation concepts for efficient structural synthesis

    Science.gov (United States)

    Schmit, L. A., Jr.; Miura, H.

    1976-01-01

    It is shown that efficient structural synthesis capabilities can be created by using approximation concepts to mesh finite element structural analysis methods with nonlinear mathematical programming techniques. The history of the application of mathematical programming techniques to structural design optimization problems is reviewed. Several rather general approximation concepts are described along with the technical foundations of the ACCESS 1 computer program, which implements several approximation concepts. A substantial collection of structural design problems involving truss and idealized wing structures is presented. It is concluded that since the basic ideas employed in creating the ACCESS 1 program are rather general, its successful development supports the contention that the introduction of approximation concepts will lead to the emergence of a new generation of practical and efficient, large scale, structural synthesis capabilities in which finite element analysis methods and mathematical programming algorithms will play a central role.

  15. Seismic wave extrapolation using lowrank symbol approximation

    KAUST Repository

    Fomel, Sergey

    2012-04-30

    We consider the problem of constructing a wave extrapolation operator in a variable and possibly anisotropic medium. Our construction involves Fourier transforms in space combined with the help of a lowrank approximation of the space-wavenumber wave-propagator matrix. A lowrank approximation implies selecting a small set of representative spatial locations and a small set of representative wavenumbers. We present a mathematical derivation of this method, a description of the lowrank approximation algorithm and numerical examples that confirm the validity of the proposed approach. Wave extrapolation using lowrank approximation can be applied to seismic imaging by reverse-time migration in 3D heterogeneous isotropic or anisotropic media. © 2012 European Association of Geoscientists & Engineers.

  16. Nonlinear Ritz approximation for Fredholm functionals

    Directory of Open Access Journals (Sweden)

    Mudhir A. Abdul Hussain

    2015-11-01

    Full Text Available In this article we use the modify Lyapunov-Schmidt reduction to find nonlinear Ritz approximation for a Fredholm functional. This functional corresponds to a nonlinear Fredholm operator defined by a nonlinear fourth-order differential equation.

  17. Methods of Fourier analysis and approximation theory

    CERN Document Server

    Tikhonov, Sergey

    2016-01-01

    Different facets of interplay between harmonic analysis and approximation theory are covered in this volume. The topics included are Fourier analysis, function spaces, optimization theory, partial differential equations, and their links to modern developments in the approximation theory. The articles of this collection were originated from two events. The first event took place during the 9th ISAAC Congress in Krakow, Poland, 5th-9th August 2013, at the section “Approximation Theory and Fourier Analysis”. The second event was the conference on Fourier Analysis and Approximation Theory in the Centre de Recerca Matemàtica (CRM), Barcelona, during 4th-8th November 2013, organized by the editors of this volume. All articles selected to be part of this collection were carefully reviewed.

  18. Broadband Approximations for Doubly Curved Reflector Antenna

    Directory of Open Access Journals (Sweden)

    V. Schejbal

    2010-12-01

    Full Text Available The broadband approximations for shaped-beam doubly curved reflector antennas with primary feed (rectangular horn producing uniform amplitude and phase aperture distribution are derived and analyzed. They are very valuable for electromagnetic compatibility analyses both from electromagnetic interference and susceptibility point of view, because specialized more accurate methods such as physical optics are only used by antenna designers. To allow quick EMC analyses, typical values, beamwidth changes, sidelobe levels and aperture efficiencies are given for frequency changes approximately up to four times operating frequency. A comparison of approximated and measured patterns of doubly curved reflector antennas shows that the given approximation could be reliably used for analyses of pattern changes due to very broad frequency changes.

  19. TMB: Automatic differentiation and laplace approximation

    DEFF Research Database (Denmark)

    Kristensen, Kasper; Nielsen, Anders; Berg, Casper Willestofte;

    2016-01-01

    TMB is an open source R package that enables quick implementation of complex nonlinear random effects (latent variable) models in a manner similar to the established AD Model Builder package (ADMB, http://admb-project.org/; Fournier et al. 2011). In addition, it offers easy access to parallel...... computations. The user defines the joint likelihood for the data and the random effects as a C++ template function, while all the other operations are done in R; e.g., reading in the data. The package evaluates and maximizes the Laplace approximation of the marginal likelihood where the random effects are...... automatically integrated out. This approximation, and its derivatives, are obtained using automatic differentiation (up to order three) of the joint likelihood. The computations are designed to be fast for problems with many random effects (approximate to 10(6)) and parameters (approximate to 10...

  20. Adiabatic Approximation, Semiclassical Scattering, and Unidirectional Invisibility

    OpenAIRE

    Mostafazadeh, Ali

    2014-01-01

    arXiv:1401.4315v3 [quant-ph] 27 Feb 2014 Adiabatic Approximation, Semiclassical Scattering, and Unidirectional Invisibility Ali Mostafazadeh∗ Department of Mathematics, Ko¸c University, 34450 Sarıyer, Istanbul, Turkey Abstract The transfer matrix of a possibly complex and energy-dependent scattering potential can be identified with the S-matrix of a two-level time-dependent non-Hermitian Hamiltonian H( ). We show that the application of the adiabatic approximation ...

  1. Approximate Bayesian computation in population genetics.

    OpenAIRE

    Beaumont, Mark A; Zhang, Wenyang; Balding, David J.

    2002-01-01

    We propose a new method for approximate Bayesian statistical inference on the basis of summary statistics. The method is suited to complex problems that arise in population genetics, extending ideas developed in this setting by earlier authors. Properties of the posterior distribution of a parameter, such as its mean or density curve, are approximated without explicit likelihood calculations. This is achieved by fitting a local-linear regression of simulated parameter values on simulated summ...

  2. Nonlinear approximation in alpha-modulation spaces

    DEFF Research Database (Denmark)

    Borup, Lasse; Nielsen, Morten

    2006-01-01

    The α-modulation spaces are a family of spaces that contain the Besov and modulation spaces as special cases. In this paper we prove that brushlet bases can be constructed to form unconditional and even greedy bases for the α-modulation spaces. We study m -term nonlinear approximation with brushlet...... bases, and give complete characterizations of the associated approximation spaces in terms of α-modulation spaces....

  3. Time Stamps for Fixed-Point Approximation

    DEFF Research Database (Denmark)

    Damian, Daniela

    2001-01-01

    Time stamps were introduced in Shivers's PhD thesis for approximating the result of a control-flow analysis. We show them to be suitable for computing program analyses where the space of results (e.g., control-flow graphs) is large. We formalize time-stamping as a top-down, fixed......-point approximation algorithm which maintains a single copy of intermediate results. We then prove the correctness of this algorithm....

  4. Intuitionistic Fuzzy Automaton for Approximate String Matching

    OpenAIRE

    K.M. Ravi; Choubey, A.; K.K. Tripati

    2014-01-01

    This paper introduces an intuitionistic fuzzy automaton model for computing the similarity between pairs of strings. The model details the possible edit operations needed to transform any input (observed) string into a target (pattern) string by providing a membership and non-membership value between them. In the end, an algorithm is given for approximate string matching and the proposed model computes the similarity and dissimilarity between the pair of strings leading to better approximation.

  5. Intuitionistic Fuzzy Automaton for Approximate String Matching

    Directory of Open Access Journals (Sweden)

    K.M. Ravi

    2014-03-01

    Full Text Available This paper introduces an intuitionistic fuzzy automaton model for computing the similarity between pairs of strings. The model details the possible edit operations needed to transform any input (observed string into a target (pattern string by providing a membership and non-membership value between them. In the end, an algorithm is given for approximate string matching and the proposed model computes the similarity and dissimilarity between the pair of strings leading to better approximation.

  6. Polynomial approximation of functions in Sobolev spaces

    International Nuclear Information System (INIS)

    Constructive proofs and several generalizations of approximation results of J. H. Bramble and S. R. Hilbert are presented. Using an averaged Taylor series, we represent a function as a polynomical plus a remainder. The remainder can be manipulated in many ways to give different types of bounds. Approximation of functions in fractional order Sobolev spaces is treated as well as the usual integer order spaces and several nonstandard Sobolev-like spaces

  7. Polynomial approximation of functions in Sobolev spaces

    Science.gov (United States)

    Dupont, T.; Scott, R.

    1980-01-01

    Constructive proofs and several generalizations of approximation results of J. H. Bramble and S. R. Hilbert are presented. Using an averaged Taylor series, we represent a function as a polynomial plus a remainder. The remainder can be manipulated in many ways to give different types of bounds. Approximation of functions in fractional order Sobolev spaces is treated as well as the usual integer order spaces and several nonstandard Sobolev-like spaces.

  8. Heterogeneous Basket Options Pricing Using Analytical Approximations

    OpenAIRE

    2006-01-01

    This paper proposes the use of analytical approximations to price an heterogeneous basket option combining commodity prices, foreign currencies and zero-coupon bonds. We examine the performance of three moment matching approximations: inverse gamma, Edgeworth expansion around the lognormal and Johnson family distributions. Since there is no closed-form formula for basket options, we carry out Monte Carlo simulations to generate the benchmark values. We perfom a simulation experiment on a whol...

  9. Approximation of PDEs with Underlying Continuity Equations

    OpenAIRE

    Klebanov, Ilja

    2016-01-01

    We develop a numerical method for the solution of special partial differential equations. We use an approximation space, which automatically adapts in space and time to the function that has to be approximated. For that purpose, we use the corresponding probability density function, transport maps to its probability distribution and the underlying continuity equation. The theory and numerical examples will be presented using the Schrödinger equation as the showcase PDE.

  10. Parallel local approximation MCMC for expensive models

    OpenAIRE

    Conrad, Patrick; Davis, Andrew; Marzouk, Youssef; Pillai, Natesh; Smith, Aaron

    2016-01-01

    Performing Bayesian inference via Markov chain Monte Carlo (MCMC) can be exceedingly expensive when posterior evaluations invoke the evaluation of a computationally expensive model, such as a system of partial differential equations. In recent work [Conrad et al. JASA 2015, arXiv:1402.1694] we described a framework for constructing and refining local approximations of such models during an MCMC simulation. These posterior--adapted approximations harness regularity of the model to reduce the c...

  11. Summary Statistics in Approximate Bayesian Computation

    OpenAIRE

    Prangle, Dennis

    2015-01-01

    This document is due to appear as a chapter of the forthcoming Handbook of Approximate Bayesian Computation (ABC) edited by S. Sisson, Y. Fan, and M. Beaumont. Since the earliest work on ABC, it has been recognised that using summary statistics is essential to produce useful inference results. This is because ABC suffers from a curse of dimensionality effect, whereby using high dimensional inputs causes large approximation errors in the output. It is therefore crucial to find low dimensional ...

  12. A Ballistic Monte Carlo Approximation of {\\pi}

    CERN Document Server

    Dumoulin, Vincent

    2014-01-01

    We compute a Monte Carlo approximation of {\\pi} using importance sampling with shots coming out of a Mossberg 500 pump-action shotgun as the proposal distribution. An approximated value of 3.136 is obtained, corresponding to a 0.17% error on the exact value of {\\pi}. To our knowledge, this represents the first attempt at estimating {\\pi} using such method, thus opening up new perspectives towards computing mathematical constants using everyday tools.

  13. Approximate Assertional Reasoning Over Expressive Ontologies

    OpenAIRE

    Tserendorj, Tuvshintur

    2010-01-01

    In this thesis, approximate reasoning methods for scalable assertional reasoning are provided whose computational properties can be established in a well-understood way, namely in terms of soundness and completeness, and whose quality can be analyzed in terms of statistical measurements, namely recall and precision. The basic idea of these approximate reasoning methods is to speed up reasoning by trading off the quality of reasoning results against increased speed.

  14. Approximation by Semigroups of Spherical Operators

    OpenAIRE

    Wang, Yuguang; Cao, Feilong

    2011-01-01

    This paper discusses the approximation by %semigroups of operators of class ($\\mathscr{C}_0$) on the sphere and focuses on a class of so called exponential-type multiplier operators. It is proved that such operators form a strongly continuous semigroup of contraction operators of class ($\\mathscr{C}_0$), from which the equivalence between approximation for these operators and $K$-functionals introduced by the operators is given. As examples, the constructed $r$-th Boolean of generalized spher...

  15. Approximated power iterations for fast subspace tracking

    OpenAIRE

    Badeau, Roland; Richard, Gaël; David, Bertrand; Abed-Meraim, Karim

    2003-01-01

    This paper introduces a fast implementation of the power iterations method for subspace tracking, based on an approximation less restrictive than the well known projection approximation. This algorithm guarantees the orthonormality of the estimated subspace weighting matrix at each iteration, and satisfies a global and exponential convergence property. Moreover, it outperforms many subspace trackers related to the power method, such as PAST, NIC, NP3 and OPAST, while keeping the same computat...

  16. Lattice quantum chromodynamics with approximately chiral fermions

    Energy Technology Data Exchange (ETDEWEB)

    Hierl, Dieter

    2008-05-15

    In this work we present Lattice QCD results obtained by approximately chiral fermions. We use the CI fermions in the quenched approximation to investigate the excited baryon spectrum and to search for the {theta}{sup +} pentaquark on the lattice. Furthermore we developed an algorithm for dynamical simulations using the FP action. Using FP fermions we calculate some LECs of chiral perturbation theory applying the epsilon expansion. (orig.)

  17. Lattice quantum chromodynamics with approximately chiral fermions

    International Nuclear Information System (INIS)

    In this work we present Lattice QCD results obtained by approximately chiral fermions. We use the CI fermions in the quenched approximation to investigate the excited baryon spectrum and to search for the Θ+ pentaquark on the lattice. Furthermore we developed an algorithm for dynamical simulations using the FP action. Using FP fermions we calculate some LECs of chiral perturbation theory applying the epsilon expansion. (orig.)

  18. Superconductivity in tight-binding approximation

    International Nuclear Information System (INIS)

    An interpretation of Barisic's relation for transition elements between the d-electron contribution to the cohesive energy and the local atomic parameter eta is presented. This relation is extended to a lattice with more than one atom per unit cell in the tight- binding approximation of rigid ions. It is conjectured that Barisic's relation is correct to first order approximation for transition metal alloys, provided the phonon induced d-d coupling is the dominant mechanism for superconductivity

  19. Phase Transitions for Greedy Sparse Approximation Algorithms

    OpenAIRE

    Blanchard, Jeffrey D.; Cartis, Coralia; Tanner, Jared; Thompson, Andrew

    2010-01-01

    A major enterprise in compressed sensing and sparse approximation is the design and analysis of computationally tractable algorithms for recovering sparse, exact or approximate, solutions of underdetermined linear systems of equations. Many such algorithms have now been proven to have optimal-order uniform recovery guarantees using the ubiquitous Restricted Isometry Property (RIP) (Candes and Tao (2005) [11]). However, without specifying a matrix, or class of matrices, it is unclear when the ...

  20. Computational methods in quantum chemistry, v.2

    CERN Document Server

    Hasanein

    1996-01-01

    This book provides a comprehensive account, from first principles, of the methods of numerical quantum mechanics, beginning with formulations and fundamental postulates. The development continues with that of the Hamiltonian and angular momentum operators, and with methods of approximating the solutions of the Schroedinger equation with variational and perturbation methods.Chapter 3 is a description of the Hartree-Fock self-consistent field method, which is developed systematically for atoms. The Born-Oppenheimer approximation is introduced, and the numerical methods presented one by one there

  1. An Approximation Algorithm for #k-SAT

    CERN Document Server

    Thurley, Marc

    2011-01-01

    We present a simple randomized algorithm that approximates the number of satisfying assignments of Boolean formulas in conjunctive normal form. To the best of our knowledge this is the first algorithm which approximates #k-SAT for any k >= 3 within a running time that is not only non-trivial, but also significantly better than that of the currently fastest exact algorithms for the problem. More precisely, our algorithm is a randomized approximation scheme whose running time depends polynomially on the error tolerance and is mildly exponential in the number n of variables of the input formula. For example, even stipulating sub-exponentially small error tolerance, the number of solutions to 3-CNF input formulas can be approximated in time O(1.5366^n). For 4-CNF input the bound increases to O(1.6155^n). We further show how to obtain upper and lower bounds on the number of solutions to a CNF formula in a controllable way. Relaxing the requirements on the quality of the approximation, on k-CNF input we obtain sign...

  2. Tree-fold loop approximation of AMD

    Energy Technology Data Exchange (ETDEWEB)

    Ono, Akira [Tohoku Univ., Sendai (Japan). Faculty of Science

    1997-05-01

    AMD (antisymmetrized molecular dynamics) is a frame work for describing a wave function of nucleon multi-body system by Slater determinant of Gaussian wave flux, and a theory for integrally describing a wide range of nuclear reactions such as intermittent energy heavy ion reaction, nucleon incident reaction and so forth. The aim of this study is induction on approximation equation of expected value, {nu}, in correlation capable of calculation with time proportional A (exp 3) (or lower), and to make AMD applicable to the heavier system such as Au+Au. As it must be avoided to break characteristics of AMD, it needs not to be anxious only by approximating the {nu}-value. However, in order to give this approximation any meaning, error of this approximation will have to be sufficiently small in comparison with bond energy of atomic nucleus and smaller than 1 MeV/nucleon. As the absolute expected value in correlation may be larger than 50 MeV/nucleon, the approximation is required to have a high accuracy within 2 percent. (G.K.)

  3. Tree-fold loop approximation of AMD

    International Nuclear Information System (INIS)

    AMD (antisymmetrized molecular dynamics) is a frame work for describing a wave function of nucleon multi-body system by Slater determinant of Gaussian wave flux, and a theory for integrally describing a wide range of nuclear reactions such as intermittent energy heavy ion reaction, nucleon incident reaction and so forth. The aim of this study is induction on approximation equation of expected value, ν, in correlation capable of calculation with time proportional A (exp 3) (or lower), and to make AMD applicable to the heavier system such as Au+Au. As it must be avoided to break characteristics of AMD, it needs not to be anxious only by approximating the ν-value. However, in order to give this approximation any meaning, error of this approximation will have to be sufficiently small in comparison with bond energy of atomic nucleus and smaller than 1 MeV/nucleon. As the absolute expected value in correlation may be larger than 50 MeV/nucleon, the approximation is required to have a high accuracy within 2 percent. (G.K.)

  4. Trajectory averaging for stochastic approximation MCMC algorithms

    KAUST Repository

    Liang, Faming

    2010-10-01

    The subject of stochastic approximation was founded by Robbins and Monro [Ann. Math. Statist. 22 (1951) 400-407]. After five decades of continual development, it has developed into an important area in systems control and optimization, and it has also served as a prototype for the development of adaptive algorithms for on-line estimation and control of stochastic systems. Recently, it has been used in statistics with Markov chain Monte Carlo for solving maximum likelihood estimation problems and for general simulation and optimizations. In this paper, we first show that the trajectory averaging estimator is asymptotically efficient for the stochastic approximation MCMC (SAMCMC) algorithm under mild conditions, and then apply this result to the stochastic approximation Monte Carlo algorithm [Liang, Liu and Carroll J. Amer. Statist. Assoc. 102 (2007) 305-320]. The application of the trajectory averaging estimator to other stochastic approximationMCMC algorithms, for example, a stochastic approximation MLE algorithm for missing data problems, is also considered in the paper. © Institute of Mathematical Statistics, 2010.

  5. Approximate Equalities on Rough Intuitionistic Fuzzy Sets and an Analysis of Approximate Equalities

    CERN Document Server

    Tripathy, B K

    2012-01-01

    In order to involve user knowledge in determining equality of sets, which may not be equal in the mathematical sense, three types of approximate (rough) equalities were introduced by Novotny and Pawlak ([8, 9, 10]). These notions were generalized by Tripathy, Mitra and Ojha ([13]), who introduced the concepts of approximate (rough) equivalences of sets. Rough equivalences capture equality of sets at a higher level than rough equalities. More properties of these concepts were established in [14]. Combining the conditions for the two types of approximate equalities, two more approximate equalities were introduced by Tripathy [12] and a comparative analysis of their relative efficiency was provided. In [15], the four types of approximate equalities were extended by considering rough fuzzy sets instead of only rough sets. In fact the concepts of leveled approximate equalities were introduced and properties were studied. In this paper we proceed further by introducing and studying the approximate equalities based ...

  6. Markovian stochastic approximation with expanding projections

    CERN Document Server

    Andrieu, Christophe

    2011-01-01

    Stochastic approximation is a framework unifying many random iterative algorithms occurring in a diverse range of applications. The stability of the process is often difficult to verify in practical applications and the process may even be unstable without additional stabilisation techniques. We study a stochastic approximation procedure with expanding projections similar to Andrad\\'ottir [Oper. Res. 43 (2010) 1037--1048]. We focus on Markovian noise and show the stability and convergence under general conditions. Our framework also incorporates the possibility to use a random step size sequence, which allows us to consider settings with a non-smooth family of Markov kernels. We apply the theory to stochastic approximation expectation maximisation with particle independent Metropolis-Hastings sampling.

  7. On approximation of Markov binomial distributions

    CERN Document Server

    Xia, Aihua; 10.3150/09-BEJ194

    2010-01-01

    For a Markov chain $\\mathbf{X}=\\{X_i,i=1,2,...,n\\}$ with the state space $\\{0,1\\}$, the random variable $S:=\\sum_{i=1}^nX_i$ is said to follow a Markov binomial distribution. The exact distribution of $S$, denoted $\\mathcal{L}S$, is very computationally intensive for large $n$ (see Gabriel [Biometrika 46 (1959) 454--460] and Bhat and Lal [Adv. in Appl. Probab. 20 (1988) 677--680]) and this paper concerns suitable approximate distributions for $\\mathcal{L}S$ when $\\mathbf{X}$ is stationary. We conclude that the negative binomial and binomial distributions are appropriate approximations for $\\mathcal{L}S$ when $\\operatorname {Var}S$ is greater than and less than $\\mathbb{E}S$, respectively. Also, due to the unique structure of the distribution, we are able to derive explicit error estimates for these approximations.

  8. Fast wavelet based sparse approximate inverse preconditioner

    Energy Technology Data Exchange (ETDEWEB)

    Wan, W.L. [Univ. of California, Los Angeles, CA (United States)

    1996-12-31

    Incomplete LU factorization is a robust preconditioner for both general and PDE problems but unfortunately not easy to parallelize. Recent study of Huckle and Grote and Chow and Saad showed that sparse approximate inverse could be a potential alternative while readily parallelizable. However, for special class of matrix A that comes from elliptic PDE problems, their preconditioners are not optimal in the sense that independent of mesh size. A reason may be that no good sparse approximate inverse exists for the dense inverse matrix. Our observation is that for this kind of matrices, its inverse entries typically have piecewise smooth changes. We can take advantage of this fact and use wavelet compression techniques to construct a better sparse approximate inverse preconditioner. We shall show numerically that our approach is effective for this kind of matrices.

  9. Large scale systems approximation: Analysis and control

    International Nuclear Information System (INIS)

    This work concerns the study of the approximation of high dimensional systems by low order models. This approximation is defined by aggregation methods, the method based on singular perturbations and a relatively recent method. This later one is formulated in a particular representation of the system and is called balanced realisation method. The application of the approximation is then studied in the case of suboptimal control theory for the several defined models. The results of numerical simulation for the analysis and control are carried on two examples defined by a model of a nuclear reactor core of order nine and a steam generator of a fuel station of order twenty and permitted to develop a comparative study of the performances of the different methods analysed in the case of open loop and closed loop models

  10. Approximate Bayesian Computation: a nonparametric perspective

    CERN Document Server

    Blum, Michael

    2010-01-01

    Approximate Bayesian Computation is a family of likelihood-free inference techniques that are well-suited to models defined in terms of a stochastic generating mechanism. In a nutshell, Approximate Bayesian Computation proceeds by computing summary statistics s_obs from the data and simulating summary statistics for different values of the parameter theta. The posterior distribution is then approximated by an estimator of the conditional density g(theta|s_obs). In this paper, we derive the asymptotic bias and variance of the standard estimators of the posterior distribution which are based on rejection sampling and linear adjustment. Additionally, we introduce an original estimator of the posterior distribution based on quadratic adjustment and we show that its bias contains a fewer number of terms than the estimator with linear adjustment. Although we find that the estimators with adjustment are not universally superior to the estimator based on rejection sampling, we find that they can achieve better perfor...

  11. On transparent potentials: a Born approximation study

    International Nuclear Information System (INIS)

    In the frame of the scattering inverse problem at fixed energy, a class of potentials transparent in Born approximation is obtained. All these potentials are spherically symmetric and are oscillating functions of the reduced radial variable. Amongst them, the Born approximation of the transparent potential of the Newton-Sabatier method is found. In the same class, quasi-transparent potentials are exhibited. Very general features of potentials transparent in Born approximation are then stated. And bounds are given for the exact scattering amplitudes corresponding to most of the potentials previously exhibited. These bounds, obtained at fixed energy, and for large values of the angular momentum, are found to be independent on the energy

  12. The unitary convolution approximation for heavy ions

    CERN Document Server

    Grande, P L

    2002-01-01

    The convolution approximation for the impact-parameter dependent energy loss is reviewed with emphasis on the determination of the stopping force for heavy projectiles. In this method, the energy loss in different impact-parameter regions is well determined and interpolated smoothly. The physical inputs of the model are the projectile-screening function (in the case of dressed ions), the electron density and oscillators strengths of the target atoms. Moreover, the convolution approximation, in the perturbative mode (called PCA), yields remarkable agreement with full semi-classical-approximation (SCA) results for bare as well as for screened ions at all impact parameters. In the unitary mode (called UCA), the method contains some higher-order effects (yielding in some cases rather good agreement with full coupled-channel calculations) and approaches the classical regime similar as the Bohr model for large perturbations (Z/v>>1). The results are then used to compare with experimental values of the non-equilibri...

  13. Approximate path integral methods for partition functions

    International Nuclear Information System (INIS)

    We review several approximate methods for evaluating quantum mechanical partition functions with the goal of obtaining a method that is easy to implement for multidimensional systems but accurately incorporates quantum mechanical corrections to classical partition functions. A particularly promising method is one based upon an approximation to the path integral expression of the partition function. In this method, the partition-function expression has the ease of evaluation of a classical partition function, and quantum mechanical effects are included by a weight function. Anharmonicity is included exactly in the classical Boltzmann average and local quadratic expansions around the centroid of the quantum paths yield a simple analytic form for the quantum weight function. We discuss the relationship between this expression and previous approximate methods and present numerical comparisons for model one-dimensional potentials and for accurate three-dimensional vibrational force fields for H2O and SO2

  14. The adiabatic approximation in multichannel scattering

    International Nuclear Information System (INIS)

    Using two-dimensional models, an attempt has been made to get an impression of the conditions of validity of the adiabatic approximation. For a nucleon bound to a rotating nucleus the Coriolis coupling is neglected and the relation between this nuclear Coriolis coupling and the classical Coriolis force has been examined. The approximation for particle scattering from an axially symmetric rotating nucleus based on a short duration of the collision, has been combined with an approximation based on the limitation of angular momentum transfer between particle and nucleus. Numerical calculations demonstrate the validity of the new combined method. The concept of time duration for quantum mechanical collisions has also been studied, as has the collective description of permanently deformed nuclei. (C.F.)

  15. On the functional CLT via martingale approximation

    CERN Document Server

    Gordin, Mikhail

    2009-01-01

    In this paper we develop necessary and sufficient conditions for the validity of a martingale approximation for the partial sums of a stationary process in terms of the maximum of consecutive errors. Such an approximation is useful for transferring from the martingale to the original process the conditional functional central limit theorem. The condition found is simple and well adapted to a variety of examples, leading to a better understanding of the structure of several stochastic processes and their asymptotic behavior. The approximation brings together many disparate examples in probability theory. It is valid for classes of variables defined by familiar projection conditions such as Maxwell-Woodroofe condition, various classes of mixing processes including the large class of strongly mixing processes and for additive functionals of Markov chains with normal or symmetric Markov operators.

  16. Approximating Minimum Manhattan Networks in Higher Dimensions

    CERN Document Server

    Das, Aparna; Kaufmann, Michael; Kobourov, Stephen; Spoerhase, Joachim; Wolff, Alexander

    2011-01-01

    We consider the minimum Manhattan network problem, which is defined as follows. Given a set of points called \\emph{terminals} in $\\mathbb{R}^d$, find a minimum-length network such that each pair of terminals is connected by a set of axis-parallel line segments whose total length is equal to the pair's Manhattan (that is, $L_1$-) distance. The problem is NP-hard in 2D and there is no PTAS for 3D (unless ${\\cal P}={\\cal NP}$). Approximation algorithms are known for 2D, but not for 3D. We present, for any fixed dimension $d$ and any $\\epsilon>0$, an $O(n^\\epsilon)$-approximation. For 3D, we also give a $4(k-1)$-approximation for the case that the terminals are contained in the union of $k \\ge 2$ parallel planes.

  17. Numerical approximation of partial differential equations

    CERN Document Server

    Bartels, Sören

    2016-01-01

    Finite element methods for approximating partial differential equations have reached a high degree of maturity, and are an indispensible tool in science and technology. This textbook aims at providing a thorough introduction to the construction, analysis, and implementation of finite element methods for model problems arising in continuum mechanics. The first part of the book discusses elementary properties of linear partial differential equations along with their basic numerical approximation, the functional-analytical framework for rigorously establishing existence of solutions, and the construction and analysis of basic finite element methods. The second part is devoted to the optimal adaptive approximation of singularities and the fast iterative solution of linear systems of equations arising from finite element discretizations. In the third part, the mathematical framework for analyzing and discretizing saddle-point problems is formulated, corresponding finte element methods are analyzed, and particular ...

  18. Approximation by fully complex multilayer perceptrons.

    Science.gov (United States)

    Kim, Taehwan; Adali, Tülay

    2003-07-01

    We investigate the approximation ability of a multilayer perceptron (MLP) network when it is extended to the complex domain. The main challenge for processing complex data with neural networks has been the lack of bounded and analytic complex nonlinear activation functions in the complex domain, as stated by Liouville's theorem. To avoid the conflict between the boundedness and the analyticity of a nonlinear complex function in the complex domain, a number of ad hoc MLPs that include using two real-valued MLPs, one processing the real part and the other processing the imaginary part, have been traditionally employed. However, since nonanalytic functions do not meet the Cauchy-Riemann conditions, they render themselves into degenerative backpropagation algorithms that compromise the efficiency of nonlinear approximation and learning in the complex vector field. A number of elementary transcendental functions (ETFs) derivable from the entire exponential function e(z) that are analytic are defined as fully complex activation functions and are shown to provide a parsimonious structure for processing data in the complex domain and address most of the shortcomings of the traditional approach. The introduction of ETFs, however, raises a new question in the approximation capability of this fully complex MLP. In this letter, three proofs of the approximation capability of the fully complex MLP are provided based on the characteristics of singularity among ETFs. First, the fully complex MLPs with continuous ETFs over a compact set in the complex vector field are shown to be the universal approximator of any continuous complex mappings. The complex universal approximation theorem extends to bounded measurable ETFs possessing a removable singularity. Finally, it is shown that the output of complex MLPs using ETFs with isolated and essential singularities uniformly converges to any nonlinear mapping in the deleted annulus of singularity nearest to the origin. PMID:12816570

  19. Approximately -Jordan Homomorphisms on Banach Algebras

    Directory of Open Access Journals (Sweden)

    Karimi T

    2009-01-01

    Full Text Available Let , and let be two rings. An additive map is called -Jordan homomorphism if for all . In this paper, we establish the Hyers-Ulam-Rassias stability of -Jordan homomorphisms on Banach algebras. Also we show that (a to each approximate 3-Jordan homomorphism from a Banach algebra into a semisimple commutative Banach algebra there corresponds a unique 3-ring homomorphism near to , (b to each approximate -Jordan homomorphism between two commutative Banach algebras there corresponds a unique -ring homomorphism near to for all .

  20. BEST APPROXIMATION BY DOWNWARD SETS WITH APPLICATIONS

    Institute of Scientific and Technical Information of China (English)

    H.Mohebi; A. M. Rubinov

    2006-01-01

    We develop a theory of downward sets for a class of normed ordered spaces. We study best approximation in a normed ordered space X by elements of downward sets, and give necessary and sufficient conditions for any element of best approximation by a closed downward subset of X. We also characterize strictly downward subsets of X, and prove that a downward subset of X is strictly downward if and only if each its boundary point is Chebyshev. The results obtained are used for examination of some Chebyshev pairs (W,x), where x ∈ X and W is a closed downward subset of X.

  1. Computing Nash Equilibria: Approximation and Smoothed Complexity

    OpenAIRE

    Chen, Xi; Deng, Xiaotie; Teng, Shang-Hua

    2006-01-01

    We show that the BIMATRIX game does not have a fully polynomial-time approximation scheme, unless PPAD is in P. In other words, no algorithm with time polynomial in n and 1/\\epsilon can compute an \\epsilon-approximate Nash equilibrium of an n by nbimatrix game, unless PPAD is in P. Instrumental to our proof, we introduce a new discrete fixed-point problem on a high-dimensional cube with a constant side-length, such as on an n-dimensional cube with side-length 7, and show that they are PPAD-co...

  2. Self-interaction correction to GW approximation

    International Nuclear Information System (INIS)

    A general approach to correct the self-interaction error in GW approximation is proposed, and proved to be exact in the one-electron limit. The correction is expressed by vertex corrections to both the self-energy and the polarization, and the formulation can be shown to be equivalent to the Schneider-Taylor-Yaris approximation of many-body scattering theory. The suitability of this correction in many-electron systems is also discussed. Numerical calculations of the two-electron two-site Hubbard model are performed to illustrate the effects of the self-interaction correction on many-electron systems.

  3. Weisskopf--Wigner approximation in atomic physics

    International Nuclear Information System (INIS)

    Several approximations involved in the usual Weisskopf-Wigner treatment of the emission of light by an atom are investigated. The system considered is a recoilless, nonrelativistic hydrogen atom interacting with a quantized electromagnetic field, in dipole approximation (with a nonrelativistic cutoff in momentum space). Since only electric dipole waves interact with the atom, the Hamiltonian can be expressed in a simple one-dimensional form. The time evolution of the system is determined by resolvent operator techniques. The method goes beyond the analysis by Van Hove and Hugenholtz, allowing one to treat also fields of finite intensity in the infinite-volume limit. A comparison between this and other techniques is made

  4. The exact renormalization group and approximation solutions

    CERN Document Server

    Morris, T R

    1994-01-01

    We investigate the structure of Polchinski's formulation of the flow equations for the continuum Wilson effective action. Reinterpretations in terms of I.R. cutoff greens functions are given. A promising non-perturbative approximation scheme is derived by carefully taking the sharp cutoff limit and expanding in `irrelevancy' of operators. We illustrate with two simple models of four dimensional $\\lambda \\varphi^4$ theory: the cactus approximation, and a model incorporating the first irrelevant correction to the renormalized coupling. The qualitative and quantitative behaviour give confidence in a fuller use of this method for obtaining accurate results.

  5. Pade approximants for linear Boltzmann equation

    International Nuclear Information System (INIS)

    The iteration technique is used to find the relation between the linear functional and Pade approximants. Two examples are solved as applications: (1) the neutron escape probability and (ii) the reflection and transmission function in radiative transfer and in turn the emergent and transmitted intensities for a finite slab and the emergent intensity for a semi-infinite medium. Numerical calculations are carried our and compared with the exact results and results obtained from other techniques. It is found that the Pade approximants converge to the exact results. (author)

  6. Static correlation beyond the random phase approximation

    DEFF Research Database (Denmark)

    Olsen, Thomas; Thygesen, Kristian Sommer

    2014-01-01

    derived from Hedin's equations (Random Phase Approximation (RPA), Time-dependent Hartree-Fock (TDHF), Bethe-Salpeter equation (BSE), and Time-Dependent GW) all reproduce the correct dissociation limit. We also show that the BSE improves the correlation energies obtained within RPA and TDHF significantly...... for intermediate binding distances. A Hubbard model for the dimer allows us to obtain exact analytical results for the various approximations, which is readily compared with the exact diagonalization of the model. Moreover, the model is shown to reproduce all the qualitative results from the ab initio...

  7. Approximate double commutants in von Neumann algebras

    OpenAIRE

    Hadwin, Don

    2011-01-01

    Richard Kadison showed that not every commutative von Neumann subalgebra of a factor von Neumann algebra is equal to its relative double commutant. We prove that every commutative C*-subalgebra of a centrally prime C*-algebra $B$ equals its relative approximate double commutant. If $B$ is a von Neumann algebra, there is a related distance formula.

  8. Median Approximations for Genomes Modeled as Matrices.

    Science.gov (United States)

    Zanetti, Joao Paulo Pereira; Biller, Priscila; Meidanis, Joao

    2016-04-01

    The genome median problem is an important problem in phylogenetic reconstruction under rearrangement models. It can be stated as follows: Given three genomes, find a fourth that minimizes the sum of the pairwise rearrangement distances between it and the three input genomes. In this paper, we model genomes as matrices and study the matrix median problem using the rank distance. It is known that, for any metric distance, at least one of the corners is a [Formula: see text]-approximation of the median. Our results allow us to compute up to three additional matrix median candidates, all of them with approximation ratios at least as good as the best corner, when the input matrices come from genomes. We also show a class of instances where our candidates are optimal. From the application point of view, it is usually more interesting to locate medians farther from the corners, and therefore, these new candidates are potentially more useful. In addition to the approximation algorithm, we suggest a heuristic to get a genome from an arbitrary square matrix. This is useful to translate the results of our median approximation algorithm back to genomes, and it has good results in our tests. To assess the relevance of our approach in the biological context, we ran simulated evolution tests and compared our solutions to those of an exact DCJ median solver. The results show that our method is capable of producing very good candidates. PMID:27072561

  9. Revisiting Twomey's approximation for peak supersaturation

    Directory of Open Access Journals (Sweden)

    B. J. Shipway

    2015-04-01

    Full Text Available Twomey's seminal 1959 paper provided lower and upper bound approximations to the estimation of peak supersaturation within an updraft and thus provides the first closed expression for the number of nucleated cloud droplets. The form of this approximation is simple, but provides a surprisingly good estimate and has subsequently been employed in more sophisticated treatments of nucleation parametrization. In the current paper, we revisit the lower bound approximation of Twomey and make a small adjustment that can be used to obtain a more accurate calculation of peak supersaturation under all potential aerosol loadings and thermodynamic conditions. In order to make full use of this improved approximation, the underlying integro-differential equation for supersaturation evolution and the condition for calculating peak supersaturation are examined. A simple rearrangement of the algebra allows for an expression to be written down that can then be solved with a single lookup table with only one independent variable for an underlying lognormal aerosol population. While multimodal aerosol with N different dispersion characteristics requires 2N+1 inputs to calculate the activation fraction, only N of these one-dimensional lookup tables are needed. No additional information is required in the lookup table to deal with additional chemical, physical or thermodynamic properties. The resulting implementation provides a relatively simple, yet computationally cheap, physically based parametrization of droplet nucleation for use in climate and Numerical Weather Prediction models.

  10. Alternative approximation concepts for space frame synthesis

    Science.gov (United States)

    Lust, R. V.; Schmit, L. A.

    1985-01-01

    A structural synthesis methodology for the minimum mass design of 3-dimensionall frame-truss structures under multiple static loading conditions and subject to limits on displacements, rotations, stresses, local buckling, and element cross-sectional dimensions is presented. A variety of approximation concept options are employed to yield near optimum designs after no more than 10 structural analyses. Available options include: (A) formulation of the nonlinear mathematcal programming problem in either reciprocal section property (RSP) or cross-sectional dimension (CSD) space; (B) two alternative approximate problem structures in each design space; and (C) three distinct assumptions about element end-force variations. Fixed element, design element linking, and temporary constraint deletion features are also included. The solution of each approximate problem, in either its primal or dual form, is obtained using CONMIN, a feasible directions program. The frame-truss synthesis methodology is implemented in the COMPASS computer program and is used to solve a variety of problems. These problems were chosen so that, in addition to exercising the various approximation concepts options, the results could be compared with previously published work.

  11. On Banach spaces without the approximation property

    OpenAIRE

    Reinov, Oleg I.

    2002-01-01

    A. Szankowski's example is used to construct a Banach space similar to that of "An example of an asymptotically Hilbertian space which fails the approximation property", P.G. Casazza, C.L. Garc\\'{\\i}a, W.B. Johnson [math.FA/0006134 ()].

  12. Nonlinear approximation with dictionaries,.. II: Inverse estimates

    DEFF Research Database (Denmark)

    Gribonval, Rémi; Nielsen, Morten

    In this paper we study inverse estimates of the Bernstein type for nonlinear approximation with structured redundant dictionaries in a Banach space. The main results are for separated decomposable dictionaries in Hilbert spaces, which generalize the notion of joint block-diagonal mutually...

  13. Nonlinear approximation with dictionaries. II. Inverse Estimates

    DEFF Research Database (Denmark)

    Gribonval, Rémi; Nielsen, Morten

    2006-01-01

    In this paper, which is the sequel to [16], we study inverse estimates of the Bernstein type for nonlinear approximation with structured redundant dictionaries in a Banach space. The main results are for blockwise incoherent dictionaries in Hilbert spaces, which generalize the notion of joint block...

  14. ON BEST SIMULTANEOUS APPROXIMATION IN QUOTIENT SPACES

    Institute of Scientific and Technical Information of China (English)

    M. Iranmanesh; H. Mohebi

    2007-01-01

    We assume that X is a normed linear space, W and M are subspaces of X.We develop a theory of best simultaneous approximation in quotient spaces and introduce equivalent assertions between the subspaces W and W + M and the quotient space W/M.

  15. On operators with bounded approximation property

    OpenAIRE

    Reinov, Oleg

    2013-01-01

    It is known that any separable Banach space with BAP is a complemented subspace of a Banach space with a basis. We show that every operator with bounded approximation property, acting from a separable Banach space, can be factored through a Banach space with a basis.

  16. Approximation and compression with sparse orthonormal transforms.

    Science.gov (United States)

    Sezer, Osman Gokhan; Guleryuz, Onur G; Altunbasak, Yucel

    2015-08-01

    We propose a new transform design method that targets the generation of compression-optimized transforms for next-generation multimedia applications. The fundamental idea behind transform compression is to exploit regularity within signals such that redundancy is minimized subject to a fidelity cost. Multimedia signals, in particular images and video, are well known to contain a diverse set of localized structures, leading to many different types of regularity and to nonstationary signal statistics. The proposed method designs sparse orthonormal transforms (SOTs) that automatically exploit regularity over different signal structures and provides an adaptation method that determines the best representation over localized regions. Unlike earlier work that is motivated by linear approximation constructs and model-based designs that are limited to specific types of signal regularity, our work uses general nonlinear approximation ideas and a data-driven setup to significantly broaden its reach. We show that our SOT designs provide a safe and principled extension of the Karhunen-Loeve transform (KLT) by reducing to the KLT on Gaussian processes and by automatically exploiting non-Gaussian statistics to significantly improve over the KLT on more general processes. We provide an algebraic optimization framework that generates optimized designs for any desired transform structure (multiresolution, block, lapped, and so on) with significantly better n -term approximation performance. For each structure, we propose a new prototype codec and test over a database of images. Simulation results show consistent increase in compression and approximation performance compared with conventional methods. PMID:25823033

  17. WEIGHTED APPROXIMATION ON SZASZ-TYPE OPERATORS

    Institute of Scientific and Technical Information of China (English)

    Feng Guo

    2003-01-01

    In this paper, we use weighted modules ω2φλ (f,t)w to study the pointwise approximation on Szász-type operators, and obtain the direct and converse theorem, as well as characterizations of the pointwise approxi- mation of Jacobi-weighted Szász-type operators.

  18. Virial expansion coefficients in the harmonic approximation

    DEFF Research Database (Denmark)

    R. Armstrong, J.; Zinner, Nikolaj Thomas; V. Fedorov, D.;

    2012-01-01

    The virial expansion method is applied within a harmonic approximation to an interacting N-body system of identical fermions. We compute the canonical partition functions for two and three particles to get the two lowest orders in the expansion. The energy spectrum is carefully interpolated to...

  19. An approximation to discrete optimal feedback controls

    OpenAIRE

    2003-01-01

    We study discrete solutions of nonlinear optimal control problems. By value functions, we construct difference equations to approximate the optimal control on each interval of “small” time. We aim to find a discrete optimal feedback control. An algorithm is proposed for computing the solution of the optimal control problem.

  20. UNIFORM SEMICLASSICAL APPROXIMATION IN QUANTUM STATISTICAL MECHANICS

    International Nuclear Information System (INIS)

    We present a simple method to deal with caustics in the semiclassical approximation to the partition function of a one-dimensional quantum system. The procedure, which makes use of complex trajectories, is applied to the quartic double-well potential

  1. An approximate analytical approach to resampling averages

    DEFF Research Database (Denmark)

    Malzahn, Dorthe; Opper, M.

    2004-01-01

    Using a novel reformulation, we develop a framework to compute approximate resampling data averages analytically. The method avoids multiple retraining of statistical models on the samples. Our approach uses a combination of the replica "trick" of statistical physics and the TAP approach for appr...

  2. Quasiclassical approximation for ultralocal scalar fields

    International Nuclear Information System (INIS)

    It is shown how to obtain the quasiclassical evolution of a class of field theories called ultralocal fields. Coherent states that follow the 'classical' orbit as defined by Klauder's weak corespondence principle and restricted action principle is explicitly shown to approximate the quantum evolutions as (h/2π) → o. (Author)

  3. Neutral kaons without Weisskopf-Wigner approximation

    International Nuclear Information System (INIS)

    The model-independent formalism is constructed to describe decays of mixed particles without using the Weisskopf-Wigner approximation (WWA). Limitations due to various symmetries are traced for neutral K mesons. As an application we show that effects of CPT violation and going beyond WWA may be separated and studied independently. 16 refs

  4. Neutral Kaons without Weisskopf-Wigner Approximation

    OpenAIRE

    Azimov, Ya. I.

    1995-01-01

    The model-independent formalism is constructed to describe decays of mixed particles without using the Weisskopf-Wigner approximation. Limitations due to various symmetries are traced for neutral $K-$mesons. As an application we show that effects of $CPT-$violation and going beyond WWA may be separated and studied independently.

  5. Approximate counting by hashing in bounded arithmetic

    Czech Academy of Sciences Publication Activity Database

    Jeřábek, Emil

    2009-01-01

    Roč. 74, č. 3 (2009), s. 829-860. ISSN 0022-4812 R&D Projects: GA AV ČR IAA1019401 Institutional research plan: CEZ:AV0Z10190503 Keywords : bounded arithmetic * approximate counting * universal hashing Subject RIV: BA - General Mathematics Impact factor: 0.631, year: 2009

  6. Eignets for function approximation on manifolds

    CERN Document Server

    Mhaskar, H N

    2009-01-01

    Let $\\XX$ be a compact, smooth, connected, Riemannian manifold without boundary, $G:\\XX\\times\\XX\\to \\RR$ be a kernel. Analogous to a radial basis function network, an eignet is an expression of the form $\\sum_{j=1}^M a_jG(\\circ,y_j)$, where $a_j\\in\\RR$, $y_j\\in\\XX$, $1\\le j\\le M$. We describe a deterministic, universal algorithm for constructing an eignet for approximating functions in $L^p(\\mu;\\XX)$ for a general class of measures $\\mu$ and kernels $G$. Our algorithm yields linear operators. Using the minimal separation amongst the centers $y_j$ as the cost of approximation, we give modulus of smoothness estimates for the degree of approximation by our eignets, and show by means of a converse theorem that these are the best possible for every \\emph{individual function}. We also give estimates on the coefficients $a_j$ in terms of the norm of the eignet. Finally, we demonstrate that if any sequence of eignets satisfies the optimal estimates for the degree of approximation of a smooth function, measured in ter...

  7. Revisiting Twomey's approximation for peak supersaturation

    Directory of Open Access Journals (Sweden)

    B. J. Shipway

    2014-10-01

    Full Text Available Twomey's seminal 1959 paper provided lower and upper bound approximations to the estimation of peak supersaturation within an updraft and thus provides the first closed expression for the number of nucleated cloud droplets. The form of this approximation is simple, but provides a surprisingly good estimate and has subsequently been employed in more sophisticated treatments of nucleation parametrization. In the current paper, we revisit the lower bound approximation of Twomey and make a small adjustment which can be used to obtain a more accurate calculation of peak supersaturation under all potential aerosol loadings and thermodynamic conditions. In order to make full use of this improved approximation, the underlying integro-differential equation for supersaturation evolution and the condition for calculating peak supersaturation are examined. A simple rearrangement of the algebra allows for an expression to be written down which can then be solved with a single lookup table with only one independent variable for an underlying lognormal aerosol population. Multimode aerosol with only N different dispersion characteristics require only N of these one-dimensional lookup tables. No additional information is required in the lookup table to deal with additional chemical, physical or thermodynamic properties. The resulting implementation provides a relatively simple, yet computationally cheap and very accurate physically-based parametrization of droplet nucleation for use in climate and NWP models.

  8. Double unresolved approximations to multiparton scattering amplitudes

    International Nuclear Information System (INIS)

    We present approximations to tree-level multiparton scattering amplitudes which are appropriate when two partons are unresolved. These approximations are required for the analytic isolation of infrared singularities of n+2 parton scattering processes contributing to the next-to-next-to-leading order corrections to n jet cross sections. In each case the colour ordered matrix elements factorise and yield a function containing the singular factors multiplying the n-parton amplitudes. When the unresolved particles are colour unconnected, the approximations are simple products of the familiar eikonal and Altarelli-Parisi splitting functions used to describe single unresolved emission. However, when the unresolved particles are colour connected the factorisation is more complicated and we introduce new and general functions to describe the triple collinear and soft/collinear limits in addition to the known double soft gluon limits of Berends and Giele. As expected the triple collinear splitting functions obey an N=1 SUSY identity. To illustrate the use of these double unresolved approximations, we have examined the singular limits of the tree-level matrix elements for e+e- →5 partons when only three partons are resolved. When integrated over the unresolved regions of phase space, these expressions will be of use in evaluating the O(αs3) corrections to the three-jet rate in electron-positron annihilation. (orig.)

  9. Classical approximations of relativistic quantum physics

    OpenAIRE

    Johnson, Glenn Eric

    2016-01-01

    A correspondence of classical to quantum physics studied by Schr\\"{o}\\-dinger and Ehrenfest applies without the necessity of technical conjecture that classical observables are associated with Hermitian Hilbert space operators. This correspondence provides appropriate nonrelativistic classical interpretations to realizations of relativistic quantum physics that are incompatible with the canonical formalism. Using this correspondence, Newtonian mechanics for a $1/r$ potential provides approxim...

  10. Empirical progress and nomic truth approximation revisited

    NARCIS (Netherlands)

    Kuipers, Theodorus

    2014-01-01

    In my From Instrumentalism to Constructive Realism (2000) I have shown how an instrumentalist account of empirical progress can be related to nomic truth approximation. However, it was assumed that a strong notion of nomic theories was needed for that analysis. In this paper it is shown, in terms of

  11. On surface approximation using developable surfaces

    DEFF Research Database (Denmark)

    Chen, H. Y.; Lee, I. K.; Leopoldseder, s.; Pottmann, H.; Randrup, Thomas; Wallner, S.

    1999-01-01

    We introduce a method for approximating a given surface by a developable surface. It will be either a G(1) surface consisting of pieces of cones or cylinders of revolution or a G(r) NURBS developable surface. Our algorithm will also deal properly with the problems of reverse engineering and produce...

  12. On surface approximation using developable surfaces

    DEFF Research Database (Denmark)

    Chen, H. Y.; Lee, I. K.; Leopoldseder, S.; Pottmann, H.; Randrup, Thomas; Wallner, S.

    1998-01-01

    We introduce a method for approximating a given surface by a developable surface. It will be either a G_1 surface consisting of pieces of cones or cylinders of revolution or a G_r NURBS developable surface. Our algorithm will also deal properly with the problems of reverse engineering and produce...

  13. Approximation by Penultimate Extreme Value Distributions

    NARCIS (Netherlands)

    L.F.M. de Haan (Laurens)

    1998-01-01

    textabstractn certain cases the distribution of the normalized maximum of a sample can be better approximated by a sequence of different extreme value distributions than by the final one. We show that these cases are rather restricted and that the possible improvement is not spectacular.

  14. Approximation of walking robot stability model

    Czech Academy of Sciences Publication Activity Database

    Krejsa, Jiří; Grepl, Robert; Věchet, S.

    Praha: Ústav termomechaniky AV ČR, 2004 - (Zolotarev, I.; Poživilova, A.), s. 159-160 ISBN 80-85918-88-9. [Engineering mechanics 2004. Svratka (CZ), 10.05.2004-13.05.2004] Institutional research plan: CEZ:AV0Z2076919 Keywords : approximation * walking robot * stability Subject RIV: JD - Computer Applications, Robot ics

  15. Pade approximant calculations for neutron escape probability

    International Nuclear Information System (INIS)

    The neutron escape probability from a non-multiplying slab containing internal source is defined in terms of a functional relation for the scattering function for the diffuse reflection problem. The Pade approximant technique is used to get numerical results which compare with exact results. (author)

  16. Approximability and Parameterized Complexity of Minmax Values

    DEFF Research Database (Denmark)

    Hansen, Kristoffer Arnsfelt; Hansen, Thomas Dueholm; Miltersen, Peter Bro; Sørensen, Troels Bjerre

    2008-01-01

    , approximating the value with a precision of c log log n digits (for any constant c ≥ 1) can be done in quasi-polynomial time. We consider the parameterized complexity of the problem, with the parameter being the number of pure strategies k of the player for which the minmax value is computed. We show that if...

  17. Decision-theoretic troubleshooting: Hardness of approximation

    Czech Academy of Sciences Publication Activity Database

    Lín, Václav

    2014-01-01

    Roč. 55, č. 4 (2014), s. 977-988. ISSN 0888-613X R&D Projects: GA ČR GA13-20012S Institutional support: RVO:67985556 Keywords : Decision-theoretic troubleshooting * Hardness of approximation * NP-completeness Subject RIV: BB - Applied Statistics, Operational Research Impact factor: 2.451, year: 2014

  18. Approximating the Balanced Minimum Evolution Problem

    CERN Document Server

    Fiorini, Samuel

    2011-01-01

    We prove a strong inapproximability result for the Balanced Minimum Evolution Problem. Our proof also implies that the problem remains NP-hard even when restricted to metric instances. Furthermore, we give a MST-based 2-approximation algorithm for the problem for such instances.

  19. Approximating the DGP of China's Quarterly GDP

    NARCIS (Netherlands)

    Ph.H.B.F. Franses (Philip Hans); H. Mees (Heleen)

    2010-01-01

    textabstractWe demonstrate that the data generating process (DGP) of China’s cumulated quarterly Gross Domestic Product (GDP, current prices), as it is reported by the National Bureau of Statistics of China, can be (very closely) approximated by a simple rule. This rule is that annual growth in any

  20. Semi-classical approximation and microcanonical ensemble

    International Nuclear Information System (INIS)

    For quantum mechanical systems with spherically symmetric potential the improved W.K.B. approximation of Elworthy and Truman corresponds to the classical microcanonical ensemble in the limit where (h/2π) goes to zero, at least for small time. (orig.)

  1. An approximate analytical approach to resampling averages

    DEFF Research Database (Denmark)

    Malzahn, Dorthe; Opper, M.

    2004-01-01

    Using a novel reformulation, we develop a framework to compute approximate resampling data averages analytically. The method avoids multiple retraining of statistical models on the samples. Our approach uses a combination of the replica "trick" of statistical physics and the TAP approach for...

  2. Function approximation with polynomial regression slines

    International Nuclear Information System (INIS)

    Principles of the polynomial regression splines as well as algorithms and programs for their computation are presented. The programs prepared using software package MATLAB are generally intended for approximation of the X-ray spectra and can be applied in the multivariate calibration of radiometric gauges. (author)

  3. Markov operators, positive semigroups and approximation processes

    CERN Document Server

    Altomare, Francesco; Leonessa, Vita; Rasa, Ioan

    2015-01-01

    In recent years several investigations have been devoted to the study of large classes of (mainly degenerate) initial-boundary value evolution problems in connection with the possibility to obtain a constructive approximation of the associated positive C_0-semigroups. In this research monograph we present the main lines of a theory which finds its root in the above-mentioned research field.

  4. Quantum electrodynamics in a classical approximation, 1

    International Nuclear Information System (INIS)

    Quantum electrodynamics is formulated in a classical approximation. A quantum mechanical proper-time is employed as a useful parameter, which enables us to elucidate the relationship between quantum electrodynamics and classical electrodynamics. The classical motion of a charged particle is realized as an asymptotic limit of quantum electrodynamics. (author)

  5. On diffusion approximation with discontinuous coefficients

    OpenAIRE

    Krylov, N. V.; Liptser, R.

    2002-01-01

    Convergence of stochastic processes with jumps to diffusion processes is investigated in the case when the limit process has discontinuous coefficients. An example is given in which the diffusion approximation of a queueing model yields a diffusion process with discontinuous diffusion and drift coefficients.

  6. An approximate classical unimolecular reaction rate theory

    Science.gov (United States)

    Zhao, Meishan; Rice, Stuart A.

    1992-05-01

    We describe a classical theory of unimolecular reaction rate which is derived from the analysis of Davis and Gray by use of simplifying approximations. These approximations concern the calculation of the locations of, and the fluxes of phase points across, the bottlenecks to fragmentation and to intramolecular energy transfer. The bottleneck to fragment separation is represented as a vibration-rotation state dependent separatrix, which approximation is similar to but extends and improves the approximations for the separatrix introduced by Gray, Rice, and Davis and by Zhao and Rice. The novel feature in our analysis is the representation of the bottlenecks to intramolecular energy transfer as dividing surfaces in phase space; the locations of these dividing surfaces are determined by the same conditions as locate the remnants of robust tori with frequency ratios related to the golden mean (in a two degree of freedom system these are the cantori). The flux of phase points across each dividing surface is calculated with an analytic representation instead of a stroboscopic mapping. The rate of unimolecular reaction is identified with the net rate at which phase points escape from the region of quasiperiodic bounded motion to the region of free fragment motion by consecutively crossing the dividing surfaces for intramolecular energy exchange and the separatrix. This new theory generates predictions of the rates of predissociation of the van der Waals molecules HeI2, NeI2 and ArI2 which are in very good agreement with available experimental data.

  7. An Approximate Bayesian Fundamental Frequency Estimator

    DEFF Research Database (Denmark)

    Nielsen, Jesper Kjær; Christensen, Mads Græsbøll; Jensen, Søren Holdt

    Joint fundamental frequency and model order estimation is an important problem in several applications such as speech and music processing. In this paper, we develop an approximate estimation algorithm of these quantities using Bayesian inference. The inference about the fundamental frequency and...

  8. Approximate dynamic programming using fluid and diffusion approximations with applications to power management

    OpenAIRE

    Chen, Wei; Huang, Dayu; Kulkarni, Ankur A.; Unnikrishnan, Jayakrishnan; Zhu, Quanyan; Mehta, Prashant; Meyn, Sean; Wierman, Adam

    2013-01-01

    Neuro-dynamic programming is a class of powerful techniques for approximating the solution to dynamic programming equations. In their most computationally attractive formulations, these techniques provide the approximate solution only within a prescribed finite-dimensional function class. Thus, the question that always arises is how should the function class be chosen? The goal of this paper is to propose an approach using the solutions to associated fluid and diffusion approximations. In ord...

  9. Parallel computations and complex analytic approximations: From diophantine approximations to quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Chudnovsky, D.V.; Chudnovsky, G.V. [Columbia Univ., New York, NY (United States)

    1995-12-01

    High precision solution of extremal and (complex analytic) approximations problems that can be represented in terms of multiple integrals or integral equations involving hypergeornetric functions are examined. Fast algorithms of computations of (approximate) solutions are presented that are well suited for parallelization. Among problems considered are: WKB and adelic asymptotics of multidimensional hypergeometric Pade approximations to classical functions, and high accuracy computations of high order eigenvalues and eigenstates for 2D and 3D domains of complex geometry.

  10. Polynomial approximation and cubature at approximate Fekete and Leja points of the cylinder

    CERN Document Server

    De Marchi, Stefano

    2011-01-01

    The paper deals with polynomial interpolation, least-square approximation and cubature of functions defined on the rectangular cylinder, $K=D\\times [-1,1]$, with $D$ the unit disk. The nodes used for these processes are the {\\it Approximate Fekete Points} (AFP) and the {\\it Discrete Leja Points} (DLP) extracted from suitable {\\it Weakly Admissible Meshes} (WAMs) of the cylinder. From the analysis of the growth of the Lebesgue constants, approximation and cubature errors, we show that the AFP and the DLP extracted from WAM are good points for polynomial approximation and numerical integration of functions defined on the cylinder.

  11. Approximate inverse preconditioners for general sparse matrices

    Energy Technology Data Exchange (ETDEWEB)

    Chow, E.; Saad, Y. [Univ. of Minnesota, Minneapolis, MN (United States)

    1994-12-31

    Preconditioned Krylov subspace methods are often very efficient in solving sparse linear matrices that arise from the discretization of elliptic partial differential equations. However, for general sparse indifinite matrices, the usual ILU preconditioners fail, often because of the fact that the resulting factors L and U give rise to unstable forward and backward sweeps. In such cases, alternative preconditioners based on approximate inverses may be attractive. We are currently developing a number of such preconditioners based on iterating on each column to get the approximate inverse. For this approach to be efficient, the iteration must be done in sparse mode, i.e., we must use sparse-matrix by sparse-vector type operatoins. We will discuss a few options and compare their performance on standard problems from the Harwell-Boeing collection.

  12. Small Clique Detection and Approximate Nash Equilibria

    Science.gov (United States)

    Minder, Lorenz; Vilenchik, Dan

    Recently, Hazan and Krauthgamer showed [12] that if, for a fixed small ɛ, an ɛ-best ɛ-approximate Nash equilibrium can be found in polynomial time in two-player games, then it is also possible to find a planted clique in G n, 1/2 of size C logn, where C is a large fixed constant independent of ɛ. In this paper, we extend their result to show that if an ɛ-best ɛ-approximate equilibrium can be efficiently found for arbitrarily small ɛ> 0, then one can detect the presence of a planted clique of size (2 + δ) logn in G n, 1/2 in polynomial time for arbitrarily small δ> 0. Our result is optimal in the sense that graphs in G n, 1/2 have cliques of size (2 - o(1)) logn with high probability.

  13. Radially local approximation of drift kinetic equation

    CERN Document Server

    Sugama, H; Satake, S; Kanno, R

    2016-01-01

    A novel radially local approximation of the drift kinetic equation is presented. The new drift kinetic equation that includes both ${\\bf E} \\times {\\bf B}$ and tangential magnetic drift terms is written in the conservative form and it has favorable properties for numerical simulation that any additional terms for particle and energy sources are unnecessary for obtaining stationary solutions under the radially local approximation. These solutions satisfy the intrinsic ambipolarity condition for neoclassical particle fluxes in the presence of quasisymmetry of the magnetic field strength. Also, another radially local drift kinetic equation is presented, from which the positive definiteness of entropy production due to neoclassical transport and Onsager symmetry of neoclassical transport coefficients are derived while it sacrifices the ambipolarity condition for neoclassical particle fluxes in axisymmetric and quasi-symmetric systems.

  14. Quasi-chemical approximation for polyatomic mixtures

    CERN Document Server

    Dávila, M V; Matoz-Fernandez, D A; Ramirez-Pastor, A J

    2016-01-01

    The statistical thermodynamics of binary mixtures of polyatomic species was developed on a generalization in the spirit of the lattice-gas model and the quasi-chemical approximation (QCA). The new theoretical framework is obtained by combining: (i) the exact analytical expression for the partition function of non-interacting mixtures of linear $k$-mers and $l$-mers (species occupying $k$ sites and $l$ sites, respectively) adsorbed in one dimension, and its extension to higher dimensions; and (ii) a generalization of the classical QCA for multicomponent adsorbates and multisite-occupancy adsorption. The process is analyzed through the partial adsorption isotherms corresponding to both species of the mixture. Comparisons with analytical data from Bragg-Williams approximation (BWA) and Monte Carlo simulations are performed in order to test the validity of the theoretical model. Even though a good fitting is obtained from BWA, it is found that QCA provides a more accurate description of the phenomenon of adsorpti...

  15. Approximation in quantale-enriched categories

    CERN Document Server

    Hofmann, Dirk

    2010-01-01

    Our work is a fundamental study of the notion of approximation in V-categories and in (U,V)-categories, for a quantale V and the ultrafilter monad U. We introduce auxiliary, approximating and Scott-continuous distributors, the way-below distributor, and continuity of V- and (U,V)-categories. We fully characterize continuous V-categories (resp. (U,V)-categories) among all cocomplete V-categories (resp. (U,V)-categories) in the same ways as continuous domains are characterized among all dcpos. By varying the choice of the quantale V and the notion of ideals, and by further allowing the ultrafilter monad to act on the quantale, we obtain a flexible theory of continuity that applies to partial orders and to metric and topological spaces. We demonstrate on examples that our theory unifies some major approaches to quantitative domain theory.

  16. Simple Lie groups without the approximation property

    DEFF Research Database (Denmark)

    Haagerup, Uffe; de Laat, Tim

    2013-01-01

    For a locally compact group G, let A(G) denote its Fourier algebra, and let M0A(G) denote the space of completely bounded Fourier multipliers on G. The group G is said to have the Approximation Property (AP) if the constant function 1 can be approximated by a net in A(G) in the weak-∗ topology...... on the space M0A(G). Recently, Lafforgue and de la Salle proved that SL(3,R) does not have the AP, implying the first example of an exact discrete group without it, namely, SL(3,Z). In this paper we prove that Sp(2,R) does not have the AP. It follows that all connected simple Lie groups with finite center...

  17. SOME CONVERSE RESULTS ON ONESIDED APPROXIMATION: JUSTIFICATIONS

    Institute of Scientific and Technical Information of China (English)

    Wang Jianli; Zhou Songping

    2003-01-01

    The present paper deals with best onesided approximation rate in Lp spaces ~En (f)Lp of f ∈ C2π. Although it is clear that the estimate ~En(f)Lp≤C ‖f‖ Lp cannot be correct for all f ∈ Lp2π in case p<∞, the question whether ~En (f)Lp ≤Cω (f, n-1 )Lp or ~En(f)Lp ≤CEn(f)Lp holds for f ∈ C2π remains totally untouched.Therefore it forms a basic problem to justify onesided approximation. The present paper will provide an answer to settle down the basis.

  18. Rough Sets in Approximate Solution Space

    Institute of Scientific and Technical Information of China (English)

    Hui Sun; Wei Tian; Qing Liu

    2006-01-01

    As a new mathematical theory, Rough sets have been applied to processing imprecise, uncertain and in complete data. It has been fruitful in finite and non-empty set. Rough sets, however, are only served as the theoretic tool to discretize the real function. As far as the real function research is concerned, the research to define rough sets in the real function is infrequent. In this paper, we exploit a new method to extend the rough set in normed linear space, in which we establish a rough set,put forward an upper and lower approximation definition, and make a preliminary research on the property of the rough set. A new tool is provided to study the approximation solutions of differential equation and functional variation in normed linear space. This research is significant in that it extends the application of rough sets to a new field.

  19. Approximate Solutions in Planted 3-SAT

    Science.gov (United States)

    Hsu, Benjamin; Laumann, Christopher; Moessner, Roderich; Sondhi, Shivaji

    2013-03-01

    In many computational settings, there exists many instances where finding a solution requires a computing time that grows exponentially in the number of variables. Concrete examples occur in combinatorial optimization problems and cryptography in computer science or glassy systems in physics. However, while exact solutions are often known to require exponential time, a related and important question is the running time required to find approximate solutions. Treating this problem as a problem in statistical physics at finite temperature, we examine the computational running time in finding approximate solutions in 3-satisfiability for randomly generated 3-SAT instances which are guaranteed to have a solution. Analytic predictions are corroborated by numerical evidence using stochastic local search algorithms. A first order transition is found in the running time of these algorithms.

  20. Some approximation concepts for structural synthesis

    Science.gov (United States)

    Schmit, L. A., Jr.; Farshi, B.

    1974-01-01

    An efficient automated minimum weight design procedure is presented which is applicable to sizing structural systems that can be idealized by truss, shear panel, and constant strain triangles. Static stress and displacement constraints under alternative loading conditions are considered. The optimization algorithm is an adaptation of the method of inscribed hyperspheres and high efficiency is achieved by using several approximation concepts including temporary deletion of noncritical constraints, design variable linking, and Taylor series expansions for response variables in terms of design variables. Optimum designs for several planar and space truss examples problems are presented. The results reported support the contention that the innovative use of approximation concepts in structural synthesis can produce significant improvements in efficiency.

  1. Approximate Lesion Localization in Dermoscopy Images

    CERN Document Server

    Celebi, M Emre; Schaefer, Gerald; Stoecker, William V; 10.1111/j.1600-0846.2009.00357.x

    2010-01-01

    Background: Dermoscopy is one of the major imaging modalities used in the diagnosis of melanoma and other pigmented skin lesions. Due to the difficulty and subjectivity of human interpretation, automated analysis of dermoscopy images has become an important research area. Border detection is often the first step in this analysis. Methods: In this article, we present an approximate lesion localization method that serves as a preprocessing step for detecting borders in dermoscopy images. In this method, first the black frame around the image is removed using an iterative algorithm. The approximate location of the lesion is then determined using an ensemble of thresholding algorithms. Results: The method is tested on a set of 428 dermoscopy images. The localization error is quantified by a metric that uses dermatologist determined borders as the ground truth. Conclusion: The results demonstrate that the method presented here achieves both fast and accurate localization of lesions in dermoscopy images.

  2. Approximate locality for quantum systems on graphs.

    Science.gov (United States)

    Osborne, Tobias J

    2008-10-01

    In this Letter we make progress on a long-standing open problem of Aaronson and Ambainis [Theory Comput. 1, 47 (2005)]: we show that if U is a sparse unitary operator with a gap Delta in its spectrum, then there exists an approximate logarithm H of U which is also sparse. The sparsity pattern of H gets more dense as 1/Delta increases. This result can be interpreted as a way to convert between local continuous-time and local discrete-time quantum processes. As an example we show that the discrete-time coined quantum walk can be realized stroboscopically from an approximately local continuous-time quantum walk. PMID:18851512

  3. An Origami Approximation to the Cosmic Web

    CERN Document Server

    Neyrinck, Mark C

    2014-01-01

    The powerful Lagrangian view of structure formation was essentially introduced to cosmology by Zel'dovich. In the current cosmological paradigm, a dark-matter-sheet 3D manifold, inhabiting 6D position-velocity phase space, was flat (with vanishing velocity) at the big bang. Afterward, gravity stretched and bunched the sheet together in different places, forming a cosmic web when projected to the position coordinates. Here, I explain some properties of an origami approximation, in which the sheet does not stretch or contract (an assumption that is false in general), but is allowed to fold. Even without stretching, the sheet can form an idealized cosmic web, with convex polyhedral voids separated by straight walls and filaments, joined by convex polyhedral nodes. The nodes form in 'polygonal' or 'polyhedral' collapse, somewhat like spherical/ellipsoidal collapse, except incorporating simultaneous filament and wall formation. The origami approximation allows phase-space geometries of nodes, filaments, and walls ...

  4. Approximations in the PE-method

    DEFF Research Database (Denmark)

    Arranz, Marta Galindo

    Two differenct sources of errors may occur in the implementation of the PE methods; a phase error introduced in the approximation of a pseudo-differential operator and an amplitude error generated from the starting field. First, the inherent phase errors introduced in the solution are analyzed for...... a case where the normal mode solution to the wave equation is valid, when the sound is propagated in a downward refracting atmosphere. The angular limitations for the different parabolic approximations are deduced, and calculations showing shifts in the starter as the second source of error is...... investigated. Numerical and analytical starters are compared for source locations close to the ground. The spectral properties of several starters are presented....

  5. Traveltime approximations for inhomogeneous HTI media

    KAUST Repository

    Alkhalifah, Tariq Ali

    2011-01-01

    Traveltimes information is convenient for parameter estimation especially if the medium is described by an anisotropic set of parameters. This is especially true if we could relate traveltimes analytically to these medium parameters, which is generally hard to do in inhomogeneous media. As a result, I develop traveltimes approximations for horizontaly transversely isotropic (HTI) media as simplified and even linear functions of the anisotropic parameters. This is accomplished by perturbing the solution of the HTI eikonal equation with respect to η and the azimuthal symmetry direction (usually used to describe the fracture direction) from a generally inhomogeneous elliptically anisotropic background medium. The resulting approximations can provide accurate analytical description of the traveltime in a homogenous background compared to other published moveout equations out there. These equations will allow us to readily extend the inhomogenous background elliptical anisotropic model to an HTI with a variable, but smoothly varying, η and horizontal symmetry direction values. © 2011 Society of Exploration Geophysicists.

  6. Improved Approximations for Some Polymer Extension Models

    CERN Document Server

    Petrosyan, Rafayel

    2016-01-01

    We propose approximations for force-extension dependencies for the freely jointed chain (FJC) and worm-like chain (WLC) models as well as for extension-force dependence for the WLC model. Proposed expressions show less than 1% relative error in the useful range of the corresponding variables. These results can be applied for fitting force-extension curves obtained in molecular force spectroscopy experiments. Particularly they can be useful for cases where one has geometries of springs in series and/or in parallel where particular combination of expressions should be used for fitting the data. All approximations have been obtained following the same procedure of determining the asymptotes and then reducing the relative error of that expression by adding an appropriate term obtained from fitting its absolute error.

  7. Nonlinear analysis approximation theory, optimization and applications

    CERN Document Server

    2014-01-01

    Many of our daily-life problems can be written in the form of an optimization problem. Therefore, solution methods are needed to solve such problems. Due to the complexity of the problems, it is not always easy to find the exact solution. However, approximate solutions can be found. The theory of the best approximation is applicable in a variety of problems arising in nonlinear functional analysis and optimization. This book highlights interesting aspects of nonlinear analysis and optimization together with many applications in the areas of physical and social sciences including engineering. It is immensely helpful for young graduates and researchers who are pursuing research in this field, as it provides abundant research resources for researchers and post-doctoral fellows. This will be a valuable addition to the library of anyone who works in the field of applied mathematics, economics and engineering.

  8. Randomized Urn Models revisited using Stochastic Approximation

    CERN Document Server

    Laruelle, Sophie

    2011-01-01

    This paper presents the link between stochastic approximation and clinical trials based on randomized urn models investiagted in Bai and Hu (2005). We reformulate the dynamics of both the urn composition and the assigned treatments as standard stochastic approximation (SA) algorithms with remainder. Then, we derive the a.s. convergence and the asymptotic normality (CLT) of the normalized procedure under less stringent assumptions by calling upon the ODE and SDE methods. As a second step, we investigate a more involved family of models, known as multi-arm clinical trials, where the urn updating depends on the past performances of the treatments. By increasing the dimension of the state vector, our SA approach provides this time a new asymptotic normality result.

  9. Seismic modeling using the frozen Gaussian approximation

    CERN Document Server

    Yang, Xu; Fomel, Sergey

    2013-01-01

    We adopt the frozen Gaussian approximation (FGA) for modeling seismic waves. The method belongs to the category of ray-based beam methods. It decomposes seismic wavefield into a set of Gaussian functions and propagates these Gaussian functions along appropriate ray paths. As opposed to the classic Gaussian-beam method, FGA keeps the Gaussians frozen (at a fixed width) during the propagation process and adjusts their amplitudes to produce an accurate approximation after summation. We perform the initial decomposition of seismic data using a fast version of the Fourier-Bros-Iagolnitzer (FBI) transform and propagate the frozen Gaussian beams numerically using ray tracing. A test using a smoothed Marmousi model confirms the validity of FGA for accurate modeling of seismic wavefields.

  10. Approximate gauge symemtry of composite vector bosons

    Energy Technology Data Exchange (ETDEWEB)

    Suzuki, Mahiko

    2010-06-01

    It can be shown in a solvable field theory model that the couplings of the composite vector mesons made of a fermion pair approach the gauge couplings in the limit of strong binding. Although this phenomenon may appear accidental and special to the vector bosons made of a fermion pair, we extend it to the case of bosons being constituents and find that the same phenomenon occurs in more an intriguing way. The functional formalism not only facilitates computation but also provides us with a better insight into the generating mechanism of approximate gauge symmetry, in particular, how the strong binding and global current conservation conspire to generate such an approximate symmetry. Remarks are made on its possible relevance or irrelevance to electroweak and higher symmetries.

  11. Graph Approximation and Clustering on a Budget

    OpenAIRE

    Fetaya, Ethan; Shamir, Ohad; Ullman, Shimon

    2014-01-01

    We consider the problem of learning from a similarity matrix (such as spectral clustering and lowd imensional embedding), when computing pairwise similarities are costly, and only a limited number of entries can be observed. We provide a theoretical analysis using standard notions of graph approximation, significantly generalizing previous results (which focused on spectral clustering with two clusters). We also propose a new algorithmic approach based on adaptive sampling, which experimental...

  12. Neural Network Learning as Approximate Optimization

    Czech Academy of Sciences Publication Activity Database

    Kůrková, Věra; Sanguineti, M.

    Wien : SpringerVerlag, 2003 - (Pearson, D.; Steele, N.; Albrecht, R.), s. 53-57 ISBN 3-211-00743-1. [ICANNGA'2003 /6./. Roanne (FR), 23.04.2003-25.04.2003] R&D Projects: GA ČR GA201/02/0428 Grant ostatní: IT-CZ Area MC6(XX) Project 22 Institutional research plan: AV0Z1030915 Keywords : neural network s * learning from data * approximate optimization Subject RIV: BA - General Mathematics

  13. Approximating viability kernels with support vector machines

    OpenAIRE

    Deffuant, G.; Chapel, L.; Martin, S.

    2007-01-01

    We propose an algorithm which performs a progressive approximation of a viability kernel, iteratively using a classification method. We establish the mathematical conditions that the classification method should fulfill to guarantee the convergence to the actual viability kernel. We study more particularly the use of support vector machines (SVMs) as classification techniques. We show that they make possible to use gradient optimisation techniques to find a viable control at each time step, a...

  14. Space-Time Approximation with Sparse Grids

    Energy Technology Data Exchange (ETDEWEB)

    Griebel, M; Oeltz, D; Vassilevski, P S

    2005-04-14

    In this article we introduce approximation spaces for parabolic problems which are based on the tensor product construction of a multiscale basis in space and a multiscale basis in time. Proper truncation then leads to so-called space-time sparse grid spaces. For a uniform discretization of the spatial space of dimension d with O(N{sup d}) degrees of freedom, these spaces involve for d > 1 also only O(N{sup d}) degrees of freedom for the discretization of the whole space-time problem. But they provide the same approximation rate as classical space-time Finite Element spaces which need O(N{sup d+1}) degrees of freedoms. This makes these approximation spaces well suited for conventional parabolic and for time-dependent optimization problems. We analyze the approximation properties and the dimension of these sparse grid space-time spaces for general stable multiscale bases. We then restrict ourselves to an interpolatory multiscale basis, i.e. a hierarchical basis. Here, to be able to handle also complicated spatial domains {Omega}, we construct the hierarchical basis from a given spatial Finite Element basis as follows: First we determine coarse grid points recursively over the levels by the coarsening step of the algebraic multigrid method. Then, we derive interpolatory prolongation operators between the respective coarse and fine grid points by a least squares approach. This way we obtain an algebraic hierarchical basis for the spatial domain which we then use in our space-time sparse grid approach. We give numerical results on the convergence rate of the interpolation error of these spaces for various space-time problems with two spatial dimensions. Also implementational issues, data structures and questions of adaptivity are addressed to some extent.

  15. Dual Control for Approximate Bayesian Reinforcement Learning

    OpenAIRE

    Klenske, Edgar D.; Hennig, Philipp

    2015-01-01

    Control of non-episodic, finite-horizon dynamical systems with uncertain dynamics poses a tough and elementary case of the exploration-exploitation trade-off. Bayesian reinforcement learning, reasoning about the effect of actions and future observations, offers a principled solution, but is intractable. We review, then extend an old approximate approach from control theory---where the problem is known as dual control---in the context of modern regression methods, specifically generalized line...

  16. Compositionality of Approximate Bisimulation for Probabilistic Systems

    OpenAIRE

    Daniel Gebler; Simone Tini

    2013-01-01

    Probabilistic transition system specifications using the rule format ntmuft-ntmuxt provide structural operational semantics for Segala-type systems and guarantee that probabilistic bisimilarity is a congruence. Probabilistic bisimilarity is for many applications too sensitive to the exact probabilities of transitions. Approximate bisimulation provides a robust semantics that is stable with respect to implementation and measurement errors of probabilistic behavior. We provide a general method ...

  17. Relativistic point interactions: Approximation by smooth potentials

    Science.gov (United States)

    Hughes, Rhonda J.

    1997-06-01

    We show that the four-parameter family of one-dimensional relativistic point interactions studied by Benvegnu and Dąbrowski may be approximated in the strong resolvent sense by smooth, local, short-range perturbations of the Dirac Hamiltonian. In addition, we prove that the nonrelativistic limits correspond to the Schrödinger point interactions studied extensively by the author and Paul Chernoff.

  18. Dynamic Approximate Vertex Cover and Maximum Matching

    OpenAIRE

    Onak, Krzysztof; Rubinfeld, Ronitt

    2010-01-01

    We consider the problem of maintaining a large matching or a small vertex cover in a dynamically changing graph. Each update to the graph is either an edge deletion or an edge insertion. We give the first randomized data structure that simultaneously achieves a constant approximation factor and handles a sequence of k updates in k. polylog(n) time. Previous data structures require a polynomial amount of computation per update. The starting point of our construction is a distributed algorit...

  19. Approximate Bayesian inference for complex ecosystems

    OpenAIRE

    Michael P H Stumpf

    2014-01-01

    Mathematical models have been central to ecology for nearly a century. Simple models of population dynamics have allowed us to understand fundamental aspects underlying the dynamics and stability of ecological systems. What has remained a challenge, however, is to meaningfully interpret experimental or observational data in light of mathematical models. Here, we review recent developments, notably in the growing field of approximate Bayesian computation (ABC), that allow us to calibrate mathe...

  20. Mean-field approximation minimizes relative entropy

    International Nuclear Information System (INIS)

    The authors derive the mean-field approximation from the information-theoretic principle of minimum relative entropy instead of by minimizing Peierls's inequality for the Weiss free energy of statistical physics theory. They show that information theory leads to the statistical mechanics procedure. As an example, they consider a problem in binary image restoration. They find that mean-field annealing compares favorably with the stochastic approach

  1. Approximation methods for stochastic petri nets

    Science.gov (United States)

    Jungnitz, Hauke Joerg

    1992-01-01

    Stochastic Marked Graphs are a concurrent decision free formalism provided with a powerful synchronization mechanism generalizing conventional Fork Join Queueing Networks. In some particular cases the analysis of the throughput can be done analytically. Otherwise the analysis suffers from the classical state explosion problem. Embedded in the divide and conquer paradigm, approximation techniques are introduced for the analysis of stochastic marked graphs and Macroplace/Macrotransition-nets (MPMT-nets), a new subclass introduced herein. MPMT-nets are a subclass of Petri nets that allow limited choice, concurrency and sharing of resources. The modeling power of MPMT is much larger than that of marked graphs, e.g., MPMT-nets can model manufacturing flow lines with unreliable machines and dataflow graphs where choice and synchronization occur. The basic idea leads to the notion of a cut to split the original net system into two subnets. The cuts lead to two aggregated net systems where one of the subnets is reduced to a single transition. A further reduction leads to a basic skeleton. The generalization of the idea leads to multiple cuts, where single cuts can be applied recursively leading to a hierarchical decomposition. Based on the decomposition, a response time approximation technique for the performance analysis is introduced. Also, delay equivalence, which has previously been introduced in the context of marked graphs by Woodside et al., Marie's method and flow equivalent aggregation are applied to the aggregated net systems. The experimental results show that response time approximation converges quickly and shows reasonable accuracy in most cases. The convergence of Marie's method and flow equivalent aggregation are applied to the aggregated net systems. The experimental results show that response time approximation converges quickly and shows reasonable accuracy in most cases. The convergence of Marie's is slower, but the accuracy is generally better. Delay

  2. On the diagonal approximation of full matrices

    OpenAIRE

    Lioen, W.M.

    1996-01-01

    In this paper the construction of diagonal matrices, in some sense approximating the inverse of a given square matrix, is described. The matrices are constructed using the well-known computer algebra system Maple. The techniques we show are applicable to square matrices in general. Results are given for use in Parallel diagonal-implicit Runge-Kutta (PDIRK) methods. For an s-stage Radau IIA corrector we conjecture $s!$ possibilities for the diagonal matrices.

  3. Bivariate Interpolation by Splines and Approximation Order

    OpenAIRE

    Nürnberger, Günther

    1996-01-01

    We construct Hermite interpolation sets for bivariate spline spaces of arbitrary degree and smoothness one on non-rectangular domains with uniform type triangulations. This is done by applying a general method for constructing Lagrange interpolation sets for bivariate spline spaecs of arbitrary degree and smoothness. It is shown that Hermite interpolation yields (nearly) optimal approximation order. Applications to data fitting problems and numerical examples are given.

  4. Relativistic impulse approximation for nuclear inelastic scattering

    International Nuclear Information System (INIS)

    The Relativistic Impulse Approximation (RIA) for proton-nucleus elastic and inelastic scattering is contrasted with its non-relativistic counterpart (the NRIA). Differences between the two approaches are examined with special emphasis on the nuclear convection current and its generalizations which may show signatures of strong relativistic nuclear potentials. A simple extension of the RIA to meson-nucleus scattering based on the linear, spin-zero Duffin-Kemmer wave equation is considered

  5. Broadband Approximations for Doubly Curved Reflector Antenna

    OpenAIRE

    V. Schejbal; J. Pidanic

    2010-01-01

    The broadband approximations for shaped-beam doubly curved reflector antennas with primary feed (rectangular horn) producing uniform amplitude and phase aperture distribution are derived and analyzed. They are very valuable for electromagnetic compatibility analyses both from electromagnetic interference and susceptibility point of view, because specialized more accurate methods such as physical optics are only used by antenna designers. To allow quick EMC analyses, typical values, beamwidth ...

  6. Approximate Inverse Preconditioners with Adaptive Dropping

    Czech Academy of Sciences Publication Activity Database

    Kopal, J.; Rozložník, Miroslav; Tůma, Miroslav

    2015-01-01

    Roč. 84, June (2015), s. 13-20. ISSN 0965-9978 R&D Projects: GA ČR(CZ) GAP108/11/0853; GA ČR GA13-06684S Institutional support: RVO:67985807 Keywords : approximate inverse * Gram-Schmidt orthogonalization * incomplete decomposition * preconditioned conjugate gradient method * algebraic preconditioning * pivoting Subject RIV: BA - General Mathematics Impact factor: 1.402, year: 2014

  7. Solving Math Problems Approximately: A Developmental Perspective

    Science.gov (United States)

    Ganor-Stern, Dana

    2016-01-01

    Although solving arithmetic problems approximately is an important skill in everyday life, little is known about the development of this skill. Past research has shown that when children are asked to solve multi-digit multiplication problems approximately, they provide estimates that are often very far from the exact answer. This is unfortunate as computation estimation is needed in many circumstances in daily life. The present study examined 4th graders, 6th graders and adults’ ability to estimate the results of arithmetic problems relative to a reference number. A developmental pattern was observed in accuracy, speed and strategy use. With age there was a general increase in speed, and an increase in accuracy mainly for trials in which the reference number was close to the exact answer. The children tended to use the sense of magnitude strategy, which does not involve any calculation but relies mainly on an intuitive coarse sense of magnitude, while the adults used the approximated calculation strategy which involves rounding and multiplication procedures, and relies to a greater extent on calculation skills and working memory resources. Importantly, the children were less accurate than the adults, but were well above chance level. In all age groups performance was enhanced when the reference number was smaller (vs. larger) than the exact answer and when it was far (vs. close) from it, suggesting the involvement of an approximate number system. The results suggest the existence of an intuitive sense of magnitude for the results of arithmetic problems that might help children and even adults with difficulties in math. The present findings are discussed in the context of past research reporting poor estimation skills among children, and the conditions that might allow using children estimation skills in an effective manner. PMID:27171224

  8. An approximate method for classical scattering problems

    International Nuclear Information System (INIS)

    An approximate method of calculating scattering cross sections is presented. Newton's second law and the conservation of energy are used to relate the scattering angle to the impulse delivered to the projectile by the scatterer. In order to calculate the impulse, it is necessary to know the time dependence of the trajectory. We assume that the projectile travels the two asymptotes to the actual trajectory with constant velocity

  9. Gaussian Approximation Potentials: a brief tutorial introduction

    OpenAIRE

    Bart?k, Albert P.; Cs?nyi, G?bor

    2015-01-01

    We present a swift walk-through of our recent work that uses machine learning to t interatomic potentials based on quantum mechanical data. We describe our Gaussian Approximation Potentials (GAP) framework, discuss a variety of descriptors, how to train the model on total energies and derivatives and the simultaneous use of multiple models of di erent complexity. We also show a small example using QUIP, the software sandbox implementation of GAP that is available for non-comme...

  10. Post-Newtonian Approximation for Spinning Particles

    OpenAIRE

    Cho, Hing Tong

    1997-01-01

    Using an energy-momentum tensor for spinning particles due to Dixon and Bailey-Israel, we develop the post-Newtonian approximation for N spinning particles in a self-contained manner. The equations of motion are derived directly from this energy-momentum tensor. Following the formalism of Epstein- Wagoner, we also obtain the waveform and the luminosity of the gravitational wave generated by these particles.

  11. Approximation of Marginal Abatement Cost Curve

    OpenAIRE

    Olga Kiuila; Rutherford, Thomas F.

    2011-01-01

    Top-down models usually include piecewise-smooth functions to describe marginal cost curves, while bottom-up models describe those curves with a step function. When a bottom-up cost curve is available, we can explicitly represent this curve with a top-down model in order to replicate its shape instead of arbitrary assumptions. We propose methods to approximate a piecewise function from a step function using constant elasticity of substitution technologies. Specifically, we consider a pollutio...

  12. Single Image Super Resolution via Manifold Approximation

    OpenAIRE

    Dang, Chinh; Radha, Hayder

    2014-01-01

    Image super-resolution remains an important research topic to overcome the limitations of physical acquisition systems, and to support the development of high resolution displays. Previous example-based super-resolution approaches mainly focus on analyzing the co-occurrence properties of low resolution and high-resolution patches. Recently, we proposed a novel single image super-resolution approach based on linear manifold approximation of the high-resolution image-patch space [1]. The image ...

  13. Fast approximate convex decomposition using relative concavity

    KAUST Repository

    Ghosh, Mukulika

    2013-02-01

    Approximate convex decomposition (ACD) is a technique that partitions an input object into approximately convex components. Decomposition into approximately convex pieces is both more efficient to compute than exact convex decomposition and can also generate a more manageable number of components. It can be used as a basis of divide-and-conquer algorithms for applications such as collision detection, skeleton extraction and mesh generation. In this paper, we propose a new method called Fast Approximate Convex Decomposition (FACD) that improves the quality of the decomposition and reduces the cost of computing it for both 2D and 3D models. In particular, we propose a new strategy for evaluating potential cuts that aims to reduce the relative concavity, rather than absolute concavity. As shown in our results, this leads to more natural and smaller decompositions that include components for small but important features such as toes or fingers while not decomposing larger components, such as the torso, that may have concavities due to surface texture. Second, instead of decomposing a component into two pieces at each step, as in the original ACD, we propose a new strategy that uses a dynamic programming approach to select a set of n c non-crossing (independent) cuts that can be simultaneously applied to decompose the component into n c+1 components. This reduces the depth of recursion and, together with a more efficient method for computing the concavity measure, leads to significant gains in efficiency. We provide comparative results for 2D and 3D models illustrating the improvements obtained by FACD over ACD and we compare with the segmentation methods in the Princeton Shape Benchmark by Chen et al. (2009) [31]. © 2012 Elsevier Ltd. All rights reserved.

  14. Solving Math Problems Approximately: A Developmental Perspective.

    Directory of Open Access Journals (Sweden)

    Dana Ganor-Stern

    Full Text Available Although solving arithmetic problems approximately is an important skill in everyday life, little is known about the development of this skill. Past research has shown that when children are asked to solve multi-digit multiplication problems approximately, they provide estimates that are often very far from the exact answer. This is unfortunate as computation estimation is needed in many circumstances in daily life. The present study examined 4th graders, 6th graders and adults' ability to estimate the results of arithmetic problems relative to a reference number. A developmental pattern was observed in accuracy, speed and strategy use. With age there was a general increase in speed, and an increase in accuracy mainly for trials in which the reference number was close to the exact answer. The children tended to use the sense of magnitude strategy, which does not involve any calculation but relies mainly on an intuitive coarse sense of magnitude, while the adults used the approximated calculation strategy which involves rounding and multiplication procedures, and relies to a greater extent on calculation skills and working memory resources. Importantly, the children were less accurate than the adults, but were well above chance level. In all age groups performance was enhanced when the reference number was smaller (vs. larger than the exact answer and when it was far (vs. close from it, suggesting the involvement of an approximate number system. The results suggest the existence of an intuitive sense of magnitude for the results of arithmetic problems that might help children and even adults with difficulties in math. The present findings are discussed in the context of past research reporting poor estimation skills among children, and the conditions that might allow using children estimation skills in an effective manner.

  15. Discrete least squares approximation with polynomial vectors

    OpenAIRE

    Van Barel, Marc; Bultheel, Adhemar

    1993-01-01

    We give a solution of a discrete least squares approximation problem in terms of orthogonal polynomial vectors. The degrees of the polynomial elements of these vectors can be different. An algorithm is constructed computing the coefficients of recurrence relations for the orthogonal polynomial vectors. In case the function values are prescribed in points on the real line or on the unit circle variants of the original algorithm can be designed which are an order of magnitude more efficient. Al...

  16. The Complexity of Approximately Counting Stable Matchings

    CERN Document Server

    Chebolu, Prasad; Martin, Russell

    2010-01-01

    We investigate the complexity of approximately counting stable matchings in the $k$-attribute model, where the preference lists are determined by dot products of "preference vectors" with "attribute vectors", or by Euclidean distances between "preference points" and "attribute points". Irving and Leather proved that counting the number of stable matchings in the general case is $#P$-complete. Counting the number of stable matchings is reducible to counting the number of downsets in a (related) partial order and is interreducible, in an approximation-preserving sense, to a class of problems that includes counting the number of independent sets in a bipartite graph ($#BIS$). It is conjectured that no FPRAS exists for this class of problems. We show this approximation-preserving interreducibilty remains even in the restricted $k$-attribute setting when $k \\geq 3$ (dot products) or $k \\geq 2$ (Euclidean distances). Finally, we show it is easy to count the number of stable matchings in the 1-attribute dot-product ...

  17. Cylindrical Helix Spline Approximation of Spatial Curves

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    In this paper, we present a new method for approximating spatial curves with a G1 cylindrical helix spline within a prescribed tolerance. We deduce the general formulation of a cylindrical helix,which has 11 freedoms. This means that it needs 11 restrictions to determine a cylindrical helix. Given a spatial parametric curve segment, including the start point and the end point of this segment, the tangent and the principal normal of the start point, we can always find a cylindrical segment to interpolate the given direction and position vectors. In order to approximate the known parametric curve within the prescribed tolerance, we adopt the trial method step by step. First, we must ensure the helix segment to interpolate the given two end points and match the principal normal and tangent of the start point, and then, we can keep the deviation between the cylindrical helix segment and the known curve segment within the prescribed tolerance everywhere. After the first segment had been formed, we can construct the next segment. Circularly, we can construct the G1 cylindrical helix spline to approximate the whole spatial parametric curve within the prescribed tolerance. Several examples are also given to show the efficiency of this method.

  18. A coastal ocean model with subgrid approximation

    Science.gov (United States)

    Walters, Roy A.

    2016-06-01

    A wide variety of coastal ocean models exist, each having attributes that reflect specific application areas. The model presented here is based on finite element methods with unstructured grids containing triangular and quadrilateral elements. The model optimizes robustness, accuracy, and efficiency by using semi-implicit methods in time in order to remove the most restrictive stability constraints, by using a semi-Lagrangian advection approximation to remove Courant number constraints, and by solving a wave equation at the discrete level for enhanced efficiency. An added feature is the approximation of the effects of subgrid objects. Here, the Reynolds-averaged Navier-Stokes equations and the incompressibility constraint are volume averaged over one or more computational cells. This procedure gives rise to new terms which must be approximated as a closure problem. A study of tidal power generation is presented as an example of this method. A problem that arises is specifying appropriate thrust and power coefficients for the volume averaged velocity when they are usually referenced to free stream velocity. A new contribution here is the evaluation of three approaches to this problem: an iteration procedure and two mapping formulations. All three sets of results for thrust (form drag) and power are in reasonable agreement.

  19. CMB-lensing beyond the Born approximation

    CERN Document Server

    Marozzi, Giovanni; Di Dio, Enea; Durrer, Ruth

    2016-01-01

    We investigate the weak lensing corrections to the cosmic microwave background temperature anisotropies considering effects beyond the Born approximation. To this aim, we use the small deflection angle approximation, to connect the lensed and unlensed power spectra, via expressions for the deflection angles up to third order in the gravitational potential. While the small deflection angle approximation has the drawback to be reliable only for multipoles $\\ell\\lesssim 2500$, it allows us to consistently take into account the non-Gaussian nature of cosmological perturbation theory beyond the linear level. The contribution to the lensed temperature power spectrum coming from the non-Gaussian nature of the deflection angle at higher order is a new effect which has not been taken into account in the literature so far. It turns out to be the leading contribution among the post-Born lensing corrections. On the other hand, the effect is smaller than corrections coming from non-linearities in the matter power spectrum...

  20. Simultaneous perturbation stochastic approximation for tidal models

    KAUST Repository

    Altaf, M.U.

    2011-05-12

    The Dutch continental shelf model (DCSM) is a shallow sea model of entire continental shelf which is used operationally in the Netherlands to forecast the storm surges in the North Sea. The forecasts are necessary to support the decision of the timely closure of the moveable storm surge barriers to protect the land. In this study, an automated model calibration method, simultaneous perturbation stochastic approximation (SPSA) is implemented for tidal calibration of the DCSM. The method uses objective function evaluations to obtain the gradient approximations. The gradient approximation for the central difference method uses only two objective function evaluation independent of the number of parameters being optimized. The calibration parameter in this study is the model bathymetry. A number of calibration experiments is performed. The effectiveness of the algorithm is evaluated in terms of the accuracy of the final results as well as the computational costs required to produce these results. In doing so, comparison is made with a traditional steepest descent method and also with a newly developed proper orthogonal decompositionbased calibration method. The main findings are: (1) The SPSA method gives comparable results to steepest descent method with little computational cost. (2) The SPSA method with little computational cost can be used to estimate large number of parameters.

  1. Development of the relativistic impulse approximation

    International Nuclear Information System (INIS)

    This talk contains three parts. Part I reviews the developments which led to the relativistic impulse approximation for proton-nucleus scattering. In Part II, problems with the impulse approximation in its original form - principally the low energy problem - are discussed and traced to pionic contributions. Use of pseudovector covariants in place of pseudoscalar ones in the NN amplitude provides more satisfactory low energy results, however, the difference between pseudovector and pseudoscalar results is ambiguous in the sense that it is not controlled by NN data. Only with further theoretical input can the ambiguity be removed. Part III of the talk presents a new development of the relativistic impulse approximation which is the result of work done in the past year and a half in collaboration with J.A. Tjon. A complete NN amplitude representation is developed and a complete set of Lorentz invariant amplitudes are calculated based on a one-meson exchange model and appropriate integral equations. A meson theoretical basis for the important pair contributions to proton-nucleus scattering is established by the new developments. 28 references

  2. Impulse approximation versus elementary particle method

    International Nuclear Information System (INIS)

    Calculations are made for radiative muon capture in 3He, both in impulse approximation and with the elementary particle method, and results are compared. It is argued that a diagrammatic method which takes a selected set of Feynman diagrams into account only provides insufficient warrant that effects not included are small. Therefore low-energy theorems are employed, as first given by Adler and Dothan, to determine the amplitude up to and including all terms linear in photon momentum and momentum transfer at the weak vertex. This amplitude is applied to radiative muon capture with the elementary particle method (EPM). The various form factors needed are discussed. It is shown that the results are particularly sensitive to the π-3He-3H coupling constant of which many contradictory determinations have been described in the literature. The classification of the nuclear wave function employed in the impulse approximation (IA) is summarized. The ν-decay of 3H and (radiative muon capture in 3He is treated and numerical results are given. Next, pion photoproduction and radiative pion capture are considered. IA and EPM for radiative muon capture are compared more closely. It is concluded that two-step processes are inherently difficult; the elementary particle method has convergence problems, and unknown parameters are present. In the impulse approximation, which is perhaps conceptually more difficult, the two-step interaction for the nucleon is considered as effectively point-like with small non-local corrections. (Auth.)

  3. New Hardness Results for Diophantine Approximation

    Science.gov (United States)

    Eisenbrand, Friedrich; Rothvoß, Thomas

    We revisit simultaneous Diophantine approximation, a classical problem from the geometry of numbers which has many applications in algorithms and complexity. The input to the decision version of this problem consists of a rational vector α ∈ ℚ n , an error bound ɛ and a denominator bound N ∈ ℕ + . One has to decide whether there exists an integer, called the denominator Q with 1 ≤ Q ≤ N such that the distance of each number Q ·α i to its nearest integer is bounded by ɛ. Lagarias has shown that this problem is NP-complete and optimization versions have been shown to be hard to approximate within a factor n c/ loglogn for some constant c > 0. We strengthen the existing hardness results and show that the optimization problem of finding the smallest denominator Q ∈ ℕ + such that the distances of Q·α i to the nearest integer are bounded by ɛ is hard to approximate within a factor 2 n unless {textrm{P}} = NP.

  4. Approximation and universality of fuzzy Turing machines

    Institute of Scientific and Technical Information of China (English)

    LI YongMing

    2008-01-01

    Fuzzy Turing machines are the formal models of fuzzy algorithms or fuzzy computations.In this paper we give several different formulations of fuzzy Turing machine,which correspond to nondeterministic fuzzy Turing machine using max-★ composition for some t-norm ★ (or NFTM★,for short),nondeterministic fuzzy Turing machine (or NFTM),deterministic fuzzy Turing machine (or DFTM),and multi-tape versions of fuzzy Turing machines.Some distinct results compared to those of ordinary Turing machines are obtained.First,it is shown that NFTM★,NFTM,and DFTM are not necessarily equivalent in the power of recognizing fuzzy languages if the t-norm ★ does not satisfy finite generated condition,but are equivalent in the approximation sense.That is to say,we can approximate an NFTM★ by some NFTM with any given accuracy;the related constructions are also presented.The level characterization of fuzzy recursively enumerable languages and fuzzy recursive languages are exploited by ordinary r.e.languages and recursive languages.Second,we show that universal fuzzy Turing machine exists in the approximated sense.There is a universal fuzzy Turing machine that can simulate any NFTM★ on it with a given accuracy.

  5. Conference on Abstract Spaces and Approximation

    CERN Document Server

    Szökefalvi-Nagy, B; Abstrakte Räume und Approximation; Abstract spaces and approximation

    1969-01-01

    The present conference took place at Oberwolfach, July 18-27, 1968, as a direct follow-up on a meeting on Approximation Theory [1] held there from August 4-10, 1963. The emphasis was on theoretical aspects of approximation, rather than the numerical side. Particular importance was placed on the related fields of functional analysis and operator theory. Thirty-nine papers were presented at the conference and one more was subsequently submitted in writing. All of these are included in these proceedings. In addition there is areport on new and unsolved problems based upon a special problem session and later communications from the partici­ pants. A special role is played by the survey papers also presented in full. They cover a broad range of topics, including invariant subspaces, scattering theory, Wiener-Hopf equations, interpolation theorems, contraction operators, approximation in Banach spaces, etc. The papers have been classified according to subject matter into five chapters, but it needs littl...

  6. Green-Ampt approximations: A comprehensive analysis

    Science.gov (United States)

    Ali, Shakir; Islam, Adlul; Mishra, P. K.; Sikka, Alok K.

    2016-04-01

    Green-Ampt (GA) model and its modifications are widely used for simulating infiltration process. Several explicit approximate solutions to the implicit GA model have been developed with varying degree of accuracy. In this study, performance of nine explicit approximations to the GA model is compared with the implicit GA model using the published data for broad range of soil classes and infiltration time. The explicit GA models considered are Li et al. (1976) (LI), Stone et al. (1994) (ST), Salvucci and Entekhabi (1994) (SE), Parlange et al. (2002) (PA), Barry et al. (2005) (BA), Swamee et al. (2012) (SW), Ali et al. (2013) (AL), Almedeij and Esen (2014) (AE), and Vatankhah (2015) (VA). Six statistical indicators (e.g., percent relative error, maximum absolute percent relative error, average absolute percent relative errors, percent bias, index of agreement, and Nash-Sutcliffe efficiency) and relative computer computation time are used for assessing the model performance. Models are ranked based on the overall performance index (OPI). The BA model is found to be the most accurate followed by the PA and VA models for variety of soil classes and infiltration periods. The AE, SW, SE, and LI model also performed comparatively better. Based on the overall performance index, the explicit models are ranked as BA > PA > VA > LI > AE > SE > SW > ST > AL. Results of this study will be helpful in selection of accurate and simple explicit approximate GA models for solving variety of hydrological problems.

  7. Approximate particle number projection in hot nuclei

    International Nuclear Information System (INIS)

    Heated finite systems like, e.g., hot atomic nuclei have to be described by the canonical partition function. But this is a quite difficult technical problem and, as a rule, the grand canonical partition function is used in the studies. As a result, some shortcomings of the theoretical description appear because of the thermal fluctuations of the number of particles. Moreover, in nuclei with pairing correlations the quantum number fluctuations are introduced by some approximate methods (e.g., by the standard BCS method). The exact particle number projection is very cumbersome and an approximate number projection method for T ≠ 0 basing on the formalism of thermo field dynamics is proposed. The idea of the Lipkin-Nogami method to perform any operator as a series in the number operator powers is used. The system of equations for the coefficients of this expansion is written and the solution of the system in the next approximation after the BCS one is obtained. The method which is of the 'projection after variation' type is applied to a degenerate single j-shell model. 14 refs., 1 tab

  8. Approximate Equalities on Rough Intuitionistic Fuzzy Sets and an Analysis of Approximate Equalities

    Directory of Open Access Journals (Sweden)

    B. K. Tripathy

    2012-03-01

    Full Text Available In order to involve user knowledge in determining equality of sets, which may not be equal in the mathematical sense, three types of approximate (rough equalities were introduced by Novotny and Pawlak ([8, 9, 10]. These notions were generalized by Tripathy, Mitra and Ojha ([13], who introduced the concepts of approximate (rough equivalences of sets. Rough equivalences capture equality of sets at a higher level than rough equalities. More properties of these concepts were established in [14]. Combining the conditions for the two types of approximate equalities, two more approximate equalities were introduced by Tripathy [12] and a comparative analysis of their relative efficiency was provided. In [15], the four types of approximate equalities were extended by considering rough fuzzy sets instead of only rough sets. In fact the concepts of leveled approximate equalities were introduced and properties were studied. In this paper we proceed further by introducing and studying the approximate equalities based on rough intuitionistic fuzzy sets instead of rough fuzzy sets. That is we introduce the concepts of approximate (rough equalities of intuitionistic fuzzy sets and study their properties. We provide some real life examples to show the applications of rough equalities of fuzzy sets and rough equalities of intuitionistic fuzzy sets.

  9. Approximate number and approximate time discrimination each correlate with school math abilities in young children.

    Science.gov (United States)

    Odic, Darko; Lisboa, Juan Valle; Eisinger, Robert; Olivera, Magdalena Gonzalez; Maiche, Alejandro; Halberda, Justin

    2016-01-01

    What is the relationship between our intuitive sense of number (e.g., when estimating how many marbles are in a jar), and our intuitive sense of other quantities, including time (e.g., when estimating how long it has been since we last ate breakfast)? Recent work in cognitive, developmental, comparative psychology, and computational neuroscience has suggested that our representations of approximate number, time, and spatial extent are fundamentally linked and constitute a "generalized magnitude system". But, the shared behavioral and neural signatures between number, time, and space may alternatively be due to similar encoding and decision-making processes, rather than due to shared domain-general representations. In this study, we investigate the relationship between approximate number and time in a large sample of 6-8 year-old children in Uruguay by examining how individual differences in the precision of number and time estimation correlate with school mathematics performance. Over four testing days, each child completed an approximate number discrimination task, an approximate time discrimination task, a digit span task, and a large battery of symbolic math tests. We replicate previous reports showing that symbolic math abilities correlate with approximate number precision and extend those findings by showing that math abilities also correlate with approximate time precision. But, contrary to approximate number and time sharing common representations, we find that each of these dimensions uniquely correlates with formal math: approximate number correlates more strongly with formal math compared to time and continues to correlate with math even when precision in time and individual differences in working memory are controlled for. These results suggest that there are important differences in the mental representations of approximate number and approximate time and further clarify the relationship between quantity representations and mathematics. PMID:26587963

  10. The influence of zero-point vibrations on multipole moments of rare earth nuclei

    International Nuclear Information System (INIS)

    The influence of the zero-point quadrupole-hexadecapole vibrations on multipole moments and mean square radii for rare earth nuclei was investigated. The Born-Oppenheimer approximation was used to separate collective and intrinsic motion. The macroscopic-microscopic method in the potential energy part and cranking model in the kinetic energy part was used to construct the collective Hamiltonian. The intrinsic motion was described in terms of Nilsson single-particle potential and BCS theory. Systematic improvement to static calculations was achieved. (orig.)

  11. Nonlocal calculation for nonstrange dibaryons and tribaryons

    International Nuclear Information System (INIS)

    We study the possible existence of nonstrange dibaryons and tribaryons by solving the bound-state problem of the two- and three-body systems composed of nucleons and deltas. The two-body systems are NN, NΔ, and ΔΔ, while the three-body systems are NNN, NNΔ, NΔΔ, and ΔΔΔ. We use as input the nonlocal NN, NΔ, and ΔΔ potentials derived from the chiral quark cluster model by means of the resonating group method. We compare with previous results obtained from the local version based on the Born-Oppenheimer approximation

  12. Vibrationally coherent crossing and coupling of electronic states during internal conversion in β-carotene.

    Science.gov (United States)

    Liebel, M; Schnedermann, C; Kukura, P

    2014-05-16

    Coupling of nuclear and electronic degrees of freedom mediates energy flow in molecules after optical excitation. The associated coherent dynamics in polyatomic systems, however, remain experimentally unexplored. Here, we combined transient absorption spectroscopy with electronic population control to reveal nuclear wave packet dynamics during the S2 → S1 internal conversion in β-carotene. We show that passage through a conical intersection is vibrationally coherent and thereby provides direct feedback on the role of different vibrational coordinates in the breakdown of the Born-Oppenheimer approximation. PMID:24877970

  13. Potential energy for quarks

    International Nuclear Information System (INIS)

    It is argued on theoretical and phenomenological grounds that confinement of quarks is intrinsically a many-body interaction. The Born-Oppenheimer approximation to the bag model is shown to give rise to a static potential energy that consists of a sum of two-body Coulomb terms and a many-body confining term. Following the success of this potential in heavy Q anti Q systems it is being applied to Q2 anti Q2. Preliminary calculations suggest that dimeson bound states with exotic flavor, such as bb anti s anti s, exist. 13 refs., 5 figs

  14. The role of meson dynamics in nuclear matter saturation

    International Nuclear Information System (INIS)

    The problem of the saturation of nuclea matter in the non-relativistic limit of the model proposed by J.D. Walecka is studied. In the original context nuclear matter saturation is obtained as a direct consequence of relativistic effects and both scalar and vector mesons are treated statically. In the present work we investigate the effect of the meson dynamics for the saturation using a Born-Oppenheimer approximation for the ground state. An upper limit for the saturation curve of nuclear matter and are able to decide now essential is the relativistic treatment of the nucleons for this problem, is obtained. (author)

  15. Electron-lattice interaction in Sm1-xYxS-like systems

    International Nuclear Information System (INIS)

    An Anderson-like Hamiltonian, which describes a cluster of a rare earth (Sm or Y) cation surrounded by six S anions, is used to model the electron-lattice interaction in mixed-valence systems. Coupling between the electronic and phononic variables is introduced, and two different phonon modes are considered: a breathing and an asymmetric one. The first, related to the ionic radius, is treated exactly. The asymmetric mode, which determines the sd-f hybridization, is dealt with in the Born-Oppenheimer approximation. Experimental results are adequately accounted for by this simple model. (orig.)

  16. Vibrationally resolved molecular frame photoelectron angular distributions of diatomic and polyatomic molecules

    International Nuclear Information System (INIS)

    Vibrationally resolved molecular frame photoelectron angular distributions (MFPADs) of fixed-in-space molecules have been evaluated for diatomic and polyatomic molecules. Calculations have been performed by using an extension of the static-exchange density functional theory formerly developed by P. Decleva [1] and coworkers and extended in order to include the nuclear motion in the Born-Oppenheimer approximation. The method proved to be very accurate for diatomic molecules [2, 3, 5], particularly at high energy of the photoelectron. In this work, we present the results obtained for the inner shell photoionization of C2H2, NH3, CH4, CF4, BF3 and SF6.

  17. Ab Initio Molecular Dynamics: A Virtual Laboratory

    OpenAIRE

    Hobbi Mobarhan, Milad

    2014-01-01

    In this thesis, we perform ab initio molecular dynamics (MD) simulations at the Hartree-Fock level, where the forces are computed on-the-fly using the Born-Oppenheimer approximation. The theory behind the Hartree-Fock method is discussed in detail and an implementation of this method based on Gaussian basis functions is explained. We also demonstrate how to calculate the analytic energy derivatives needed for obtaining the forces acting on the nuclei. Hartree-Fock calculations on the ground s...

  18. Time-dependent renormalized-natural-orbital theory applied to laser-driven H$_2^+$

    CERN Document Server

    Hanusch, A; Brics, M; Bauer, D

    2016-01-01

    Recently introduced time-dependent renormalized-natural orbital theory (TDRNOT) is extended towards a multi-component approach in order to describe H$_2^+$ beyond the Born-Oppenheimer approximation. Two kinds of natural orbitals, describing the electronic and the nuclear degrees of freedom are introduced, and the exact equations of motion for them are derived. The theory is benchmarked by comparing numerically exact results of the time-dependent Schr\\"odinger equation for a H$_2^+$ model system with the corresponding TDRNOT predictions. Ground state properties, linear response spectra, fragmentation, and high-order harmonic generation are investigated.

  19. Conical intersections theory, computation and experiment

    CERN Document Server

    Domcke, Wolfgang; Koppel, Horst

    2011-01-01

    The concept of adiabatic electronic potential-energy surfaces, defined by the Born-Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence that the so-called conical intersections of electronic energy surfaces, predicted by von Neumann and Wigner in 1929, are the rule rather than the exception in polyatomic molecules. It is nowadays increasingly recognized that conical intersections play a key mechanistic role in chemical reaction dynamics. This volume provides an up-to-date overview o

  20. The generator coordinate method in nuclear physics

    International Nuclear Information System (INIS)

    The generator coordinate method is introduced as a physical description of a N-body system in a subspace of a reduced number of degrees of freeedom. Special attention is placed on the identification of these special, 'collective' degrees of freedom. It is shown in particular that the method has close links with the Born-Oppenheimer approximation and also that considerations of differential geometry are useful in the theory. A set of applications is discussed and in particular the case of nuclear collisions is considered

  1. Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations.

    Science.gov (United States)

    Wouters, Sebastian; Limacher, Peter A; Van Neck, Dimitri; Ayers, Paul W

    2012-04-01

    We have implemented the sweep algorithm for the variational optimization of SU(2) U(1) (spin and particle number) invariant matrix product states (MPS) for general spin and particle number invariant fermionic Hamiltonians. This class includes non-relativistic quantum chemical systems within the Born-Oppenheimer approximation. High-accuracy ab initio finite field results of the longitudinal static polarizabilities and second hyperpolarizabilities of one-dimensional hydrogen chains are presented. This allows to assess the performance of other quantum chemical methods. For small basis sets, MPS calculations in the saturation regime of the optical response properties can be performed. These results are extrapolated to the thermodynamic limit. PMID:22482543

  2. Effect of nucleon and hadron structure changes in-medium and its impact on observables

    Energy Technology Data Exchange (ETDEWEB)

    K. Saito; K. Tsushima; A.W. Thomas

    2005-07-05

    We study the effect of hadron structure changes in a nuclear medium using the quark-meson coupling (QMC) model. The QMC model is based on a mean field description of non-overlapping nucleon (or baryon) bags bound by the self-consistent exchange of scalar and vector mesons in the isoscalar and isovector channels. The model is extended to investigate the properties of finite nuclei, in which, using the Born-Oppenheimer approximation to describe the interacting quark-meson system, one can derive the effective equation of motion for the nucleon (or baryon), as well as the self-consistent equations for the meson mean fields.

  3. Eliminating spin contamination in auxiliary-field quantum Monte Carlo: realistic potential energy curve of F2

    OpenAIRE

    Purwanto, Wirawan; Al-Saidi, W. A.; Krakauer, Henry; Zhang, Shiwei

    2007-01-01

    The use of an approximate reference state wave function |Phi_r> in electronic many-body methods can break the spin symmetry of Born-Oppenheimer spin-independent Hamiltonians. This can result in significant errors, especially when bonds are stretched or broken. A simple spin-projection method is introduced for auxiliary-field quantum Monte Carlo (AFQMC) calculations, which yields spin-contamination-free results, even with a spin-contaminated |Phi_r>. The method is applied to the difficult F2 m...

  4. The (e,2e) reaction in molecules

    International Nuclear Information System (INIS)

    The aplication of the (e,2e) technique is discussed in the framework of (e,2e) on molecular hydrogen. It is shown that the technique is sufficiently sensitive to distinguish between simple wavefunctions and those containing configuration interactions. By comparing the data on H2 and D2 is shown that the Born-Oppenheimer approximation is confirmed to an accuracy of about 3 per cent. The data is also used to contrast other methods of determining electron momentum distributions in molecules. Data on methane, carbon monoxide and molecular nitrogen is also presented. (author)

  5. First-principles study of phonon effects in x-ray absorption near-edge structure spectroscopy

    Science.gov (United States)

    Nemausat, R.; Brouder, Ch; Gervais, Ch; Cabaret, D.

    2016-05-01

    Usually first-principles x-ray absorption near-edge structure (XANES) calculations are performed in the Born-Oppenheimer approximation assuming a static lattice, whereas the nuclear motion undoubtedly impacts XANES spectra notably at the K pre-edge of light elements in oxides. Here, an efficient method based on density-functional theory to account for quantum thermal fluctuations of nuclei is developed and is successfully applied to the K edge of corundum for temperatures up to 930 K. The zero-point motion influence is estimated. Comparison is made with previous theoretical approaches also developed to account for vibrations in XANES.

  6. Calculation of Elastic Differential Cross Sections for Electron Scattering by Molecular Hydrogen

    Institute of Scientific and Technical Information of China (English)

    解廷献; 周雅君; 潘守甫; 于俊华

    2001-01-01

    Differential cross sections for the elastic scattering of electrons by H2 at 100 eV and 150 eV have been calculated and compared with experiments. We use the momentum space method in which the electron-molecule system has a single centre and the interaction of electron-nuclei is expanded by a multipole expansion. The static exchange calculation is supplemented by a phenomenological polarization potential. Electron-molecule scattering is reduced to an electronic problem by the Born-Oppenheimer approximation, using closure over the vibrational and rotational states.

  7. Photodissociation of the HeH+ molecular ion

    International Nuclear Information System (INIS)

    The photodissociation cross section of the molecular ion HeH+ was calculated within the Born-Oppenheimer approximation for a parallel, a perpendicular and an isotropic orientation of the molecular axis with respect to the field, considering also different initial vibrational and rotational states. The results were compared to recent data from a free-electron laser experiment performed at the FLASH facility by Pedersen et al(2007 Phys. Rev. Lett. 98 223202). Within the experimental uncertainties theoretical and experimental results are compatible with each other.

  8. Time-dependent renormalized-natural-orbital theory applied to laser-driven H2 +

    Science.gov (United States)

    Hanusch, A.; Rapp, J.; Brics, M.; Bauer, D.

    2016-04-01

    Recently introduced time-dependent renormalized-natural-orbital theory (TDRNOT) is extended towards a multicomponent approach in order to describe H2 + beyond the Born-Oppenheimer approximation. Two kinds of natural orbitals, describing the electronic and the nuclear degrees of freedom are introduced, and the exact equations of motion for them are derived. The theory is benchmarked by comparing numerically exact results of the time-dependent Schrödinger equation for an H2 + model system with the corresponding TDRNOT predictions. Ground-state properties, linear-response spectra, fragmentation, and high-order harmonic generation are investigated.

  9. Product-State Approximations to Quantum States

    Science.gov (United States)

    Brandão, Fernando G. S. L.; Harrow, Aram W.

    2016-02-01

    We show that for any many-body quantum state there exists an unentangled quantum state such that most of the two-body reduced density matrices are close to those of the original state. This is a statement about the monogamy of entanglement, which cannot be shared without limit in the same way as classical correlation. Our main application is to Hamiltonians that are sums of two-body terms. For such Hamiltonians we show that there exist product states with energy that is close to the ground-state energy whenever the interaction graph of the Hamiltonian has high degree. This proves the validity of mean-field theory and gives an explicitly bounded approximation error. If we allow states that are entangled within small clusters of systems but product across clusters then good approximations exist when the Hamiltonian satisfies one or more of the following properties: (1) high degree, (2) small expansion, or (3) a ground state where the blocks in the partition have sublinear entanglement. Previously this was known only in the case of small expansion or in the regime where the entanglement was close to zero. Our approximations allow an extensive error in energy, which is the scale considered by the quantum PCP (probabilistically checkable proof) and NLTS (no low-energy trivial-state) conjectures. Thus our results put restrictions on the possible Hamiltonians that could be used for a possible proof of the qPCP or NLTS conjectures. By contrast the classical PCP constructions are often based on constraint graphs with high degree. Likewise we show that the parallel repetition that is possible with classical constraint satisfaction problems cannot also be possible for quantum Hamiltonians, unless qPCP is false. The main technical tool behind our results is a collection of new classical and quantum de Finetti theorems which do not make any symmetry assumptions on the underlying states.

  10. Photoelectron spectroscopy and the dipole approximation

    Energy Technology Data Exchange (ETDEWEB)

    Hemmers, O.; Hansen, D.L.; Wang, H. [Univ. of Nevada, Las Vegas, NV (United States)] [and others

    1997-04-01

    Photoelectron spectroscopy is a powerful technique because it directly probes, via the measurement of photoelectron kinetic energies, orbital and band structure in valence and core levels in a wide variety of samples. The technique becomes even more powerful when it is performed in an angle-resolved mode, where photoelectrons are distinguished not only by their kinetic energy, but by their direction of emission as well. Determining the probability of electron ejection as a function of angle probes the different quantum-mechanical channels available to a photoemission process, because it is sensitive to phase differences among the channels. As a result, angle-resolved photoemission has been used successfully for many years to provide stringent tests of the understanding of basic physical processes underlying gas-phase and solid-state interactions with radiation. One mainstay in the application of angle-resolved photoelectron spectroscopy is the well-known electric-dipole approximation for photon interactions. In this simplification, all higher-order terms, such as those due to electric-quadrupole and magnetic-dipole interactions, are neglected. As the photon energy increases, however, effects beyond the dipole approximation become important. To best determine the range of validity of the dipole approximation, photoemission measurements on a simple atomic system, neon, where extra-atomic effects cannot play a role, were performed at BL 8.0. The measurements show that deviations from {open_quotes}dipole{close_quotes} expectations in angle-resolved valence photoemission are observable for photon energies down to at least 0.25 keV, and are quite significant at energies around 1 keV. From these results, it is clear that non-dipole angular-distribution effects may need to be considered in any application of angle-resolved photoelectron spectroscopy that uses x-ray photons of energies as low as a few hundred eV.

  11. A linear approximation to black hole evaporation

    International Nuclear Information System (INIS)

    An evaporating Schwarzschild black hole is analysed including back reaction in a linear approximation. The analysis assumes a massless scalar field propagating in a spacetime consisting of two Vaidya metrics corresponding respectively to outgoing radiation and an infalling negative energy flux. For times late relative to the collapse but early relative to the lifetime of the hole, the standard rate is reproduced and has the correct time dependence. The event horizon shrinks at the expected rate. These results are independent of the exact location of the boundary between the regions. The magnitude of the quantum fluxes at various radii suggests that most of the pair production occurs far from the horizon

  12. Stackelberg Network Pricing is Hard to Approximate

    CERN Document Server

    Joret, Gwenaël

    2008-01-01

    In the Stackelberg Network Pricing problem, one has to assign tariffs to a certain subset of the arcs of a given transportation network. The aim is to maximize the amount paid by the user of the network, knowing that the user will take a shortest st-path once the tariffs are fixed. Roch, Savard, and Marcotte (Networks, Vol. 46(1), 57-67, 2005) proved that this problem is NP-hard, and gave an O(log m)-approximation algorithm, where m denote the number of arcs to be priced. In this note, we show that the problem is also APX-hard.

  13. Casimir forces beyond the proximity approximation

    CERN Document Server

    Bimonte, G; Jaffe, R L; Kardar, M

    2011-01-01

    The proximity force approximation (PFA) relates the interaction between closely spaced, smoothly curved objects to the force between parallel plates. Precision experiments on Casimir forces necessitate, and spur research on, corrections to the PFA. We use a derivative expansion for gently curved surfaces to derive the leading curvature modifications to the PFA. Our methods apply to any homogeneous and isotropic materials; here we present results for Dirichlet and Neumann boundary conditions and for perfect conductors. A Pad\\'e extrapolation constrained by a multipole expansion at large distance and our improved expansion at short distances, provides an accurate expression for the sphere-plate Casimir force at all separations.

  14. Geometric Rates of Approximation by Neural Networks

    Czech Academy of Sciences Publication Activity Database

    Kůrková, Věra; Sanguineti, M.

    Berlin : Springer, 2008 - (Geffert, V.; Karhumaki, J.; Bertoni, A.; Preneel, P.; Návrat, P.; Bieliková, M.), s. 541-550 ISBN 978-3-540-77565-2. - (Lecture Notes in Computer Science. 4910). [SOFSEM 2008. Conference on Current Trends in Theory and Practice of Computer Science /34./. Nový Smokovec (SK), 19.01.2008-25.01.2008] R&D Projects: GA AV ČR 1ET100300517 Institutional research plan: CEZ:AV0Z10300504 Keywords : rates of variable-basis approximation * complexity of neural networks Subject RIV: IN - Informatics, Computer Science

  15. Partially coherent contrast-transfer-function approximation.

    Science.gov (United States)

    Nesterets, Yakov I; Gureyev, Timur E

    2016-04-01

    The contrast-transfer-function (CTF) approximation, widely used in various phase-contrast imaging techniques, is revisited. CTF validity conditions are extended to a wide class of strongly absorbing and refracting objects, as well as to nonuniform partially coherent incident illumination. Partially coherent free-space propagators, describing amplitude and phase in-line contrast, are introduced and their properties are investigated. The present results are relevant to the design of imaging experiments with partially coherent sources, as well as to the analysis and interpretation of the corresponding images. PMID:27140752

  16. Inaccurate approximation in the modelling of hyperinflations

    OpenAIRE

    Moffatt, Peter G.; Evens SALIES

    2006-01-01

    In time series macroeconometric models, the first difference in the logarithm of a variable is routinely used to represent the rate of change of that variable. It is often overlooked that the assumed approximation is accurate only if the rates of change are small. Models of hyper-inflation are a case in point, since in these models, by definition, changes in price are large. In this letter, Cagan's model is applied to Hungarian hyper-inflation data. It is then demonstrated that use of the app...

  17. Test of the Proximity Force Approximation

    Energy Technology Data Exchange (ETDEWEB)

    Sernelius, Bo E; Roman-Velazquez, C E, E-mail: bos@ifm.liu.s [Department of Physics, Chemistry, and Biology, Linkoping University, SE-58183 Linkoping (Sweden)

    2009-04-01

    We study the geometrical corrections to the simple Proximity Force Approximation (PFA) for the non-retarded Casimir force. We extend traditional PFA in two ways: We take the whole surfaces of the objects facing each other into account, not just the curvatures at the point of closest distance; we take the thickness of the coating of coated objects into account in the formalism. We present analytical and numerical results for a sphere above a substrate, for a spherical shell above a substrate, and for two interacting spheres. We compare the results to those from a multi-polar expansion method, a method based on a more solid foundation.

  18. Test of the Proximity Force Approximation

    International Nuclear Information System (INIS)

    We study the geometrical corrections to the simple Proximity Force Approximation (PFA) for the non-retarded Casimir force. We extend traditional PFA in two ways: We take the whole surfaces of the objects facing each other into account, not just the curvatures at the point of closest distance; we take the thickness of the coating of coated objects into account in the formalism. We present analytical and numerical results for a sphere above a substrate, for a spherical shell above a substrate, and for two interacting spheres. We compare the results to those from a multi-polar expansion method, a method based on a more solid foundation.

  19. On approximation of Markov binomial distributions

    OpenAIRE

    Xia, Aihua; Zhang, Mei

    2009-01-01

    For a Markov chain $\\mathbf{X}=\\{X_i,i=1,2,...,n\\}$ with the state space $\\{0,1\\}$, the random variable $S:=\\sum_{i=1}^nX_i$ is said to follow a Markov binomial distribution. The exact distribution of $S$, denoted $\\mathcal{L}S$, is very computationally intensive for large $n$ (see Gabriel [Biometrika 46 (1959) 454--460] and Bhat and Lal [Adv. in Appl. Probab. 20 (1988) 677--680]) and this paper concerns suitable approximate distributions for $\\mathcal{L}S$ when $\\mathbf{X}$ is stationary. We...

  20. Shape theory categorical methods of approximation

    CERN Document Server

    Cordier, J M

    2008-01-01

    This in-depth treatment uses shape theory as a ""case study"" to illustrate situations common to many areas of mathematics, including the use of archetypal models as a basis for systems of approximations. It offers students a unified and consolidated presentation of extensive research from category theory, shape theory, and the study of topological algebras.A short introduction to geometric shape explains specifics of the construction of the shape category and relates it to an abstract definition of shape theory. Upon returning to the geometric base, the text considers simplical complexes and