Spectroscopic properties of Arx-Zn and Arx-Ag+ (x = 1,2) van der Waals complexes

NASA Astrophysics Data System (ADS)

Oyedepo, Gbenga A.; Peterson, Charles; Schoendorff, George; Wilson, Angela K.

2013-03-01

Potential energy curves have been constructed using coupled cluster with singles, doubles, and perturbative triple excitations (CCSD(T)) in combination with all-electron and pseudopotential-based multiply augmented correlation consistent basis sets [m-aug-cc-pV(n + d)Z; m = singly, doubly, triply, n = D,T,Q,5]. The effect of basis set superposition error on the spectroscopic properties of Ar-Zn, Ar2-Zn, Ar-Ag+, and Ar2-Ag+ van der Waals complexes was examined. The diffuse functions of the doubly and triply augmented basis sets have been constructed using the even-tempered expansion. The a posteriori counterpoise scheme of Boys and Bernardi and its generalized variant by Valiron and Mayer has been utilized to correct for basis set superposition error (BSSE) in the calculated spectroscopic properties for diatomic and triatomic species. It is found that even at the extrapolated complete basis set limit for the energetic properties, the pseudopotential-based calculations still suffer from significant BSSE effects unlike the all-electron basis sets. This indicates that the quality of the approximations used in the design of pseudopotentials could have major impact on a seemingly valence-exclusive effect like BSSE. We confirm the experimentally determined equilibrium internuclear distance (re), binding energy (De), harmonic vibrational frequency (ωe), and C1Π ← X1Σ transition energy for ArZn and also predict the spectroscopic properties for the low-lying excited states of linear Ar2-Zn (X1Σg, 3Πg, 1Πg), Ar-Ag+ (X1Σ, 3Σ, 3Π, 3Δ, 1Σ, 1Π, 1Δ), and Ar2-Ag+ (X1Σg, 3Σg, 3Πg, 3Δg, 1Σg, 1Πg, 1Δg) complexes, using the CCSD(T) and MR-CISD + Q methods, to aid in their experimental characterizations.

Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

1989-01-01

Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F + H2 yields HF + H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces.

Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

1988-01-01

Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F+H2 yields HF+H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces.

Møller-Plesset perturbation energies and distances for HeC(20) extrapolated to the complete basis set limit.

PubMed

Varandas, A J C

2009-02-01

The potential energy surface for the C(20)-He interaction is extrapolated for three representative cuts to the complete basis set limit using second-order Møller-Plesset perturbation calculations with correlation consistent basis sets up to the doubly augmented variety. The results both with and without counterpoise correction show consistency with each other, supporting that extrapolation without such a correction provides a reliable scheme to elude the basis-set-superposition error. Converged attributes are obtained for the C(20)-He interaction, which are used to predict the fullerene dimer ones. Time requirements show that the method can be drastically more economical than the counterpoise procedure and even competitive with Kohn-Sham density functional theory for the title system.

Novel analytical approach for strongly coupled waveguide arrays

NASA Astrophysics Data System (ADS)

Kohli, Niharika; Srivastava, Sangeeta; Sharma, Enakshi K.

2018-02-01

Coupled Mode theory and Variational methods are the most extensively used analytical methods for the study of coupled optical waveguides. In this paper we have discussed a variation of the Ritz Galerkin Variational method (RGVM) wherein the trial field is a superposition of an orthogonal basis set which in turn is generated from superposition of the individual waveguide modal fields using Gram Schmidt Orthogonalization Procedure (GSOP). The conventional coupled mode theory (CCMT), a modified coupled mode theory (MCMT) incorporating interaction terms that are neglected in CCMT, and an RGVM using orthogonal basis set (RG-GSOP) are compared for waveguide arrays of different materials. The exact effective indices values for these planar waveguide arrays are also studied. The different materials have their index-contrasts ranging between the GaAs/ AlGaAs system to Si/SiO2 system. It has been shown that the error in the effective indices values obtained from MCMT and CCMT is higher than RGVM-GSOP especially in the case of higher index-contrast. Therefore, for accurate calculations of the modal characteristics of planar waveguide arrays, even at higher index-contrasts, RGVM-GSOP is the best choice. Moreover, we obtain obviously orthogonal supermode fields and Hermitian matrix from RGVM-GSOP.

On the photonic implementation of universal quantum gates, bell states preparation circuit and quantum LDPC encoders and decoders based on directional couplers and HNLF.

PubMed

Djordjevic, Ivan B

2010-04-12

The Bell states preparation circuit is a basic circuit required in quantum teleportation. We describe how to implement it in all-fiber technology. The basic building blocks for its implementation are directional couplers and highly nonlinear optical fiber (HNLF). Because the quantum information processing is based on delicate superposition states, it is sensitive to quantum errors. In order to enable fault-tolerant quantum computing the use of quantum error correction is unavoidable. We show how to implement in all-fiber technology encoders and decoders for sparse-graph quantum codes, and provide an illustrative example to demonstrate this implementation. We also show that arbitrary set of universal quantum gates can be implemented based on directional couplers and HNLFs.

Computational studies of metal-metal and metal-ligand interactions

NASA Technical Reports Server (NTRS)

Barnes, Leslie A.

1992-01-01

The geometric structure of Cr(CO)6 is optimized at the modified coupled-pair functional (MCPF), single and double excitation coupled-cluster (CCSD) and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), and the force constants for the totally symmetric representation are determined. The geometry of Cr(CO)5 is partially optimized at the MCPF, CCSD and CCSD(T) levels of theory. Comparison with experimental data shows that the CCSD(T) method gives the best results for the structures and force constants, and that remaining errors are probably due to deficiencies in the one-particle basis sets used for CO. A detailed comparison of the properties of free CO is therefore given, at both the MCPF and CCSD/CCSD(T) levels of treatment, using a variety of basis sets. With very large one-particle basis sets, the SSCD(T) method gives excellent results for the bond distance, dipole moment and harmonic frequency of free CO. The total binding energies of Cr(CO)6 and Cr(CO)5 are also determined at the MCPF, CCSD and CCSD(T) levels of theory. The CCSD(T) method gives a much larger total binding energy than either the MCPF or CCSD methods. An analysis of the basis set superposition error (BSSE) at the MCPF level of treatment points out limitations in the one-particle basis used here and in a previous study. Calculations using larger basis sets reduced the BSSE, but the total binding energy of Cr(CO)6 is still significantly smaller than the experimental value, although the first CO bond dissociation energy of Cr(CO)6 is well described. An investigation of 3s3p correlation reveals only a small effect. The remaining discrepancy between the experimental and theoretical total binding energy of Cr(CO)6 is probably due to limitations in the one-particle basis, rather than limitations in the correlation treatment. In particular an additional d function and an f function on each C and O are needed to obtain quantitative results. This is underscored by the fact that even using a very large primitive se (1042 primitive functions contracted to 300 basis functions), the superposition error for the total binding energy of Cr(CO)6 is 22 kcal/mol at the MCPF level of treatment.

The HCO+-H2 van der Waals interaction: Potential energy and scattering

NASA Astrophysics Data System (ADS)

Massó, H.; Wiesenfeld, L.

2014-11-01

We compute the rigid-body, four-dimensional interaction potential between HCO+ and H2. The ab initio energies are obtained at the coupled-cluster single double triple level of theory, corrected for Basis Set Superposition Errors. The ab initio points are fit onto the spherical basis relevant for quantum scattering. We present elastic and rotationally inelastic coupled channels scattering between low lying rotational levels of HCO+ and para-/ortho-H2. Results are compared with similar earlier computations with He or isotropic para-H2 as the projectile. Computations agree with earlier pressure broadening measurements.

The HCO⁺-H₂ van der Waals interaction: potential energy and scattering.

PubMed

Massó, H; Wiesenfeld, L

2014-11-14

We compute the rigid-body, four-dimensional interaction potential between HCO(+) and H2. The ab initio energies are obtained at the coupled-cluster single double triple level of theory, corrected for Basis Set Superposition Errors. The ab initio points are fit onto the spherical basis relevant for quantum scattering. We present elastic and rotationally inelastic coupled channels scattering between low lying rotational levels of HCO(+) and para-/ortho-H2. Results are compared with similar earlier computations with He or isotropic para-H2 as the projectile. Computations agree with earlier pressure broadening measurements.

Exponential Communication Complexity Advantage from Quantum Superposition of the Direction of Communication

NASA Astrophysics Data System (ADS)

Guérin, Philippe Allard; Feix, Adrien; Araújo, Mateus; Brukner, Časlav

2016-09-01

In communication complexity, a number of distant parties have the task of calculating a distributed function of their inputs, while minimizing the amount of communication between them. It is known that with quantum resources, such as entanglement and quantum channels, one can obtain significant reductions in the communication complexity of some tasks. In this work, we study the role of the quantum superposition of the direction of communication as a resource for communication complexity. We present a tripartite communication task for which such a superposition allows for an exponential saving in communication, compared to one-way quantum (or classical) communication; the advantage also holds when we allow for protocols with bounded error probability.

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

NASA Astrophysics Data System (ADS)

Kruse, Holger; Grimme, Stefan

2012-04-01

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model chemistry yields MAD=0.68 kcal/mol, which represents a huge improvement over plain B3LYP/6-31G* (MAD=2.3 kcal/mol). Application of gCP-corrected B97-D3 and HF-D3 on a set of large protein-ligand complexes prove the robustness of the method. Analytical gCP gradients make optimizations of large systems feasible with small basis sets, as demonstrated for the inter-ring distances of 9-helicene and most of the complexes in Hobza's S22 test set. The method is implemented in a freely available FORTRAN program obtainable from the author's website.

Fast Electron Correlation Methods for Molecular Clusters without Basis Set Superposition Errors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kamiya, Muneaki; Hirata, So; Valiev, Marat

2008-02-19

Two critical extensions to our fast, accurate, and easy-to-implement binary or ternary interaction method for weakly-interacting molecular clusters [Hirata et al. Mol. Phys. 103, 2255 (2005)] have been proposed, implemented, and applied to water hexamers, hydrogen fluoride chains and rings, and neutral and zwitterionic glycine–water clusters with an excellent result for an initial performance assessment. Our original method included up to two- or three-body Coulomb, exchange, and correlation energies exactly and higher-order Coulomb energies in the dipole–dipole approximation. In this work, the dipole moments are replaced by atom-centered point charges determined so that they reproduce the electrostatic potentials of themore » cluster subunits as closely as possible and also self-consistently with one another in the cluster environment. They have been shown to lead to dramatic improvement in the description of short-range electrostatic potentials not only of large, charge-separated subunits like zwitterionic glycine but also of small subunits. Furthermore, basis set superposition errors (BSSE) known to plague direct evaluation of weak interactions have been eliminated by com-bining the Valiron–Mayer function counterpoise (VMFC) correction with our binary or ternary interaction method in an economical fashion (quadratic scaling n2 with respect to the number of subunits n when n is small and linear scaling when n is large). A new variant of VMFC has also been proposed in which three-body and all higher-order Coulomb effects on BSSE are estimated approximately. The BSSE-corrected ternary interaction method with atom-centered point charges reproduces the VMFC-corrected results of conventional electron correlation calculations within 0.1 kcal/mol. The proposed method is significantly more accurate and also efficient than conventional correlation methods uncorrected of BSSE.« less

Resource Theory of Superposition

NASA Astrophysics Data System (ADS)

Theurer, T.; Killoran, N.; Egloff, D.; Plenio, M. B.

2017-12-01

The superposition principle lies at the heart of many nonclassical properties of quantum mechanics. Motivated by this, we introduce a rigorous resource theory framework for the quantification of superposition of a finite number of linear independent states. This theory is a generalization of resource theories of coherence. We determine the general structure of operations which do not create superposition, find a fundamental connection to unambiguous state discrimination, and propose several quantitative superposition measures. Using this theory, we show that trace decreasing operations can be completed for free which, when specialized to the theory of coherence, resolves an outstanding open question and is used to address the free probabilistic transformation between pure states. Finally, we prove that linearly independent superposition is a necessary and sufficient condition for the faithful creation of entanglement in discrete settings, establishing a strong structural connection between our theory of superposition and entanglement theory.

A density-functional theory investigation of 3-nitro-1,2,4-triazole-5-one dimers and crystal

NASA Astrophysics Data System (ADS)

Xiao, He-Ming; Ju, Xue-Hai; Xu, Li-Na; Fang, Guo-Yong

2004-12-01

Density-functional method with different basis sets was applied to the study of the highly efficient and low sensitive explosive 3-nitro-1,2,4-triazole-5-one (NTO) in both gaseous dimer and its bulk state. The binding energies have been corrected for the basis set superposition errors. Six stable dimers (II-VII) were located. The corrected binding energy of the most stable dimer VII is predicted to be -53.66 kJ/mol at the B3LYP/6-311++G** level. It was found that the structures of the more stable dimers (V-VII) are through the hydrogen bonding interaction between the carbonyl oxygen and the azole hydrogen of 3-nitro-1,2,4-triazole-5-one. The changes of Gibbs free energies (ΔG) in the processes from the monomer to the dimers at 298.15 K are 8.51, 0.90, 0.35, -8.74, -10.67, and -11.06 kJ/mol for dimers from II to VII, respectively. Dimers V-VII, possessing cyclic structures, can be spontaneously produced from the isolated monomer at room temperature. The lattice energy is -156.14 kJ/mol, and this value becomes to -150.43 kJ/mol when a 50% correction of the basis set superposition error was adopted. The frontier bands are quite flat. Judged from the value of band gap of 4.0 eV, it may be predicted that 3-nitro-1,2,4-triazole-5-one is an insulator. Most atoms in NTO, with the exception of C5 atom and the nitro atoms, make up the upper valence bands. In contrast, the lower conduction bands mainly consist of the nitro N and O atoms. The population of the C-NO2 bond is much less than those of the other bonds and the detonation may be initiated by the breakdown of this bond.

A density-functional theory investigation of 3-nitro-1,2,4-triazole-5-one dimers and crystal.

PubMed

Xiao, He-Ming; Ju, Xue-Hai; Xu, Li-Na; Fang, Guo-Yong

2004-12-22

Density-functional method with different basis sets was applied to the study of the highly efficient and low sensitive explosive 3-nitro-1,2,4-triazole-5-one (NTO) in both gaseous dimer and its bulk state. The binding energies have been corrected for the basis set superposition errors. Six stable dimers (II-VII) were located. The corrected binding energy of the most stable dimer VII is predicted to be -53.66 kJ/mol at the B3LYP/6-311++G(**) level. It was found that the structures of the more stable dimers (V-VII) are through the hydrogen bonding interaction between the carbonyl oxygen and the azole hydrogen of 3-nitro-1,2,4-triazole-5-one. The changes of Gibbs free energies (DeltaG) in the processes from the monomer to the dimers at 298.15 K are 8.51, 0.90, 0.35, -8.74, -10.67, and -11.06 kJ/mol for dimers from II to VII, respectively. Dimers V-VII, possessing cyclic structures, can be spontaneously produced from the isolated monomer at room temperature. The lattice energy is -156.14 kJ/mol, and this value becomes to -150.43 kJ/mol when a 50% correction of the basis set superposition error was adopted. The frontier bands are quite flat. Judged from the value of band gap of 4.0 eV, it may be predicted that 3-nitro-1,2,4-triazole-5-one is an insulator. Most atoms in NTO, with the exception of C(5) atom and the nitro atoms, make up the upper valence bands. In contrast, the lower conduction bands mainly consist of the nitro N and O atoms. The population of the C-NO(2) bond is much less than those of the other bonds and the detonation may be initiated by the breakdown of this bond. (c) 2004 American Institute of Physics.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Witte, Jonathon; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720; Neaton, Jeffrey B.

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

CCSD(T) potential energy and induced dipole surfaces for N2–H2(D2): retrieval of the collision-induced absorption integrated intensities in the regions of the fundamental and first overtone vibrational transitions.

PubMed

Buryak, Ilya; Lokshtanov, Sergei; Vigasin, Andrey

2012-09-21

The present work aims at ab initio characterization of the integrated intensity temperature variation of collision-induced absorption (CIA) in N(2)-H(2)(D(2)). Global fits of potential energy surface (PES) and induced dipole moment surface (IDS) were made on the basis of CCSD(T) (coupled cluster with single and double and perturbative triple excitations) calculations with aug-cc-pV(T,Q)Z basis sets. Basis set superposition error correction and extrapolation to complete basis set (CBS) limit techniques were applied to both energy and dipole moment. Classical second cross virial coefficient calculations accounting for the first quantum correction were employed to prove the quality of the obtained PES. The CIA temperature dependence was found in satisfactory agreement with available experimental data.

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

NASA Astrophysics Data System (ADS)

Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

2016-05-01

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

Prototype of a coherent tracking and detection receiver with wideband vibration compensation for free-space laser communications

NASA Astrophysics Data System (ADS)

Giggenbach, Dirk; Schex, Anton; Wandernoth, Bernhard

1996-04-01

The Optical Communications Group of the German Aerospace Research Establishment (DLR) has investigated the feasibility of a fiberless receiver telescope for high sensitive coherent optical space communication, resulting in an elegant pointing, acquisition and tracking (PAT) concept. To demonstrate the feasibility of this new concept, an optical receiver terminal that coherently obtains both the spatial error signal for tracking and the data signal with only one set of detectors has been built. The result is a very simple and compact setup with few optical surfaces. It does not require fibers for superpositioning and is capable to compensate for microaccelerations up to about one kilohertz.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Spagnolo, Nicolo; Consorzio Interuniversitario per le Scienze Fisiche della Materia, piazzale Aldo Moro 5, I-00185 Roma; Sciarrino, Fabio

We show that the quantum states generated by universal optimal quantum cloning of a single photon represent a universal set of quantum superpositions resilient to decoherence. We adopt the Bures distance as a tool to investigate the persistence of quantum coherence of these quantum states. According to this analysis, the process of universal cloning realizes a class of quantum superpositions that exhibits a covariance property in lossy configuration over the complete set of polarization states in the Bloch sphere.

Comparison of linear and square superposition hardening models for the surface nanoindentation of ion-irradiated materials

NASA Astrophysics Data System (ADS)

Xiao, Xiazi; Yu, Long

2018-05-01

Linear and square superposition hardening models are compared for the surface nanoindentation of ion-irradiated materials. Hardening mechanisms of both dislocations and defects within the plasticity affected region (PAR) are considered. Four sets of experimental data for ion-irradiated materials are adopted to compare with theoretical results of the two hardening models. It is indicated that both models describe experimental data equally well when the PAR is within the irradiated layer; whereas, when the PAR is beyond the irradiated region, the square superposition hardening model performs better. Therefore, the square superposition model is recommended to characterize the hardening behavior of ion-irradiated materials.

An annular superposition integral for axisymmetric radiators.

PubMed

Kelly, James F; McGough, Robert J

2007-02-01

A fast integral expression for computing the nearfield pressure is derived for axisymmetric radiators. This method replaces the sum of contributions from concentric annuli with an exact double integral that converges much faster than methods that evaluate the Rayleigh-Sommerfeld integral or the generalized King integral. Expressions are derived for plane circular pistons using both continuous wave and pulsed excitations. Several commonly used apodization schemes for the surface velocity distribution are considered, including polynomial functions and a "smooth piston" function. The effect of different apodization functions on the spectral content of the wave field is explored. Quantitative error and time comparisons between the new method, the Rayleigh-Sommerfeld integral, and the generalized King integral are discussed. At all error levels considered, the annular superposition method achieves a speed-up of at least a factor of 4 relative to the point-source method and a factor of 3 relative to the generalized King integral without increasing the computational complexity.

New Class of Quantum Error-Correcting Codes for a Bosonic Mode

NASA Astrophysics Data System (ADS)

Michael, Marios H.; Silveri, Matti; Brierley, R. T.; Albert, Victor V.; Salmilehto, Juha; Jiang, Liang; Girvin, S. M.

2016-07-01

We construct a new class of quantum error-correcting codes for a bosonic mode, which are advantageous for applications in quantum memories, communication, and scalable computation. These "binomial quantum codes" are formed from a finite superposition of Fock states weighted with binomial coefficients. The binomial codes can exactly correct errors that are polynomial up to a specific degree in bosonic creation and annihilation operators, including amplitude damping and displacement noise as well as boson addition and dephasing errors. For realistic continuous-time dissipative evolution, the codes can perform approximate quantum error correction to any given order in the time step between error detection measurements. We present an explicit approximate quantum error recovery operation based on projective measurements and unitary operations. The binomial codes are tailored for detecting boson loss and gain errors by means of measurements of the generalized number parity. We discuss optimization of the binomial codes and demonstrate that by relaxing the parity structure, codes with even lower unrecoverable error rates can be achieved. The binomial codes are related to existing two-mode bosonic codes, but offer the advantage of requiring only a single bosonic mode to correct amplitude damping as well as the ability to correct other errors. Our codes are similar in spirit to "cat codes" based on superpositions of the coherent states but offer several advantages such as smaller mean boson number, exact rather than approximate orthonormality of the code words, and an explicit unitary operation for repumping energy into the bosonic mode. The binomial quantum codes are realizable with current superconducting circuit technology, and they should prove useful in other quantum technologies, including bosonic quantum memories, photonic quantum communication, and optical-to-microwave up- and down-conversion.

Using Musical Intervals to Demonstrate Superposition of Waves and Fourier Analysis

ERIC Educational Resources Information Center

LoPresto, Michael C.

2013-01-01

What follows is a description of a demonstration of superposition of waves and Fourier analysis using a set of four tuning forks mounted on resonance boxes and oscilloscope software to create, capture and analyze the waveforms and Fourier spectra of musical intervals.

A full-dimensional ab initio potential energy surface and rovibrational energies of the Ar–HF complex

NASA Astrophysics Data System (ADS)

Huang, Jing; Zhou, Yanzi; Xie, Daiqian

2018-04-01

We report a new full-dimensional ab initio potential energy surface for the Ar-HF van der Waals complex at the level of coupled-cluster singles and doubles with noniterative inclusion of connected triples levels [CCSD(T)] using augmented correlation-consistent quintuple-zeta basis set (aV5Z) plus bond functions. Full counterpoise correction was employed to correct the basis-set superposition error. The hypersurface was fitted using artificial neural network method with a root mean square error of 0.1085 cm-1 for more than 8000 ab initio points. The complex was found to prefer a linear Ar-H-F equilibrium structure. The three-dimensional discrete variable representation method and the Lanczos propagation algorithm were then employed to calculate the rovibrational states without separating inter- and intra- molecular nuclear motions. The calculated vibrational energies of Ar-HF differ from the experiment values within about 1 cm-1 on the first four HF vibrational states, and the predicted pure rotational energies on (0000) and (1000) vibrational states are deviated from the observed value by about 1%, which shows the accuracy of our new PES.

The synchronous orbit magnetic field data set

NASA Technical Reports Server (NTRS)

Mcpherron, R. L.

1979-01-01

The magnetic field at synchronous orbit is the result of superposition of fields from many sources such as the earth, the magnetopause, the geomagnetic tail, the ring current and field-aligned currents. In addition, seasonal changes in the orientation of the earth's dipole axis causes significant changes in each of the external sources. Main reasons for which the synchronous orbit magnetic field data set is a potentially valuable resource are outlined. The primary reason why synchronous magnetic field data have not been used more extensively in magnetic field modeling is the presence of absolute errors in the measured fields. Nevertheless, there exists a reasonably large collection of synchronous orbit magnetic field data. Some of these data can be useful in quantitative modeling of the earth's magnetic field. A brief description is given of the spacecraft, the magnetometers, the standard graphical data displays, and the digital data files.

Calculation of smooth potential energy surfaces using local electron correlation methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mata, Ricardo A.; Werner, Hans-Joachim

2006-11-14

The geometry dependence of excitation domains in local correlation methods can lead to noncontinuous potential energy surfaces. We propose a simple domain merging procedure which eliminates this problem in many situations. The method is applied to heterolytic bond dissociations of ketene and propadienone, to SN2 reactions of Cl{sup -} with alkylchlorides, and in a quantum mechanical/molecular mechanical study of the chorismate mutase enzyme. It is demonstrated that smooth potentials are obtained in all cases. Furthermore, basis set superposition error effects are reduced in local calculations, and it is found that this leads to better basis set convergence when computing barriermore » heights or weak interactions. When the electronic structure strongly changes between reactants or products and the transition state, the domain merging procedure leads to a balanced description of all structures and accurate barrier heights.« less

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

PubMed

Feller, David; Peterson, Kirk A

2013-08-28

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

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

PubMed

Nagata, Takeshi; Iwata, Suehiro

2004-02-22

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

Optimal simultaneous superpositioning of multiple structures with missing data.

PubMed

Theobald, Douglas L; Steindel, Phillip A

2012-08-01

Superpositioning is an essential technique in structural biology that facilitates the comparison and analysis of conformational differences among topologically similar structures. Performing a superposition requires a one-to-one correspondence, or alignment, of the point sets in the different structures. However, in practice, some points are usually 'missing' from several structures, for example, when the alignment contains gaps. Current superposition methods deal with missing data simply by superpositioning a subset of points that are shared among all the structures. This practice is inefficient, as it ignores important data, and it fails to satisfy the common least-squares criterion. In the extreme, disregarding missing positions prohibits the calculation of a superposition altogether. Here, we present a general solution for determining an optimal superposition when some of the data are missing. We use the expectation-maximization algorithm, a classic statistical technique for dealing with incomplete data, to find both maximum-likelihood solutions and the optimal least-squares solution as a special case. The methods presented here are implemented in THESEUS 2.0, a program for superpositioning macromolecular structures. ANSI C source code and selected compiled binaries for various computing platforms are freely available under the GNU open source license from http://www.theseus3d.org. dtheobald@brandeis.edu Supplementary data are available at Bioinformatics online.

DFT benchmark study for the oxidative addition of CH 4 to Pd. Performance of various density functionals

NASA Astrophysics Data System (ADS)

de Jong, G. Theodoor; Geerke, Daan P.; Diefenbach, Axel; Matthias Bickelhaupt, F.

2005-06-01

We have evaluated the performance of 24 popular density functionals for describing the potential energy surface (PES) of the archetypal oxidative addition reaction of the methane C-H bond to the palladium atom by comparing the results with our recent ab initio [CCSD(T)] benchmark study of this reaction. The density functionals examined cover the local density approximation (LDA), the generalized gradient approximation (GGA), meta-GGAs as well as hybrid density functional theory. Relativistic effects are accounted for through the zeroth-order regular approximation (ZORA). The basis-set dependence of the density-functional-theory (DFT) results is assessed for the Becke-Lee-Yang-Parr (BLYP) functional using a hierarchical series of Slater-type orbital (STO) basis sets ranging from unpolarized double-ζ (DZ) to quadruply polarized quadruple-ζ quality (QZ4P). Stationary points on the reaction surface have been optimized using various GGA functionals, all of which yield geometries that differ only marginally. Counterpoise-corrected relative energies of stationary points are converged to within a few tenths of a kcal/mol if one uses the doubly polarized triple-ζ (TZ2P) basis set and the basis-set superposition error (BSSE) drops to 0.0 kcal/mol for our largest basis set (QZ4P). Best overall agreement with the ab initio benchmark PES is achieved by functionals of the GGA, meta-GGA, and hybrid-DFT type, with mean absolute errors of 1.3-1.4 kcal/mol and errors in activation energies ranging from +0.8 to -1.4 kcal/mol. Interestingly, the well-known BLYP functional compares very reasonably with an only slightly larger mean absolute error of 2.5 kcal/mol and an underestimation by -1.9 kcal/mol of the overall barrier (i.e., the difference in energy between the TS and the separate reactants). For comparison, with B3LYP we arrive at a mean absolute error of 3.8 kcal/mol and an overestimation of the overall barrier by 4.5 kcal/mol.

Computer modeling the fatigue crack growth rate behavior of metals in corrosive environments

NASA Technical Reports Server (NTRS)

Richey, Edward, III; Wilson, Allen W.; Pope, Jonathan M.; Gangloff, Richard P.

1994-01-01

The objective of this task was to develop a method to digitize FCP (fatigue crack propagation) kinetics data, generally presented in terms of extensive da/dN-Delta K pairs, to produce a file for subsequent linear superposition or curve-fitting analysis. The method that was developed is specific to the Numonics 2400 Digitablet and is comparable to commercially available software products as Digimatic(sup TM 4). Experiments demonstrated that the errors introduced by the photocopying of literature data, and digitization, are small compared to those inherent in laboratory methods to characterize FCP in benign and aggressive environments. The digitizing procedure was employed to obtain fifteen crack growth rate data sets for several aerospace alloys in aggressive environments.

An Improved Method of Heterogeneity Compensation for the Convolution / Superposition Algorithm

NASA Astrophysics Data System (ADS)

Jacques, Robert; McNutt, Todd

2014-03-01

Purpose: To improve the accuracy of convolution/superposition (C/S) in heterogeneous material by developing a new algorithm: heterogeneity compensated superposition (HCS). Methods: C/S has proven to be a good estimator of the dose deposited in a homogeneous volume. However, near heterogeneities electron disequilibrium occurs, leading to the faster fall-off and re-buildup of dose. We propose to filter the actual patient density in a position and direction sensitive manner, allowing the dose deposited near interfaces to be increased or decreased relative to C/S. We implemented the effective density function as a multivariate first-order recursive filter and incorporated it into GPU-accelerated, multi-energetic C/S implementation. We compared HCS against C/S using the ICCR 2000 Monte-Carlo accuracy benchmark, 23 similar accuracy benchmarks and 5 patient cases. Results: Multi-energetic HCS increased the dosimetric accuracy for the vast majority of voxels; in many cases near Monte-Carlo results were achieved. We defined the per-voxel error, %|mm, as the minimum of the distance to agreement in mm and the dosimetric percentage error relative to the maximum MC dose. HCS improved the average mean error by 0.79 %|mm for the patient volumes; reducing the average mean error from 1.93 %|mm to 1.14 %|mm. Very low densities (i.e. < 0.1 g / cm3) remained problematic, but may be solvable with a better filter function. Conclusions: HCS improved upon C/S's density scaled heterogeneity correction with a position and direction sensitive density filter. This method significantly improved the accuracy of the GPU based algorithm reaching the accuracy levels of Monte Carlo based methods with performance in a few tenths of seconds per beam. Acknowledgement: Funding for this research was provided by the NSF Cooperative Agreement EEC9731748, Elekta / IMPAC Medical Systems, Inc. and the Johns Hopkins University. James Satterthwaite provided the Monte Carlo benchmark simulations.

Atomization Energies of SO and SO2; Basis Set Extrapolation Revisted

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Ricca, Alessandra; Arnold, James (Technical Monitor)

1998-01-01

The addition of tight functions to sulphur and extrapolation to the complete basis set limit are required to obtain accurate atomization energies. Six different extrapolation procedures are tried. The best atomization energies come from the series of basis sets that yield the most consistent results for all extrapolation techniques. In the variable alpha approach, alpha values larger than 4.5 or smaller than 3, appear to suggest that the extrapolation may not be reliable. It does not appear possible to determine a reliable basis set series using only the triple and quadruple zeta based sets. The scalar relativistic effects reduce the atomization of SO and SO2 by 0.34 and 0.81 kcal/mol, respectively, and clearly must be accounted for if a highly accurate atomization energy is to be computed. The magnitude of the core-valence (CV) contribution to the atomization is affected by missing diffuse valence functions. The CV contribution is much more stable if basis set superposition errors are accounted for. A similar study of SF, SF(+), and SF6 shows that the best family of basis sets varies with the nature of the S bonding.

Optimal simultaneous superpositioning of multiple structures with missing data

PubMed Central

Theobald, Douglas L.; Steindel, Phillip A.

2012-01-01

Motivation: Superpositioning is an essential technique in structural biology that facilitates the comparison and analysis of conformational differences among topologically similar structures. Performing a superposition requires a one-to-one correspondence, or alignment, of the point sets in the different structures. However, in practice, some points are usually ‘missing’ from several structures, for example, when the alignment contains gaps. Current superposition methods deal with missing data simply by superpositioning a subset of points that are shared among all the structures. This practice is inefficient, as it ignores important data, and it fails to satisfy the common least-squares criterion. In the extreme, disregarding missing positions prohibits the calculation of a superposition altogether. Results: Here, we present a general solution for determining an optimal superposition when some of the data are missing. We use the expectation–maximization algorithm, a classic statistical technique for dealing with incomplete data, to find both maximum-likelihood solutions and the optimal least-squares solution as a special case. Availability and implementation: The methods presented here are implemented in THESEUS 2.0, a program for superpositioning macromolecular structures. ANSI C source code and selected compiled binaries for various computing platforms are freely available under the GNU open source license from http://www.theseus3d.org. Contact: dtheobald@brandeis.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:22543369

An annular superposition integral for axisymmetric radiators

PubMed Central

Kelly, James F.; McGough, Robert J.

2007-01-01

A fast integral expression for computing the nearfield pressure is derived for axisymmetric radiators. This method replaces the sum of contributions from concentric annuli with an exact double integral that converges much faster than methods that evaluate the Rayleigh-Sommerfeld integral or the generalized King integral. Expressions are derived for plane circular pistons using both continuous wave and pulsed excitations. Several commonly used apodization schemes for the surface velocity distribution are considered, including polynomial functions and a “smooth piston” function. The effect of different apodization functions on the spectral content of the wave field is explored. Quantitative error and time comparisons between the new method, the Rayleigh-Sommerfeld integral, and the generalized King integral are discussed. At all error levels considered, the annular superposition method achieves a speed-up of at least a factor of 4 relative to the point-source method and a factor of 3 relative to the generalized King integral without increasing the computational complexity. PMID:17348500

Ab Initio and Analytic Intermolecular Potentials for Ar-CF₄

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vayner, Grigoriy; Alexeev, Yuri; Wang, Jiangping

2006-03-09

Ab initio calculations at the CCSD(T) level of theory are performed to characterize the Ar + CF ₄ intermolecular potential. Extensive calculations, with and without a correction for basis set superposition error (BSSE), are performed with the cc-pVTZ basis set. Additional calculations are performed with other correlation consistent (cc) basis sets to extrapolate the Ar---CF₄potential energy minimum to the complete basis set (CBS) limit. Both the size of the basis set and BSSE have substantial effects on the Ar + CF₄ potential. Calculations with the cc-pVTZ basis set and without a BSSE correction, appear to give a good representation ofmore » the potential at the CBS limit and with a BSSE correction. In addition, MP2 theory is found to give potential energies in very good agreement with those determined by the much higher level CCSD(T) theory. Two analytic potential energy functions were determined for Ar + CF₄by fitting the cc-pVTZ calculations both with and without a BSSE correction. These analytic functions were written as a sum of two body potentials and excellent fits to the ab initio potentials were obtained by representing each two body interaction as a Buckingham potential.« less

Digital filtering of plume emission spectra

NASA Technical Reports Server (NTRS)

Madzsar, George C.

1990-01-01

Fourier transformation and digital filtering techniques were used to separate the superpositioned spectral phenomena observed in the exhaust plumes of liquid propellant rocket engines. Space shuttle main engine (SSME) spectral data were used to show that extraction of spectral lines in the spatial frequency domain does not introduce error, and extraction of the background continuum introduces only minimal error. Error introduced during band extraction could not be quantified due to poor spectrometer resolution. Based on the atomic and molecular species found in the SSME plume, it was determined that spectrometer resolution must be 0.03 nm for SSME plume spectral monitoring.

Quantum error-correcting code for ternary logic

NASA Astrophysics Data System (ADS)

Majumdar, Ritajit; Basu, Saikat; Ghosh, Shibashis; Sur-Kolay, Susmita

2018-05-01

Ternary quantum systems are being studied because they provide more computational state space per unit of information, known as qutrit. A qutrit has three basis states, thus a qubit may be considered as a special case of a qutrit where the coefficient of one of the basis states is zero. Hence both (2 ×2 ) -dimensional and (3 ×3 ) -dimensional Pauli errors can occur on qutrits. In this paper, we (i) explore the possible (2 ×2 ) -dimensional as well as (3 ×3 ) -dimensional Pauli errors in qutrits and show that any pairwise bit swap error can be expressed as a linear combination of shift errors and phase errors, (ii) propose a special type of error called a quantum superposition error and show its equivalence to arbitrary rotation, (iii) formulate a nine-qutrit code which can correct a single error in a qutrit, and (iv) provide its stabilizer and circuit realization.

Comparison of localized basis and plane-wave basis for density-functional calculations of organic molecules on metals

NASA Astrophysics Data System (ADS)

Lee, Kyuho; Yu, Jaejun; Morikawa, Yoshitada

2007-01-01

Localized pseudoatomic orbitals (PAOs) are mainly optimized and tested for the strong chemical bonds within molecules and solids with their proven accuracy and efficiency, but are prone to significant basis set superposition error (BSSE) for weakly interacting systems. Here we test the accuracy of PAO basis in comparison with the BSSE-free plane-wave basis for the physisorption of pentacene molecule on Au (001) by calculating the binding energy, adsorption height, and energy level alignment. We show that both the large cutoff radius for localized PAOs and the counter-poise correction for BSSE are necessary to obtain well-converged physical properties. Thereby obtained results are as accurate as the plane-wave basis results. The comparison with experiment is given as well.

Dispersion corrected hartree-fock and density functional theory for organic crystal structure prediction.

PubMed

Brandenburg, Jan Gerit; Grimme, Stefan

2014-01-01

We present and evaluate dispersion corrected Hartree-Fock (HF) and Density Functional Theory (DFT) based quantum chemical methods for organic crystal structure prediction. The necessity of correcting for missing long-range electron correlation, also known as van der Waals (vdW) interaction, is pointed out and some methodological issues such as inclusion of three-body dispersion terms are discussed. One of the most efficient and widely used methods is the semi-classical dispersion correction D3. Its applicability for the calculation of sublimation energies is investigated for the benchmark set X23 consisting of 23 small organic crystals. For PBE-D3 the mean absolute deviation (MAD) is below the estimated experimental uncertainty of 1.3 kcal/mol. For two larger π-systems, the equilibrium crystal geometry is investigated and very good agreement with experimental data is found. Since these calculations are carried out with huge plane-wave basis sets they are rather time consuming and routinely applicable only to systems with less than about 200 atoms in the unit cell. Aiming at crystal structure prediction, which involves screening of many structures, a pre-sorting with faster methods is mandatory. Small, atom-centered basis sets can speed up the computation significantly but they suffer greatly from basis set errors. We present the recently developed geometrical counterpoise correction gCP. It is a fast semi-empirical method which corrects for most of the inter- and intramolecular basis set superposition error. For HF calculations with nearly minimal basis sets, we additionally correct for short-range basis incompleteness. We combine all three terms in the HF-3c denoted scheme which performs very well for the X23 sublimation energies with an MAD of only 1.5 kcal/mol, which is close to the huge basis set DFT-D3 result.

Robot Behavior Acquisition Superposition and Composting of Behaviors Learned through Teleoperation

NASA Technical Reports Server (NTRS)

Peters, Richard Alan, II

2004-01-01

Superposition of a small set of behaviors, learned via teleoperation, can lead to robust completion of a simple articulated reach-and-grasp task. Results support the hypothesis that a set of learned behaviors can be combined to generate new behaviors of a similar type. This supports the hypothesis that a robot can learn to interact purposefully with its environment through a developmental acquisition of sensory-motor coordination. Teleoperation bootstraps the process by enabling the robot to observe its own sensory responses to actions that lead to specific outcomes. A reach-and-grasp task, learned by an articulated robot through a small number of teleoperated trials, can be performed autonomously with success in the face of significant variations in the environment and perturbations of the goal. Superpositioning was performed using the Verbs and Adverbs algorithm that was developed originally for the graphical animation of articulated characters. Work was performed on Robonaut at NASA-JSC.

Optimal subsystem approach to multi-qubit quantum state discrimination and experimental investigation

NASA Astrophysics Data System (ADS)

Xue, ShiChuan; Wu, JunJie; Xu, Ping; Yang, XueJun

2018-02-01

Quantum computing is a significant computing capability which is superior to classical computing because of its superposition feature. Distinguishing several quantum states from quantum algorithm outputs is often a vital computational task. In most cases, the quantum states tend to be non-orthogonal due to superposition; quantum mechanics has proved that perfect outcomes could not be achieved by measurements, forcing repetitive measurement. Hence, it is important to determine the optimum measuring method which requires fewer repetitions and a lower error rate. However, extending current measurement approaches mainly aiming at quantum cryptography to multi-qubit situations for quantum computing confronts challenges, such as conducting global operations which has considerable costs in the experimental realm. Therefore, in this study, we have proposed an optimum subsystem method to avoid these difficulties. We have provided an analysis of the comparison between the reduced subsystem method and the global minimum error method for two-qubit problems; the conclusions have been verified experimentally. The results showed that the subsystem method could effectively discriminate non-orthogonal two-qubit states, such as separable states, entangled pure states, and mixed states; the cost of the experimental process had been significantly reduced, in most circumstances, with acceptable error rate. We believe the optimal subsystem method is the most valuable and promising approach for multi-qubit quantum computing applications.

Structure and energetics of InN and GaN dimers

NASA Astrophysics Data System (ADS)

Šimová, Lucia; Tzeli, Demeter; Urban, Miroslav; Černušák, Ivan; Theodorakopoulos, Giannoula; Petsalakis, Ioannis D.

2008-06-01

Large-scale mapping of various dimers of indium nitride and gallium nitride in singlet and triplet electronic states is reported. Second-order perturbation theory with Møller-Plesset partitioning of the Hamiltonian (MP2) and coupled-cluster with single and double excitations corrected for the triple excitations (CCSD(T)) are used for the geometry determinations and evaluation of excitation and dissociation energies. For gallium and nitrogen we have used the singly augmented correlation-consistent triple-zeta basis set (aug-cc-pVTZ), for indium we have used the aug-cc-pVTZ-pseudopotential basis set. The dissociation energies are corrected for basis set superposition error (BBSE) including geometrical relaxation of the monomers. We compare and discuss the similarities and dissimilarities in the structural patterns and energetics of both groups of isomers, including the effect of the BSSE. Our computations show that there are not only different ground states for In 2N 2 and Ga 2N 2 but also different numbers of stable stationary points on their potential energy surface. We compare our results with the molecular data published so far for these systems.

Adsorption of Emerging Munitions Contaminants on Cellulose Surface: A Combined Theoretical and Experimental Investigation.

PubMed

Shukla, Manoj K; Poda, Aimee

2016-06-01

This manuscript reports results of an integrated theoretical and experimental investigation of adsorption of two emerging contaminants (DNAN and FOX-7) and legacy compound TNT on cellulose surface. Cellulose was modeled as trimeric form of the linear chain of 1 → 4 linked of β-D-glucopyranos in (4)C1 chair conformation. Geometries of modeled cellulose, munitions compounds and their complexes were optimized at the M06-2X functional level of Density Functional Theory using the 6-31G(d,p) basis set in gas phase and in water solution. The effect of water solution was modeled using the CPCM approach. Nature of potential energy surfaces was ascertained through harmonic vibrational frequency analysis. Interaction energies were corrected for basis set superposition error and the 6-311G(d,p) basis set was used. Molecular electrostatic potential mapping was performed to understand the reactivity of the investigated systems. It was predicted that adsorbates will be weakly adsorbed on the cellulose surface in water solution than in the gas phase.

An ab initio investigation of possible intermediates in the reaction of the hydroxyl and hydroperoxyl radicals

NASA Technical Reports Server (NTRS)

Jackels, C. F.

1985-01-01

Ab initio quantum chemical techniques are used to investigate covalently-bonded and hydrogen-bonded species that may be important intermediates in the reaction of hydroxyl and hydroperoxyl radicals. Stable structures of both types are identified. Basis sets of polarized double zeta quality and large scale configuration interaction wave functions are utilized. Based on electronic energies, the covalently bonded HOOOH species is 26.4 kcal/mol more stable than the OH and HO2 radicals. Similarly, the hydrogen bonded HO---HO2 species has an electronic energy 4.7 kcal/mol below that of the component radicals, after correction is made for the basis set superposition error. The hydrogen bonded form is planar, possesses one relatively normal hydrogen bond, and has the lowest energy 3A' and 1A' states that are essentially degenerate. The 1A" and 3A" excited states produced by rotation of the unpaired OH electron into the molecular plane are very slightly bound.

Measuring the band structures of periodic beams using the wave superposition method

NASA Astrophysics Data System (ADS)

Junyi, L.; Ruffini, V.; Balint, D.

2016-11-01

Phononic crystals and elastic metamaterials are artificially engineered periodic structures that have several interesting properties, such as negative effective stiffness in certain frequency ranges. An interesting property of phononic crystals and elastic metamaterials is the presence of band gaps, which are bands of frequencies where elastic waves cannot propagate. The presence of band gaps gives this class of materials the potential to be used as vibration isolators. In many studies, the band structures were used to evaluate the band gaps. The presence of band gaps in a finite structure is commonly validated by measuring the frequency response as there are no direct methods of measuring the band structures. In this study, an experiment was conducted to determine the band structure of one dimension phononic crystals with two wave modes, such as a bi-material beam, using the frequency response at only 6 points to validate the wave superposition method (WSM) introduced in a previous study. A bi-material beam and an aluminium beam with varying geometry were studied. The experiment was performed by hanging the beams freely, exciting one end of the beams, and measuring the acceleration at consecutive unit cells. The measured transfer function of the beams agrees with the analytical solutions but minor discrepancies. The band structure was then determined using WSM and the band structure of one set of the waves was found to agree well with the analytical solutions. The measurements taken for the other set of waves, which are the evanescent waves in the bi-material beams, were inaccurate and noisy. The transfer functions at additional points of one of the beams were calculated from the measured band structure using WSM. The calculated transfer function agrees with the measured results except at the frequencies where the band structure was inaccurate. Lastly, a study of the potential sources of errors was also conducted using finite element modelling and the errors in the dispersion curve measured from the experiments were deduced to be a result of a combination of measurement noise, the different placement of the accelerometer with finite mass, and the torsional mode.

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Heralded creation of photonic qudits from parametric down-conversion using linear optics

NASA Astrophysics Data System (ADS)

Yoshikawa, Jun-ichi; Bergmann, Marcel; van Loock, Peter; Fuwa, Maria; Okada, Masanori; Takase, Kan; Toyama, Takeshi; Makino, Kenzo; Takeda, Shuntaro; Furusawa, Akira

2018-05-01

We propose an experimental scheme to generate, in a heralded fashion, arbitrary quantum superpositions of two-mode optical states with a fixed total photon number n based on weakly squeezed two-mode squeezed state resources (obtained via weak parametric down-conversion), linear optics, and photon detection. Arbitrary d -level (qudit) states can be created this way where d =n +1 . Furthermore, we experimentally demonstrate our scheme for n =2 . The resulting qutrit states are characterized via optical homodyne tomography. We also discuss possible extensions to more than two modes concluding that, in general, our approach ceases to work in this case. For illustration and with regards to possible applications, we explicitly calculate a few examples such as NOON states and logical qubit states for quantum error correction. In particular, our approach enables one to construct bosonic qubit error-correction codes against amplitude damping (photon loss) with a typical suppression of √{n }-1 losses and spanned by two logical codewords that each correspond to an n -photon superposition for two bosonic modes.

Transient Response of Shells of Revolution by Direct Integration and Modal Superposition Methods

NASA Technical Reports Server (NTRS)

Stephens, W. B.; Adelman, H. M.

1974-01-01

The results of an analytical effort to obtain and evaluate transient response data for a cylindrical and a conical shell by use of two different approaches: direct integration and modal superposition are described. The inclusion of nonlinear terms is more important than the inclusion of secondary linear effects (transverse shear deformation and rotary inertia) although there are thin-shell structures where these secondary effects are important. The advantages of the direct integration approach are that geometric nonlinear and secondary effects are easy to include and high-frequency response may be calculated. In comparison to the modal superposition technique the computer storage requirements are smaller. The advantages of the modal superposition approach are that the solution is independent of the previous time history and that once the modal data are obtained, the response for repeated cases may be efficiently computed. Also, any admissible set of initial conditions can be applied.

Design of process parameters for the incremental tube forming (ITF) by FEM to control product properties

NASA Astrophysics Data System (ADS)

Nazari, Esmaeil; Löbbe, Christian; Gallus, Stefan; Izadyar, S. Ahmad; Tekkaya, A. Erman

2018-05-01

The incremental tube forming (ITF) is a process combination of the kinematic tube bending and spinning to shape high strength and tailored tubes with variable diameters and thicknesses. In contrast to conventional bending methods, the compressive stress superposition by the spinning process facilitates low bending stresses, so that geometrical errors are avoided and the shape accuracy is improved. The study reveals the interaction of plastic strains of the rolling and bending process through an explicit FEM investigation. For this purpose, the three-dimensional machine set-up is discretized and modeled in terms of the fully disclosed spinning process during the gradual deflection of the tube end for bending. The analysis shows that, depending on the forming tool shape, the stress superposition is accompanied by high plastic strains. Furthermore, this phenomenon is explained by the three dimensional normal and shear strains during the incremental spinning. Analyzing the strains history also shows a nonlinearity between the strains by bending and spinning. It is also shown that process parameters like rotational velocity of the spinning rolls have a huge influence on the deformation pattern. Finally, the method is used for the manufacturing of an example product, which reveals the high process flexibility. In one clamp a component with a graded wall thickness and outside diameter along the longitudinal axis is produced.

Design and analysis of multihypothesis motion-compensated prediction (MHMCP) codec for error-resilient visual communications

NASA Astrophysics Data System (ADS)

Kung, Wei-Ying; Kim, Chang-Su; Kuo, C.-C. Jay

2004-10-01

A multi-hypothesis motion compensated prediction (MHMCP) scheme, which predicts a block from a weighted superposition of more than one reference blocks in the frame buffer, is proposed and analyzed for error resilient visual communication in this research. By combining these reference blocks effectively, MHMCP can enhance the error resilient capability of compressed video as well as achieve a coding gain. In particular, we investigate the error propagation effect in the MHMCP coder and analyze the rate-distortion performance in terms of the hypothesis number and hypothesis coefficients. It is shown that MHMCP suppresses the short-term effect of error propagation more effectively than the intra refreshing scheme. Simulation results are given to confirm the analysis. Finally, several design principles for the MHMCP coder are derived based on the analytical and experimental results.

DRASTIC: A STANDARDIZED SYSTEM FOR EVALUATING GROUND WATER POLLUTION USING HYDROGEOLOGIC SETTINGS

EPA Science Inventory

A methodology is described that will allow the pollution potential of any hydrogeologic setting to be systematically evaluated anywhere in the United States. The system has two major portions: the designation of mappable units, termed hydrogeologic settings, and the superposit...

A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer

NASA Astrophysics Data System (ADS)

Jerabek, Paul; Smits, Odile; Pahl, Elke; Schwerdtfeger, Peter

2018-01-01

An accurate potential energy curve has been derived for the xenon dimer using state-of-the-art relativistic coupled-cluster theory up to quadruple excitations accounting for both basis set superposition and incompleteness errors. The data obtained is fitted to a computationally efficient extended Lennard-Jones potential form and to a modified Tang-Toennies potential function treating the short- and long-range part separately. The vibrational spectrum of Xe2 obtained from a numerical solution of the rovibrational Schrödinger equation and subsequently derived spectroscopic constants are in excellent agreement with experimental values. We further present solid-state calculations for xenon using a static many-body expansion up to fourth-order in the xenon interaction potential including dynamic effects within the Einstein approximation. Again we find very good agreement with the experimental (face-centred cubic) lattice constant and cohesive energy.

All-optical simultaneous multichannel quadrature phase shift keying signal regeneration based on phase-sensitive amplification

NASA Astrophysics Data System (ADS)

Wang, Hongxiang; Wang, Qi; Bai, Lin; Ji, Yuefeng

2018-01-01

A scheme is proposed to realize the all-optical phase regeneration of four-channel quadrature phase shift keying (QPSK) signal based on phase-sensitive amplification. By utilizing conjugate pump and common pump in a highly nonlinear optical fiber, degenerate four-wave mixing process is observed, and QPSK signals are regenerated. The number of waves is reduced to decrease the cross talk caused by undesired nonlinear interaction during the coherent superposition process. In addition, to avoid the effect of overlapping frequency, frequency spans between pumps and signals are set to be nonintegral multiples. Optical signal-to-noise ratio improvement is validated by bit error rate measurements. Compared with single-channel regeneration, multichannel regeneration brings 0.4-dB OSNR penalty when the value of BER is 10-3, which shows the cross talk in regeneration process is negligible.

A Location Method Using Sensor Arrays for Continuous Gas Leakage in Integrally Stiffened Plates Based on the Acoustic Characteristics of the Stiffener

PubMed Central

Bian, Xu; Li, Yibo; Feng, Hao; Wang, Jiaqiang; Qi, Lei; Jin, Shijiu

2015-01-01

This paper proposes a continuous leakage location method based on the ultrasonic array sensor, which is specific to continuous gas leakage in a pressure container with an integral stiffener. This method collects the ultrasonic signals generated from the leakage hole through the piezoelectric ultrasonic sensor array, and analyzes the space-time correlation of every collected signal in the array. Meanwhile, it combines with the method of frequency compensation and superposition in time domain (SITD), based on the acoustic characteristics of the stiffener, to obtain a high-accuracy location result on the stiffener wall. According to the experimental results, the method successfully solves the orientation problem concerning continuous ultrasonic signals generated from leakage sources, and acquires high accuracy location information on the leakage source using a combination of multiple sets of orienting results. The mean value of location absolute error is 13.51 mm on the one-square-meter plate with an integral stiffener (4 mm width; 20 mm height; 197 mm spacing), and the maximum location absolute error is generally within a ±25 mm interval. PMID:26404316

B97-3c: A revised low-cost variant of the B97-D density functional method

NASA Astrophysics Data System (ADS)

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

2018-02-01

A revised version of the well-established B97-D density functional approximation with general applicability for chemical properties of large systems is proposed. Like B97-D, it is based on Becke's power-series ansatz from 1997 and is explicitly parametrized by including the standard D3 semi-classical dispersion correction. The orbitals are expanded in a modified valence triple-zeta Gaussian basis set, which is available for all elements up to Rn. Remaining basis set errors are mostly absorbed in the modified B97 parametrization, while an established atom-pairwise short-range potential is applied to correct for the systematically too long bonds of main group elements which are typical for most semi-local density functionals. The new composite scheme (termed B97-3c) completes the hierarchy of "low-cost" electronic structure methods, which are all mainly free of basis set superposition error and account for most interactions in a physically sound and asymptotically correct manner. B97-3c yields excellent molecular and condensed phase geometries, similar to most hybrid functionals evaluated in a larger basis set expansion. Results on the comprehensive GMTKN55 energy database demonstrate its good performance for main group thermochemistry, kinetics, and non-covalent interactions, when compared to functionals of the same class. This also transfers to metal-organic reactions, which is a major area of applicability for semi-local functionals. B97-3c can be routinely applied to hundreds of atoms on a single processor and we suggest it as a robust computational tool, in particular, for more strongly correlated systems where our previously published "3c" schemes might be problematic.

How to compute isomerization energies of organic molecules with quantum chemical methods.

PubMed

Grimme, Stefan; Steinmetz, Marc; Korth, Martin

2007-03-16

The reaction energies for 34 typical organic isomerizations including oxygen and nitrogen heteroatoms are investigated with modern quantum chemical methods that have the perspective of also being applicable to large systems. The experimental reaction enthalpies are corrected for vibrational and thermal effects, and the thus derived "experimental" reaction energies are compared to corresponding theoretical data. A series of standard AO basis sets in combination with second-order perturbation theory (MP2, SCS-MP2), conventional density functionals (e.g., PBE, TPSS, B3-LYP, MPW1K, BMK), and new perturbative functionals (B2-PLYP, mPW2-PLYP) are tested. In three cases, obvious errors of the experimental values could be detected, and accurate coupled-cluster [CCSD(T)] reference values have been used instead. It is found that only triple-zeta quality AO basis sets provide results close enough to the basis set limit and that sets like the popular 6-31G(d) should be avoided in accurate work. Augmentation of small basis sets with diffuse functions has a notable effect in B3-LYP calculations that is attributed to intramolecular basis set superposition error and covers basic deficiencies of the functional. The new methods based on perturbation theory (SCS-MP2, X2-PLYP) are found to be clearly superior to many other approaches; that is, they provide mean absolute deviations of less than 1.2 kcal mol-1 and only a few (<10%) outliers. The best performance in the group of conventional functionals is found for the highly parametrized BMK hybrid meta-GGA. Contrary to accepted opinion, hybrid density functionals offer no real advantage over simple GGAs. For reasonably large AO basis sets, results of poor quality are obtained with the popular B3-LYP functional that cannot be recommended for thermochemical applications in organic chemistry. The results of this study are complementary to often used benchmarks based on atomization energies and should guide chemists in their search for accurate and efficient computational thermochemistry methods.

Cooperative Roles of Charge Transfer and Dispersion Terms in Hydrogen-Bonded Networks of (H2O)n, n = 6, 11, and 16

DOE Office of Scientific and Technical Information (OSTI.GOV)

Iwata, Suehiro; Bandyopadhyay, Pradipta; Xantheas, Sotiris S.

The perturbation expansion based on the locally-projected molecular orbital (LPMO PT) was applied to the study of the hydrogenbonded networks of water clusters with up to 16 molecules. Utilizing the local nature of the occupied and excited MOs on each monomer, the chargetransfer and dispersion terms are evaluated for every pair of molecules. The two terms are strongly correlated with each other for the hydrogen-bonded pairs. The strength of the hydrogen bonds in the clusters is further classified by the types of the hydrogen donor and acceptor water molecules. The relative energies evaluated with th LPMO PT among the isomersmore » of (H2O)6, (H2O)11, and (H2O)16 agree very well with those obtained from CCSD(T) calculations with large basis sets. The binding energy of the LPMO PT is approximately free of the basis set superposition errors caused both by the orbital basis inconsistency and by the configuration basis inconsistency.« less

Interaction of monovalent cations with acetonitrile

NASA Astrophysics Data System (ADS)

Černušák, Ivan; Aranyosiová, Monika; Vollárová, Ol'ga; Velič, Dušan; Kirdajová, Ol'ga; Benko, Ján

Solvation of monovalent cations (Me+) of alkali metals=Na+, K+, Rb+, and Cs+, coinage metals=Cu+, Ag+, Au+, and p-block elements Ga+, In+, and Tl+ with acetonitrile was studied by means of ab initio calculations and time-of-flight secondary ion mass spectrometry (TOF-SIMS). The intermolecular interactions in the complexes Me+···CH3CN were investigated using the coupled clusters theory including single, double, and noniterative triple substitutions (CCSD(T)) in conjunction with the Pol and Pol-dk basis sets. The binding energies of these donor-acceptor complexes were estimated; taking into account the basis set superposition error, zero-point vibrations, correlation contribution, and scalar relativistic corrections. The theoretical ΔG0298 K values based on CCSD(T)/Pol and/or CCSD(T)/Pol-dk binding energies correlated well with experimental transfer Gibbs energies (from water to acetonitrile) for the series of cations. In the case of Au monocation, relativistic correction turned out to be extremely important. Composition of the complex of Ag+ and Na+ with acetonitrile was determined by using SIMS supporting both theoretical and experimental transfer Gibbs energies.

Twisted light transmission over 143 km

PubMed Central

Krenn, Mario; Handsteiner, Johannes; Fink, Matthias; Fickler, Robert; Ursin, Rupert; Zeilinger, Anton

2016-01-01

Spatial modes of light can potentially carry a vast amount of information, making them promising candidates for both classical and quantum communication. However, the distribution of such modes over large distances remains difficult. Intermodal coupling complicates their use with common fibers, whereas free-space transmission is thought to be strongly influenced by atmospheric turbulence. Here, we show the transmission of orbital angular momentum modes of light over a distance of 143 km between two Canary Islands, which is 50× greater than the maximum distance achieved previously. As a demonstration of the transmission quality, we use superpositions of these modes to encode a short message. At the receiver, an artificial neural network is used for distinguishing between the different twisted light superpositions. The algorithm is able to identify different mode superpositions with an accuracy of more than 80% up to the third mode order and decode the transmitted message with an error rate of 8.33%. Using our data, we estimate that the distribution of orbital angular momentum entanglement over more than 100 km of free space is feasible. Moreover, the quality of our free-space link can be further improved by the use of state-of-the-art adaptive optics systems. PMID:27856744

Twisted light transmission over 143 km

NASA Astrophysics Data System (ADS)

Krenn, Mario; Handsteiner, Johannes; Fink, Matthias; Fickler, Robert; Ursin, Rupert; Malik, Mehul; Zeilinger, Anton

2016-11-01

Spatial modes of light can potentially carry a vast amount of information, making them promising candidates for both classical and quantum communication. However, the distribution of such modes over large distances remains difficult. Intermodal coupling complicates their use with common fibers, whereas free-space transmission is thought to be strongly influenced by atmospheric turbulence. Here, we show the transmission of orbital angular momentum modes of light over a distance of 143 km between two Canary Islands, which is 50× greater than the maximum distance achieved previously. As a demonstration of the transmission quality, we use superpositions of these modes to encode a short message. At the receiver, an artificial neural network is used for distinguishing between the different twisted light superpositions. The algorithm is able to identify different mode superpositions with an accuracy of more than 80% up to the third mode order and decode the transmitted message with an error rate of 8.33%. Using our data, we estimate that the distribution of orbital angular momentum entanglement over more than 100 km of free space is feasible. Moreover, the quality of our free-space link can be further improved by the use of state-of-the-art adaptive optics systems.

Twisted light transmission over 143 km.

PubMed

Krenn, Mario; Handsteiner, Johannes; Fink, Matthias; Fickler, Robert; Ursin, Rupert; Malik, Mehul; Zeilinger, Anton

2016-11-29

Spatial modes of light can potentially carry a vast amount of information, making them promising candidates for both classical and quantum communication. However, the distribution of such modes over large distances remains difficult. Intermodal coupling complicates their use with common fibers, whereas free-space transmission is thought to be strongly influenced by atmospheric turbulence. Here, we show the transmission of orbital angular momentum modes of light over a distance of 143 km between two Canary Islands, which is 50× greater than the maximum distance achieved previously. As a demonstration of the transmission quality, we use superpositions of these modes to encode a short message. At the receiver, an artificial neural network is used for distinguishing between the different twisted light superpositions. The algorithm is able to identify different mode superpositions with an accuracy of more than 80% up to the third mode order and decode the transmitted message with an error rate of 8.33%. Using our data, we estimate that the distribution of orbital angular momentum entanglement over more than 100 km of free space is feasible. Moreover, the quality of our free-space link can be further improved by the use of state-of-the-art adaptive optics systems.

Tomography of a displacement photon counter for discrimination of single-rail optical qubits

NASA Astrophysics Data System (ADS)

Izumi, Shuro; Neergaard-Nielsen, Jonas S.; Andersen, Ulrik L.

2018-04-01

We investigate the performance of a detection strategy composed of a displacement operation and a photon counter, which is known as a beneficial tool in optical coherent communications, to the quantum state discrimination of the two superpositions of vacuum and single photon states corresponding to the {\\hat{σ }}x eigenstates in the single-rail encoding of photonic qubits. We experimentally characterize the detection strategy in vacuum-single photon two-dimensional space using quantum detector tomography and evaluate the achievable discrimination error probability from the reconstructed measurement operators. We furthermore derive the minimum error rate obtainable with Gaussian transformations and homodyne detection. Our proof-of-principle experiment shows that the proposed scheme can achieve a discrimination error surpassing homodyne detection.

Classification of ligand molecules in PDB with graph match-based structural superposition.

PubMed

Shionyu-Mitsuyama, Clara; Hijikata, Atsushi; Tsuji, Toshiyuki; Shirai, Tsuyoshi

2016-12-01

The fast heuristic graph match algorithm for small molecules, COMPLIG, was improved by adding a structural superposition process to verify the atom-atom matching. The modified method was used to classify the small molecule ligands in the Protein Data Bank (PDB) by their three-dimensional structures, and 16,660 types of ligands in the PDB were classified into 7561 clusters. In contrast, a classification by a previous method (without structure superposition) generated 3371 clusters from the same ligand set. The characteristic feature in the current classification system is the increased number of singleton clusters, which contained only one ligand molecule in a cluster. Inspections of the singletons in the current classification system but not in the previous one implied that the major factors for the isolation were differences in chirality, cyclic conformations, separation of substructures, and bond length. Comparisons between current and previous classification systems revealed that the superposition-based classification was effective in clustering functionally related ligands, such as drugs targeted to specific biological processes, owing to the strictness of the atom-atom matching.

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

PubMed Central

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

2011-01-01

We evaluate the performance of nine functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-DFT molecular orbital calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise corrected PES. The calculated ΔE's with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, due to error compensation, the smaller basis sets gave the best results (in comparison to experimental and high level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. Since many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: 1) D95(d,p) with B3LYP, B97D, M06 or MPWB1k; 2) 6-311G(d,p) with B3LYP; 3) D95++(d,p) with B3LYP, B97D or MPWB1K; 4)6-311++G(d,p) with B3LYP or B97D; and 5) aug-cc-pVDZ with M05-2X, M06-2X or X3LYP. PMID:21328398

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

PubMed

Plumley, Joshua A; Dannenberg, J J

2011-06-01

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

A novel algorithm for the calculation of physical and biological irradiation quantities in scanned ion beam therapy: the beamlet superposition approach

NASA Astrophysics Data System (ADS)

Russo, G.; Attili, A.; Battistoni, G.; Bertrand, D.; Bourhaleb, F.; Cappucci, F.; Ciocca, M.; Mairani, A.; Milian, F. M.; Molinelli, S.; Morone, M. C.; Muraro, S.; Orts, T.; Patera, V.; Sala, P.; Schmitt, E.; Vivaldo, G.; Marchetto, F.

2016-01-01

The calculation algorithm of a modern treatment planning system for ion-beam radiotherapy should ideally be able to deal with different ion species (e.g. protons and carbon ions), to provide relative biological effectiveness (RBE) evaluations and to describe different beam lines. In this work we propose a new approach for ion irradiation outcomes computations, the beamlet superposition (BS) model, which satisfies these requirements. This model applies and extends the concepts of previous fluence-weighted pencil-beam algorithms to quantities of radiobiological interest other than dose, i.e. RBE- and LET-related quantities. It describes an ion beam through a beam-line specific, weighted superposition of universal beamlets. The universal physical and radiobiological irradiation effect of the beamlets on a representative set of water-like tissues is evaluated once, coupling the per-track information derived from FLUKA Monte Carlo simulations with the radiobiological effectiveness provided by the microdosimetric kinetic model and the local effect model. Thanks to an extension of the superposition concept, the beamlet irradiation action superposition is applicable for the evaluation of dose, RBE and LET distributions. The weight function for the beamlets superposition is derived from the beam phase space density at the patient entrance. A general beam model commissioning procedure is proposed, which has successfully been tested on the CNAO beam line. The BS model provides the evaluation of different irradiation quantities for different ions, the adaptability permitted by weight functions and the evaluation speed of analitical approaches. Benchmarking plans in simple geometries and clinical plans are shown to demonstrate the model capabilities.

Improved scatter correction using adaptive scatter kernel superposition

NASA Astrophysics Data System (ADS)

Sun, M.; Star-Lack, J. M.

2010-11-01

Accurate scatter correction is required to produce high-quality reconstructions of x-ray cone-beam computed tomography (CBCT) scans. This paper describes new scatter kernel superposition (SKS) algorithms for deconvolving scatter from projection data. The algorithms are designed to improve upon the conventional approach whose accuracy is limited by the use of symmetric kernels that characterize the scatter properties of uniform slabs. To model scatter transport in more realistic objects, nonstationary kernels, whose shapes adapt to local thickness variations in the projection data, are proposed. Two methods are introduced: (1) adaptive scatter kernel superposition (ASKS) requiring spatial domain convolutions and (2) fast adaptive scatter kernel superposition (fASKS) where, through a linearity approximation, convolution is efficiently performed in Fourier space. The conventional SKS algorithm, ASKS, and fASKS, were tested with Monte Carlo simulations and with phantom data acquired on a table-top CBCT system matching the Varian On-Board Imager (OBI). All three models accounted for scatter point-spread broadening due to object thickening, object edge effects, detector scatter properties and an anti-scatter grid. Hounsfield unit (HU) errors in reconstructions of a large pelvis phantom with a measured maximum scatter-to-primary ratio over 200% were reduced from -90 ± 58 HU (mean ± standard deviation) with no scatter correction to 53 ± 82 HU with SKS, to 19 ± 25 HU with fASKS and to 13 ± 21 HU with ASKS. HU accuracies and measured contrast were similarly improved in reconstructions of a body-sized elliptical Catphan phantom. The results show that the adaptive SKS methods offer significant advantages over the conventional scatter deconvolution technique.

New class of photonic quantum error correction codes

NASA Astrophysics Data System (ADS)

Silveri, Matti; Michael, Marios; Brierley, R. T.; Salmilehto, Juha; Albert, Victor V.; Jiang, Liang; Girvin, S. M.

We present a new class of quantum error correction codes for applications in quantum memories, communication and scalable computation. These codes are constructed from a finite superposition of Fock states and can exactly correct errors that are polynomial up to a specified degree in creation and destruction operators. Equivalently, they can perform approximate quantum error correction to any given order in time step for the continuous-time dissipative evolution under these errors. The codes are related to two-mode photonic codes but offer the advantage of requiring only a single photon mode to correct loss (amplitude damping), as well as the ability to correct other errors, e.g. dephasing. Our codes are also similar in spirit to photonic ''cat codes'' but have several advantages including smaller mean occupation number and exact rather than approximate orthogonality of the code words. We analyze how the rate of uncorrectable errors scales with the code complexity and discuss the unitary control for the recovery process. These codes are realizable with current superconducting qubit technology and can increase the fidelity of photonic quantum communication and memories.

Long-distance measurement-device-independent quantum key distribution with coherent-state superpositions.

PubMed

Yin, H-L; Cao, W-F; Fu, Y; Tang, Y-L; Liu, Y; Chen, T-Y; Chen, Z-B

2014-09-15

Measurement-device-independent quantum key distribution (MDI-QKD) with decoy-state method is believed to be securely applied to defeat various hacking attacks in practical quantum key distribution systems. Recently, the coherent-state superpositions (CSS) have emerged as an alternative to single-photon qubits for quantum information processing and metrology. Here, in this Letter, CSS are exploited as the source in MDI-QKD. We present an analytical method that gives two tight formulas to estimate the lower bound of yield and the upper bound of bit error rate. We exploit the standard statistical analysis and Chernoff bound to perform the parameter estimation. Chernoff bound can provide good bounds in the long-distance MDI-QKD. Our results show that with CSS, both the security transmission distance and secure key rate are significantly improved compared with those of the weak coherent states in the finite-data case.

Performance Analysis of Diversity-Controlled Multi-User Superposition Transmission for 5G Wireless Networks

PubMed Central

Yeom, Jeong Seon; Jung, Bang Chul; Jin, Hu

2018-01-01

In this paper, we propose a novel low-complexity multi-user superposition transmission (MUST) technique for 5G downlink networks, which allows multiple cell-edge users to be multiplexed with a single cell-center user. We call the proposed technique diversity-controlled MUST technique since the cell-center user enjoys the frequency diversity effect via signal repetition over multiple orthogonal frequency division multiplexing (OFDM) sub-carriers. We assume that a base station is equipped with a single antenna but users are equipped with multiple antennas. In addition, we assume that the quadrature phase shift keying (QPSK) modulation is used for users. We mathematically analyze the bit error rate (BER) of both cell-edge users and cell-center users, which is the first theoretical result in the literature to the best of our knowledge. The mathematical analysis is validated through extensive link-level simulations. PMID:29439413

Performance Analysis of Diversity-Controlled Multi-User Superposition Transmission for 5G Wireless Networks.

PubMed

Yeom, Jeong Seon; Chu, Eunmi; Jung, Bang Chul; Jin, Hu

2018-02-10

In this paper, we propose a novel low-complexity multi-user superposition transmission (MUST) technique for 5G downlink networks, which allows multiple cell-edge users to be multiplexed with a single cell-center user. We call the proposed technique diversity-controlled MUST technique since the cell-center user enjoys the frequency diversity effect via signal repetition over multiple orthogonal frequency division multiplexing (OFDM) sub-carriers. We assume that a base station is equipped with a single antenna but users are equipped with multiple antennas. In addition, we assume that the quadrature phase shift keying (QPSK) modulation is used for users. We mathematically analyze the bit error rate (BER) of both cell-edge users and cell-center users, which is the first theoretical result in the literature to the best of our knowledge. The mathematical analysis is validated through extensive link-level simulations.

The Evolution and Development of Neural Superposition

PubMed Central

Agi, Egemen; Langen, Marion; Altschuler, Steven J.; Wu, Lani F.; Zimmermann, Timo

2014-01-01

Visual systems have a rich history as model systems for the discovery and understanding of basic principles underlying neuronal connectivity. The compound eyes of insects consist of up to thousands of small unit eyes that are connected by photoreceptor axons to set up a visual map in the brain. The photoreceptor axon terminals thereby represent neighboring points seen in the environment in neighboring synaptic units in the brain. Neural superposition is a special case of such a wiring principle, where photoreceptors from different unit eyes that receive the same input converge upon the same synaptic units in the brain. This wiring principle is remarkable, because each photoreceptor in a single unit eye receives different input and each individual axon, among thousands others in the brain, must be sorted together with those few axons that have the same input. Key aspects of neural superposition have been described as early as 1907. Since then neuroscientists, evolutionary and developmental biologists have been fascinated by how such a complicated wiring principle could evolve, how it is genetically encoded, and how it is developmentally realized. In this review article, we will discuss current ideas about the evolutionary origin and developmental program of neural superposition. Our goal is to identify in what way the special case of neural superposition can help us answer more general questions about the evolution and development of genetically “hard-wired” synaptic connectivity in the brain. PMID:24912630

The evolution and development of neural superposition.

PubMed

Agi, Egemen; Langen, Marion; Altschuler, Steven J; Wu, Lani F; Zimmermann, Timo; Hiesinger, Peter Robin

2014-01-01

Visual systems have a rich history as model systems for the discovery and understanding of basic principles underlying neuronal connectivity. The compound eyes of insects consist of up to thousands of small unit eyes that are connected by photoreceptor axons to set up a visual map in the brain. The photoreceptor axon terminals thereby represent neighboring points seen in the environment in neighboring synaptic units in the brain. Neural superposition is a special case of such a wiring principle, where photoreceptors from different unit eyes that receive the same input converge upon the same synaptic units in the brain. This wiring principle is remarkable, because each photoreceptor in a single unit eye receives different input and each individual axon, among thousands others in the brain, must be sorted together with those few axons that have the same input. Key aspects of neural superposition have been described as early as 1907. Since then neuroscientists, evolutionary and developmental biologists have been fascinated by how such a complicated wiring principle could evolve, how it is genetically encoded, and how it is developmentally realized. In this review article, we will discuss current ideas about the evolutionary origin and developmental program of neural superposition. Our goal is to identify in what way the special case of neural superposition can help us answer more general questions about the evolution and development of genetically "hard-wired" synaptic connectivity in the brain.

RigFit: a new approach to superimposing ligand molecules.

PubMed

Lemmen, C; Hiller, C; Lengauer, T

1998-09-01

If structural knowledge of a receptor under consideration is lacking, drug design approaches focus on similarity or dissimilarity analysis of putative ligands. In this context the mutual ligand superposition is of utmost importance. Methods that are rapid enough to facilitate interactive usage, that allow to process sets of conformers and that enable database screening are of special interest here. The ability to superpose molecular fragments instead of entire molecules has proven to be helpful too. The RIGFIT approach meets these requirements and has several additional advantages. In three distinct test applications, we evaluated how closely we can approximate the observed relative orientation for a set of known crystal structures, we employed RIGFIT as a fragment placement procedure, and we performed a fragment-based database screening. The run time of RIGFIT can be traded off against its accuracy. To be competitive in accuracy with another state-of-the-art alignment tool, with which we compare our method explicitly, computing times of about 6 s per superposition on a common day workstation are required. If longer run times can be afforded the accuracy increases significantly. RIGFIT is part of the flexible superposition software FLEXS which can be accessed on the WWW [http:/(/)cartan.gmd.de/FlexS].

Optimal Superpositioning of Flexible Molecule Ensembles

PubMed Central

Gapsys, Vytautas; de Groot, Bert L.

2013-01-01

Analysis of the internal dynamics of a biological molecule requires the successful removal of overall translation and rotation. Particularly for flexible or intrinsically disordered peptides, this is a challenging task due to the absence of a well-defined reference structure that could be used for superpositioning. In this work, we started the analysis with a widely known formulation of an objective for the problem of superimposing a set of multiple molecules as variance minimization over an ensemble. A negative effect of this superpositioning method is the introduction of ambiguous rotations, where different rotation matrices may be applied to structurally similar molecules. We developed two algorithms to resolve the suboptimal rotations. The first approach minimizes the variance together with the distance of a structure to a preceding molecule in the ensemble. The second algorithm seeks for minimal variance together with the distance to the nearest neighbors of each structure. The newly developed methods were applied to molecular-dynamics trajectories and normal-mode ensembles of the Aβ peptide, RS peptide, and lysozyme. These new (to our knowledge) superpositioning methods combine the benefits of variance and distance between nearest-neighbor(s) minimization, providing a solution for the analysis of intrinsic motions of flexible molecules and resolving ambiguous rotations. PMID:23332072

Estimation of strength in different extra Watson-Crick hydrogen bonds in DNA double helices through quantum chemical studies.

PubMed

Bandyopadhyay, D; Bhattacharyya, D

2006-10-15

It was shown earlier, from database analysis, model building studies, and molecular dynamics simulations that formation of cross-strand bifurcated or Extra Watson-Crick hydrogen (EWC) bonds between successive base pairs may lead to extra rigidity to DNA double helices of certain sequences. The strengths of these hydrogen bonds are debatable, however, as they do not have standard linear geometry criterion. We have therefore carried out detailed ab initio quantum chemical studies using RHF/6-31G(2d,2p) and B3LYP/6-31G(2p,2d) basis sets to determine strengths of several bent hydrogen bonds with different donor and acceptors. Interaction energy calculations, corrected for the basis set superposition errors, suggest that N-H...O type bent EWC hydrogen bonds are possible along same strands or across the strands between successive base pairs, leading to significant stability (ca. 4-9 kcal/mol). The N-H...N and C-H...O type interactions, however, are not so stabilizing. Hence, consideration of EWC N-H...O H-bonds can lead to a better understanding of DNA sequence directed structural features. Copyright (c) 2006 Wiley Periodicals, Inc.

High level theoretical study of benzene-halide adducts: the importance of C-H-anion hydrogen bonding.

PubMed

Coletti, Cecilia; Re, Nazzareno

2009-02-26

High level ab initio calculations were performed on the interaction of halide anions (F(-), Cl(-), Br(-), and I(-)) to benzene. For these systems recent experimental and theoretical data are rather scarce, in spite of their growingly acknowledged importance for binding in complex biological systems. We have thus explored the complete basis set limit and the effect of counterpoise basis set superposition error corrections on the minimum geometries and energies of benzene-halide adducts in their possible interaction modes. The binding energy and enthalpy values (ranging from -15.3 kcal/mol for fluoride to -6.1 kcal/mol for iodide) show that the hydrogen bonding occurring in these complexes cannot be described as a weak interaction. We have furthermore investigated the topology of the minima and of other selected sections of the potential energy surface, so to gain further insight on the nature of the halide-benzene interaction. In particular, the geometry corresponding to the C(6v) symmetry, although being overall repulsive, has displayed the unprecedented presence of a small flex (a minimum in C(6v) symmetry) with interaction energy close to zero or slightly attractive.

Higher-order quantum entanglement

NASA Technical Reports Server (NTRS)

Zeilinger, Anton; Horne, Michael A.; Greenberger, Daniel M.

1992-01-01

In quantum mechanics, the general state describing two or more particles is a linear superposition of product states. Such a superposition is called entangled if it cannot be factored into just one product. When only two particles are entangled, the stage is set for Einstein-Podolsky-Rosen (EPR) discussions and Bell's proof that the EPR viewpoint contradicts quantum mechanics. If more than two particles are involved, new possibilities and phenomena arise. For example, the Greenberger, Horne, and Zeilinger (GHZ) disproof of EPR applies. Furthermore, as we point out, with three or more particles even entanglement itself can be an entangled property.

Performance of local correlation methods for halogen bonding: The case of Br{sub 2}–(H{sub 2}O){sub n},n = 4,5 clusters and Br{sub 2}@5{sup 12}6{sup 2} clathrate cage

DOE Office of Scientific and Technical Information (OSTI.GOV)

Batista-Romero, Fidel A.; Bernal-Uruchurtu, Margarita I.; Hernández-Lamoneda, Ramón, E-mail: ramon@uaem.mx

The performance of local correlation methods is examined for the interactions present in clusters of bromine with water where the combined effect of hydrogen bonding (HB), halogen bonding (XB), and hydrogen-halogen (HX) interactions lead to many interesting properties. Local methods reproduce all the subtleties involved such as many-body effects and dispersion contributions provided that specific methodological steps are followed. Additionally, they predict optimized geometries that are nearly free of basis set superposition error that lead to improved estimates of spectroscopic properties. Taking advantage of the local correlation energy partitioning scheme, we compare the different interaction environments present in small clustersmore » and those inside the 5{sup 12}6{sup 2} clathrate cage. This analysis allows a clear identification of the reasons supporting the use of local methods for large systems where non-covalent interactions play a key role.« less

A variation-perturbation method for atomic and molecular interactions. I - Theory. II - The interaction potential and van der Waals molecule for Ne-HF

NASA Astrophysics Data System (ADS)

Gallup, G. A.; Gerratt, J.

1985-09-01

The van der Waals energy between the two parts of a system is a very small fraction of the total electronic energy. In such cases, calculations have been based on perturbation theory. However, such an approach involves certain difficulties. For this reason, van der Waals energies have also been directly calculated from total energies. But such a method has definite limitations as to the size of systems which can be treated, and recently ab initio calculations have been combined with damped semiempirical long-range dispersion potentials to treat larger systems. In this procedure, large basis set superposition errors occur, which must be removed by the counterpoise method. The present investigation is concerned with an approach which is intermediate between the previously considered procedures. The first step in the new approach involves a variational calculation based upon valence bond functions. The procedure includes also the optimization of excited orbitals, and an approximation of atomic integrals and Hamiltonian matrix elements.

Stratigraphy of the south polar region of Ganymede

NASA Technical Reports Server (NTRS)

Dehon, R. A.

1987-01-01

A preliminary assessment is made of the stratigraphy and geology in the south polar region of the Jovian satellite, Ganymede. Geologic mapping is based on inspection of Voyager images and compilation on an airbrush base map at a scale of 1:5M. Illumination and resolution vary greatly in the region. Approximately half of the quadripole is beyond the terminator. Low angle illumination over a large part of the area precludes distinction of some units by albedo characteristics. Several types of grooved terrain and groove related terrain occur in the southern polar region. Grooves typically occur in straight to curvilinear sets or lanes. Bright lanes and grooved lanes intersect at high angles outlining polygons of dark cratered terrain. Groove sets exhibit a range of ages as shown by superposition or truncation and by crater superposition ages.

A converged calculation of the energy barrier to internal rotation in the ethylene-sulfur dioxide dimer

NASA Astrophysics Data System (ADS)

Resende, Stella M.; De Almeida, Wagner B.; van Duijneveldt-van de Rijdt, Jeanne G. C. M.; van Duijneveldt, Frans B.

2001-08-01

Geometrical parameters for the equilibrium (MIN) and lowest saddle-point (TS) geometries of the C2H4⋯SO2 dimer, and the corresponding binding energies, were calculated using the Hartree-Fock and correlated levels of ab initio theory, in basis sets ranging from the D95(d,p) double-zeta basis set to the aug-cc-pVQZ correlation consistent basis set. An assessment of the effect of the basis set superposition error (BSSE) on these results was made. The dissociation energy from the lowest vibrational state was estimated to be 705±100 cm-1 at the basis set limit, which is well within the range expected from experiment. The barrier to internal rotation was found to be 53±5 cm-1, slightly higher than the (revised) experimental result of 43 cm-1, probably due to zero-point vibrational effects. Our results clearly show that, in direct contrast with recent ideas, the BSSE correction affects differentially the MIN and TS binding energies and so has to be included in the calculation of small energy barriers such as that in the C2H4⋯SO2 dimer. Previous reports of positive MP2 frozen-core binding energies for this complex in basis D95(d,p) are confirmed. The anomalies are shown to be an artifact arising from an incorrect removal of virtual orbitals by the default frozen-core option in the GAUSSIAN program.

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mardirossian, Narbe; Head-Gordon, Martin

2013-08-22

For a set of eight equilibrium intermolecular complexes, it is discovered in this paper that the basis set limit (BSL) cannot be reached by aug-cc-pV5Z for three of the Minnesota density functionals: M06-L, M06-HF, and M11-L. In addition, the M06 and M11 functionals exhibit substantial, but less severe, difficulties in reaching the BSL. By using successively finer grids, it is demonstrated that this issue is not related to the numerical integration of the exchange-correlation functional. In addition, it is shown that the difficulty in reaching the BSL is not a direct consequence of the structure of the augmented functions inmore » Dunning’s basis sets, since modified augmentation yields similar results. By using a very large custom basis set, the BSL appears to be reached for the HF dimer for all of the functionals. As a result, it is concluded that the difficulties faced by several of the Minnesota density functionals are related to an interplay between the form of these functionals and the structure of standard basis sets. It is speculated that the difficulty in reaching the basis set limit is related to the magnitude of the inhomogeneity correction factor (ICF) of the exchange functional. A simple modification of the M06-L exchange functional that systematically reduces the basis set superposition error (BSSE) for the HF dimer in the aug-cc-pVQZ basis set is presented, further supporting the speculation that the difficulty in reaching the BSL is caused by the magnitude of the exchange functional ICF. In conclusion, the BSSE is plotted with respect to the internuclear distance of the neon dimer for two of the examined functionals.« less

Phase retrieval in generalized optical interferometry systems.

PubMed

Farriss, Wesley E; Fienup, James R; Malhotra, Tanya; Vamivakas, A Nick

2018-02-05

Modal analysis of an optical field via generalized interferometry (GI) is a novel technique that treats said field as a linear superposition of transverse modes and recovers the amplitudes of modal weighting coefficients. We use phase retrieval by nonlinear optimization to recover the phase of these modal weighting coefficients. Information diversity increases the robustness of the algorithm by better constraining the solution. Additionally, multiple sets of random starting phase values assist the algorithm in overcoming local minima. The algorithm was able to recover nearly all coefficient phases for simulated fields consisting of up to 21 superpositioned Hermite Gaussian modes from simulated data and proved to be resilient to shot noise.

An integrated theoretical and experimental investigation of insensitive munition compounds adsorption on cellulose, cellulose triacetate, chitin and chitosan surfaces.

PubMed

Gurtowski, Luke A; Griggs, Chris S; Gude, Veera G; Shukla, Manoj K

2018-02-01

This manuscript reports results of combined computational chemistry and batch adsorption investigation of insensitive munition compounds, 2,4-dinitroanisole (DNAN), triaminotrinitrobenzene (TATB), 1,1-diamino-2,2-dinitroethene (FOX-7) and nitroguanidine (NQ), and traditional munition compound 2,4,6-trinitrotoluene (TNT) on the surfaces of cellulose, cellulose triacetate, chitin and chitosan biopolymers. Cellulose, cellulose triacetate, chitin and chitosan were modeled as trimeric form of the linear chain of 4 C 1 chair conformation of β-d-glucopyranos, its triacetate form, β-N-acetylglucosamine and D-glucosamine, respectively, in the 1➔4 linkage. Geometries were optimized at the M062X functional level of the density functional theory (DFT) using the 6-31G(d,p) basis set in the gas phase and in the bulk water solution using the conductor-like polarizable continuum model (CPCM) approach. The nature of potential energy surfaces of the optimized geometries were ascertained through the harmonic vibrational frequency analysis. The basis set superposition error (BSSE) corrected interaction energies were obtained using the 6-311G(d,p) basis set at the same theoretical level. The computed BSSE in the gas phase was used to correct interaction energy in the bulk water solution. Computed and experimental results regarding the ability of considered surfaces in adsorbing the insensitive munitions compounds are discussed. Copyright © 2017. Published by Elsevier B.V.

A cryogenic 'set-and-forget' deformable mirror

NASA Astrophysics Data System (ADS)

Trines, Robin; Janssen, Huub; Paalvast, Sander; Teuwen, Maurice; Brandl, Bernhard; Rodenhuis, Michiel

2016-07-01

This paper discusses the development, realization and initial characterization of a demonstrator for a cryogenic 'set and forget' deformable mirror. Many optical and cryogenic infrared instruments on modern very and extremely large telescopes aim at diffraction-limited performance and require total wave front errors in the order of 50 nanometers or less. At the same time, their complex optical functionality requires either a large number of spherical mirrors or several complex free-form mirrors. Due to manufacturing and alignment tolerances, each mirror contributes static aberrations to the wave front. Many of these aberrations are not known in the design phase and can only be measured once the system has been assembled. A 'set-and-forget' deformable mirror can be used to compensate for these aberrations, making it especially interesting for systems with complex free-form mirrors or cryogenic systems where access to iterative realignment is very difficult or time consuming. The mirror with an optical diameter of 200 mm is designed to correct wave front aberrations of up to 2 μm root-mean square (rms). The shape of the wave front is approximated by the first 15 Zernike modes. Finite element analysis of the mirror shows a theoretically possible reduction of the wave front error from 2 μm to 53 nm rms. To produce the desired shapes, the mirror surface is controlled by 19 identical actuator modules at the back of the mirror. The actuator modules use commercially available Piezo-Knob actuators with a high technology readiness level (TRL). These provide nanometer resolution at cryogenic temperatures combined with high positional stability, and allow for the system to be powered off once the desired shape is obtained. The stiff design provides a high resonance frequency (>200 Hz) to suppress external disturbances. A full-size demonstrator of the deformable mirror containing 6 actuators and 13 dummy actuators is realized and characterized. Measurement results show that the actuators can provide sufficient stroke to correct the 2 μm rms WFE. The resolution of the actuator influence functions is found to be 0.24 nm rms or better depending on the position of the actuator within the grid. Superposition of the actuator influence functions shows that a 2 μm rms WFE can be accurately corrected with a 38 nm fitting error. Due to the manufacturing method of the demonstrator an artificially large print-through error of 182 nm is observed. The main cause of this print-through error has been identified and will be reduced in future design iterations. After these design changes the system is expected to have a total residual error of less than 70 nm and offer diffraction limited performance (λ14) for wavelengths of 1 μm and above.

Analysis of Hydrogen Atom Abstraction from Ethylbenzene by an FeVO(TAML) Complex.

PubMed

Shen, Longzhu Q; Kundu, Soumen; Collins, Terrence J; Bominaar, Emile L

2017-04-17

It was shown previously (Chem. Eur. J. 2015, 21, 1803) that the rate of hydrogen atom abstraction, k, from ethylbenzene (EB) by TAML complex [Fe V (O)B*] - (1) in acetonitrile exhibits a large kinetic isotope effect (KIE ∼ 26) in the experimental range 233-243 K. The extrapolated tangents of ln(k/T) vs T -1 plots for EB-d 10 and EB gave a large, negative intercept difference, Int(EB) - Int(EB-d 10 ) = -34.5 J mol -1 K -1 for T -1 → 0, which is shown to be exclusively due to an isotopic mass effect on tunneling. A decomposition of the apparent activation barrier in terms of electronic, ZPE, thermal enthalpic, tunneling, and entropic contributions is presented. Tunneling corrections to ΔH ⧧ and ΔS ⧧ are estimated to be large. The DFT prediction, using functional B3LYP and basis set 6-311G, for the electronic contribution is significantly smaller than suggested by experiment. However, the agreement improves after correction for the basis set superposition error in the interaction between EB and 1. The kinetic model employed has been used to predict rate constants outside the experimental temperature range, which enabled us to compare the reactivity of 1 with those of other hydrogen abstracting complexes.

Superposition-free comparison and clustering of antibody binding sites: implications for the prediction of the nature of their antigen

PubMed Central

Di Rienzo, Lorenzo; Milanetti, Edoardo; Lepore, Rosalba; Olimpieri, Pier Paolo; Tramontano, Anna

2017-01-01

We describe here a superposition free method for comparing the surfaces of antibody binding sites based on the Zernike moments and show that they can be used to quickly compare and cluster sets of antibodies. The clusters provide information about the nature of the bound antigen that, when combined with a method for predicting the number of direct antibody antigen contacts, allows the discrimination between protein and non-protein binding antibodies with an accuracy of 76%. This is of relevance in several aspects of antibody science, for example to select the framework to be used for a combinatorial antibody library. PMID:28338016

A new modal superposition method for nonlinear vibration analysis of structures using hybrid mode shapes

NASA Astrophysics Data System (ADS)

Ferhatoglu, Erhan; Cigeroglu, Ender; Özgüven, H. Nevzat

2018-07-01

In this paper, a new modal superposition method based on a hybrid mode shape concept is developed for the determination of steady state vibration response of nonlinear structures. The method is developed specifically for systems having nonlinearities where the stiffness of the system may take different limiting values. Stiffness variation of these nonlinear systems enables one to define different linear systems corresponding to each value of the limiting equivalent stiffness. Moreover, the response of the nonlinear system is bounded by the confinement of these linear systems. In this study, a modal superposition method utilizing novel hybrid mode shapes which are defined as linear combinations of the modal vectors of the limiting linear systems is proposed to determine periodic response of nonlinear systems. In this method the response of the nonlinear system is written in terms of hybrid modes instead of the modes of the underlying linear system. This provides decrease of the number of modes that should be retained for an accurate solution, which in turn reduces the number of nonlinear equations to be solved. In this way, computational time for response calculation is directly curtailed. In the solution, the equations of motion are converted to a set of nonlinear algebraic equations by using describing function approach, and the numerical solution is obtained by using Newton's method with arc-length continuation. The method developed is applied on two different systems: a lumped parameter model and a finite element model. Several case studies are performed and the accuracy and computational efficiency of the proposed modal superposition method with hybrid mode shapes are compared with those of the classical modal superposition method which utilizes the mode shapes of the underlying linear system.

Decoherence of odd compass states in the phase-sensitive amplifying/dissipating environment

NASA Astrophysics Data System (ADS)

Dodonov, V. V.; Valverde, C.; Souza, L. S.; Baseia, B.

2016-08-01

We study the evolution of odd compass states (specific superpositions of four coherent states), governed by the standard master equation with phase-sensitive amplifying/attenuating terms, in the presence of a Hamiltonian describing a parametric degenerate linear amplifier. Explicit expressions for the time-dependent Wigner function are obtained. The time of disappearance of the so called ;sub-Planck structures; is calculated using the negative value of the Wigner function at the origin of phase space. It is shown that this value rapidly decreases during a short ;conventional interference degradation time; (CIDT), which is inversely proportional to the size of quantum superposition, provided the anti-Hermitian terms in the master equation are of the same order (or stronger) as the Hermitian ones (governing the parametric amplification). The CIDT is compared with the final positivization time (FPT), when the Wigner function becomes positive. It appears that the FPT does not depend on the size of superpositions, moreover, it can be much bigger in the amplifying media than in the attenuating ones. Paradoxically, strengthening the Hamiltonian part results in decreasing the CIDT, so that the CIDT almost does not depend on the size of superpositions in the asymptotical case of very weak reservoir coupling. We also analyze the evolution of the Mandel factor, showing that for some sets of parameters this factor remains significantly negative, even when the Wigner function becomes positive.

Modal Correction Method For Dynamically Induced Errors In Wind-Tunnel Model Attitude Measurements

NASA Technical Reports Server (NTRS)

Buehrle, R. D.; Young, C. P., Jr.

1995-01-01

This paper describes a method for correcting the dynamically induced bias errors in wind tunnel model attitude measurements using measured modal properties of the model system. At NASA Langley Research Center, the predominant instrumentation used to measure model attitude is a servo-accelerometer device that senses the model attitude with respect to the local vertical. Under smooth wind tunnel operating conditions, this inertial device can measure the model attitude with an accuracy of 0.01 degree. During wind tunnel tests when the model is responding at high dynamic amplitudes, the inertial device also senses the centrifugal acceleration associated with model vibration. This centrifugal acceleration results in a bias error in the model attitude measurement. A study of the response of a cantilevered model system to a simulated dynamic environment shows significant bias error in the model attitude measurement can occur and is vibration mode and amplitude dependent. For each vibration mode contributing to the bias error, the error is estimated from the measured modal properties and tangential accelerations at the model attitude device. Linear superposition is used to combine the bias estimates for individual modes to determine the overall bias error as a function of time. The modal correction model predicts the bias error to a high degree of accuracy for the vibration modes characterized in the simulated dynamic environment.

Hydrogen bonding in water clusters and their ionized counterparts.

PubMed

Neela, Y Indra; Mahadevi, A Subha; Sastry, G Narahari

2010-12-30

Ab initio and DFT computations were carried out on four distinct hydrogen-bonded arrangements of water clusters (H(2)O)(n), n = 2-20, represented as W1D, W2D, W2DH, and W3D. The variation in the strength of hydrogen bond as a function of the chain length is studied. In all the four cases, there is a substantial cooperative interaction, albeit in different degrees. The effect of basis set superposition error (BSSE) on the complexation energy of water clusters has been analyzed. Atoms in molecules (AIM) analysis performed to evaluate the nature of the hydrogen bonding shows a high correlation between hydrogen bond strength and the trends in complexation energy. Solvated water clusters exhibit lower complexation energies compared to corresponding gas-phase geometries on PCM (polarized continuum model) optimization. The feasibility of stripping an electron or addition of an electron increases dramatically as the cluster size increases. Although W3D caged structures are stable for neutral clusters, the helical W2DH arrangement appeared to be an optimal choice for its ionized counterparts.

Detection of 2,4-dinitrotoluene by graphene oxide: first principles study

NASA Astrophysics Data System (ADS)

Abdollahi, Hassan; Kari, Akbar; Samaeifar, Fatemeh

2018-05-01

The surface of graphene oxide (GO) with different oxidation level is widely used in gas sensing applications. Otherwise, detection of 2,4-dinitrotoluene (DNT) have been extensively attend as a high explosive and environmental sources by various methods. Atomic level modelling are widely employed to explain the sensing mechanism at a microscopic level. The present work is an attempt to apply density functional theory (DFT) to investigate the structural and electronic properties of GO and adsorption of oxygen atom and hydroxyl on graphene surface. The focus is on the adsorption mechanisms of DNT molecule on the GO monolayer surface to detect DNT molecule. The calculated adsorption energy of DNT molecule on the GO surface indicates physisorption mechanism with ‑0.7 eV adsorption energy. Moreover, basis-set superposition errors correction based on off site orbitals consideration leads to ‑0.4 eV adsorption energy which it is more in the physisorption regime. Consequently, the results could shed more light to design and fabrication an efficient DNT sensor based on GO layers.

Computer-assisted design and synthesis of molecularly imprinted polymers for selective extraction of acetazolamide from human plasma prior to its voltammetric determination.

PubMed

Khodadadian, Mehdi; Ahmadi, Farhad

2010-06-15

Molecularly imprinted polymers (MIPs) were computationally designed and synthesized for the selective extraction of a carbonic anhydrase inhibitor, i.e. acetazolamide (ACZ), from human plasma. Density functional theory (DFT) calculations were performed to study the intermolecular interactions in the pre-polymerization mixture and to find a suitable functional monomer in MIP preparation. The interaction energies were corrected for the basis set superposition error (BSSE) using the counterpoise (CP) correction. The polymerization solvent was simulated by means of polarizable continuum model (PCM). It was found that acrylamide (AAM) is the best candidate to prepare MIPs. To confirm the results of theoretical calculations, three MIPs were synthesized with different functional monomers and evaluated using Langmuir-Freundlich (LF) isotherm. The results indicated that the most homogeneous MIP with the highest number of binding sites is the MIP prepared by AAM. This polymer was then used as a selective adsorbent to develop a molecularly imprinted solid-phase extraction procedure followed by differential pulse voltammetry (MISPE-DPV) for clean-up and determination of ACZ in human plasma.

Computer-assisted design and synthesis of a highly selective smart adsorbent for extraction of clonazepam from human serum.

PubMed

Aqababa, Heydar; Tabandeh, Mehrdad; Tabatabaei, Meisam; Hasheminejad, Meisam; Emadi, Masoomeh

2013-01-01

A computational approach was applied to screen functional monomers and polymerization solvents for rational design of molecular imprinted polymers (MIPs) as smart adsorbents for solid-phase extraction of clonazepam (CLO) form human serum. The comparison of the computed binding energies of the complexes formed between the template and functional monomers was conducted. The primary computational results were corrected by taking into calculation both the basis set superposition error (BSSE) and the effect of the polymerization solvent using the counterpoise (CP) correction and the polarizable continuum model, respectively. Based on the theoretical calculations, trifluoromethyl acrylic acid (TFMAA) and acrylonitrile (ACN) were found as the best and the worst functional monomers, correspondingly. To test the accuracy of the computational results, three MIPs were synthesized by different functional monomers and their Langmuir-Freundlich (LF) isotherms were studied. The experimental results obtained confirmed the computational results and indicated that the MIP synthesized using TFMAA had the highest affinity for CLO in human serum despite the presence of a vast spectrum of ions. Copyright © 2012 Elsevier B.V. All rights reserved.

Comment on "Theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers"

NASA Astrophysics Data System (ADS)

Bonfanti, Matteo; Martinazzo, Rocco

2018-03-01

It is shown that the theoretical prediction of a transient magnetization in bilayer and multilayer graphene (M. Moaied et al., Phys. Rev. B 91, 155419 (2015), 10.1103/PhysRevB.91.155419) relies on an incorrect physical scenario for adsorption, namely, one in which H atoms adsorb barrierless on graphitic substrates and form a random adsorption pattern of monomers. Rather, according to experimental evidence, H atom sticking is an activated process, and adsorption is under kinetic control, largely ruled by a preferential sticking mechanism that leads to stable, nonmagnetic dimers at all but the smallest coverages (<0.004 ). Theory and experiments are reconciled by reconsidering the hydrogen atom adsorption energetics with the help of van der Waals-inclusive density functional calculations that properly account for the basis set superposition error. It is shown that today van der Waals-density functional theory predicts a shallow physisorption well that nicely agrees with available experimental data and suggests that the hydrogen atom adsorption barrier in graphene is 180 meV high, within ˜5 meV accuracy.

WHAEM: PROGRAM DOCUMENTATION FOR THE WELLHEAD ANALYTIC ELEMENT MODEL

EPA Science Inventory

The Wellhead Analytic Element Model (WhAEM) demonstrates a new technique for the definition of time-of-travel capture zones in relatively simple geohydrologic settings. he WhAEM package includes an analytic element model that uses superposition of (many) analytic solutions to gen...

DEMONSTRATION OF THE ANALYTIC ELEMENT METHOD FOR WELLHEAD PROTECTION

EPA Science Inventory

A new computer program has been developed to determine time-of-travel capture zones in relatively simple geohydrological settings. The WhAEM package contains an analytic element model that uses superposition of (many) closed form analytical solutions to generate a ground-water fl...

Magnetic-field sensing with quantum error detection under the effect of energy relaxation

NASA Astrophysics Data System (ADS)

Matsuzaki, Yuichiro; Benjamin, Simon

2017-03-01

A solid state spin is an attractive system with which to realize an ultrasensitive magnetic field sensor. A spin superposition state will acquire a phase induced by the target field, and we can estimate the field strength from this phase. Recent studies have aimed at improving sensitivity through the use of quantum error correction (QEC) to detect and correct any bit-flip errors that may occur during the sensing period. Here we investigate the performance of a two-qubit sensor employing QEC and under the effect of energy relaxation. Surprisingly, we find that the standard QEC technique to detect and recover from an error does not improve the sensitivity compared with the single-qubit sensors. This is a consequence of the fact that the energy relaxation induces both a phase-flip and a bit-flip noise where the former noise cannot be distinguished from the relative phase induced from the target fields. However, we have found that we can improve the sensitivity if we adopt postselection to discard the state when error is detected. Even when quantum error detection is moderately noisy, and allowing for the cost of the postselection technique, we find that this two-qubit system shows an advantage in sensing over a single qubit in the same conditions.

Protecting quantum information in superconducting circuits

NASA Astrophysics Data System (ADS)

Devoret, Michel

Can we prolong the coherence of a two-state manifold in a complex quantum system beyond the coherence of its longest-lived component? This question is the starting point in the construction of a scalable quantum computer. It translates in the search for processes that operate as some sort of Maxwell's demon and reliably correct the errors resulting from the coupling between qubits and their environment. The presentation will review recent experiments that test the dynamical protection by Josephson circuits of a logical qubit memory based on superpositions of particular coherent states of a superconducting resonator.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Steiner, Myles A.; Perl, E. E.; Geisz, J. F.

Here, we demonstrate that in solar cells with highly reflective back mirrors, the measured internal quantum efficiency exhibits a shift in bandgap relative to the measured external quantum efficiency. The shift arises from the fact that the measured reflectance at the front surface includes a superposition of waves reflecting from the front and back surfaces. We quantify the magnitude of the apparent shift and discuss the errors that can result in determination of quantities such as the photocurrent. Because of this apparent shift, it is important that the bandgap be determined from the external quantum efficiency.

Preparing Schrodinger cat states by parametric pumping

NASA Astrophysics Data System (ADS)

Leghtas, Zaki; Touzard, Steven; Pop, Ioan; Vlastakis, Brian; Zalys-Geller, Evan; Albert, Victor V.; Jiang, Liang; Frunzio, Luigi; Schoelkopf, Robert J.; Mirrahimi, Mazyar; Devoret, Michel H.

2014-03-01

Maintaining a quantum superposition state of light in a cavity has important applications for quantum error correction. We present an experimental protocol based on parametric pumping and Josephson circuits, which could prepare a Schrodinger cat state in a cavity. This is achieved by engineering a dissipative environment, which exchanges only pairs or quadruples of photons with our cavity mode. The dissipative nature of this preparation would lead to the observation of a dynamical Zeno effect, where the competition between a coherent drive and the dissipation reveals non trivial dynamics. Work supported by: IARPA, ARO, and NSF.

Motion Estimation Using the Single-row Superposition-type Planar Compound-like Eye

PubMed Central

Cheng, Chi-Cheng; Lin, Gwo-Long

2007-01-01

How can the compound eye of insects capture the prey so accurately and quickly? This interesting issue is explored from the perspective of computer vision instead of from the viewpoint of biology. The focus is on performance evaluation of noise immunity for motion recovery using the single-row superposition-type planar compound like eye (SPCE). The SPCE owns a special symmetrical framework with tremendous amount of ommatidia inspired by compound eye of insects. The noise simulates possible ambiguity of image patterns caused by either environmental uncertainty or low resolution of CCD devices. Results of extensive simulations indicate that this special visual configuration provides excellent motion estimation performance regardless of the magnitude of the noise. Even when the noise interference is serious, the SPCE is able to dramatically reduce errors of motion recovery of the ego-translation without any type of filters. In other words, symmetrical, regular, and multiple vision sensing devices of the compound-like eye have statistical averaging advantage to suppress possible noises. This discovery lays the basic foundation in terms of engineering approaches for the secret of the compound eye of insects.

Tolerance in the Ramsey interference of a trapped nanodiamond

NASA Astrophysics Data System (ADS)

Wan, C.; Scala, M.; Bose, S.; Frangeskou, A. C.; Rahman, ATM A.; Morley, G. W.; Barker, P. F.; Kim, M. S.

2016-04-01

In the scheme recently proposed by M. Scala et al. [Phys. Rev. Lett. 111, 180403 (2013), 10.1103/PhysRevLett.111.180403], a gravity-dependent phase shift is induced on the spin of a nitrogen-vacancy (NV) center in a trapped nanodiamond by the interaction between its magnetic moment and the quantized motion of the particle. This provides a way to detect spatial quantum superpositions by means of only spin measurements. Here, the effect of unwanted coupling with other motional degrees of freedom is considered, and we show that it does not affect the validity of the scheme. Both this coupling and the additional error source due to misalignment between the quantization axis of the NV center spin and the trapping axis are shown not to change the qualitative behavior of the system, so that a proof-of-principle experiment can be neatly performed. Our analysis, which shows that the scheme retains the important features of not requiring ground-state cooling and of being resistant to thermal fluctuations, can be useful for several schemes which have been proposed recently for testing macroscopic superpositions in trapped microsystems.

Macroscopic superpositions and gravimetry with quantum magnetomechanics.

PubMed

Johnsson, Mattias T; Brennen, Gavin K; Twamley, Jason

2016-11-21

Precision measurements of gravity can provide tests of fundamental physics and are of broad practical interest for metrology. We propose a scheme for absolute gravimetry using a quantum magnetomechanical system consisting of a magnetically trapped superconducting resonator whose motion is controlled and measured by a nearby RF-SQUID or flux qubit. By driving the mechanical massive resonator to be in a macroscopic superposition of two different heights our we predict that our interferometry protocol could, subject to systematic errors, achieve a gravimetric sensitivity of Δg/g ~ 2.2 × 10 -10  Hz -1/2 , with a spatial resolution of a few nanometres. This sensitivity and spatial resolution exceeds the precision of current state of the art atom-interferometric and corner-cube gravimeters by more than an order of magnitude, and unlike classical superconducting interferometers produces an absolute rather than relative measurement of gravity. In addition, our scheme takes measurements at ~10 kHz, a region where the ambient vibrational noise spectrum is heavily suppressed compared the ~10 Hz region relevant for current cold atom gravimeters.

Macroscopic superpositions and gravimetry with quantum magnetomechanics

PubMed Central

Johnsson, Mattias T.; Brennen, Gavin K.; Twamley, Jason

2016-01-01

Precision measurements of gravity can provide tests of fundamental physics and are of broad practical interest for metrology. We propose a scheme for absolute gravimetry using a quantum magnetomechanical system consisting of a magnetically trapped superconducting resonator whose motion is controlled and measured by a nearby RF-SQUID or flux qubit. By driving the mechanical massive resonator to be in a macroscopic superposition of two different heights our we predict that our interferometry protocol could, subject to systematic errors, achieve a gravimetric sensitivity of Δg/g ~ 2.2 × 10−10 Hz−1/2, with a spatial resolution of a few nanometres. This sensitivity and spatial resolution exceeds the precision of current state of the art atom-interferometric and corner-cube gravimeters by more than an order of magnitude, and unlike classical superconducting interferometers produces an absolute rather than relative measurement of gravity. In addition, our scheme takes measurements at ~10 kHz, a region where the ambient vibrational noise spectrum is heavily suppressed compared the ~10 Hz region relevant for current cold atom gravimeters. PMID:27869142

DEMONSTRATION OF THE ANALYTIC ELEMENT METHOD FOR WELLHEAD PROJECTION - PROJECT SUMMARY

EPA Science Inventory

A new computer program has been developed to determine time-of-travel capture zones in relatively simple geohydrological settings. The WhAEM package contains an analytic element model that uses superposition of (many) closed form analytical solutions to generate a ground-water fl...

Decoherence of odd compass states in the phase-sensitive amplifying/dissipating environment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dodonov, V.V., E-mail: vdodonov@fis.unb.br; Valverde, C.; Universidade Paulista, BR 153, km 7, 74845-090 Goiânia, GO

2016-08-15

We study the evolution of odd compass states (specific superpositions of four coherent states), governed by the standard master equation with phase-sensitive amplifying/attenuating terms, in the presence of a Hamiltonian describing a parametric degenerate linear amplifier. Explicit expressions for the time-dependent Wigner function are obtained. The time of disappearance of the so called “sub-Planck structures” is calculated using the negative value of the Wigner function at the origin of phase space. It is shown that this value rapidly decreases during a short “conventional interference degradation time” (CIDT), which is inversely proportional to the size of quantum superposition, provided the anti-Hermitianmore » terms in the master equation are of the same order (or stronger) as the Hermitian ones (governing the parametric amplification). The CIDT is compared with the final positivization time (FPT), when the Wigner function becomes positive. It appears that the FPT does not depend on the size of superpositions, moreover, it can be much bigger in the amplifying media than in the attenuating ones. Paradoxically, strengthening the Hamiltonian part results in decreasing the CIDT, so that the CIDT almost does not depend on the size of superpositions in the asymptotical case of very weak reservoir coupling. We also analyze the evolution of the Mandel factor, showing that for some sets of parameters this factor remains significantly negative, even when the Wigner function becomes positive.« less

A Gauss-Seidel Iteration Scheme for Reference-Free 3-D Histological Image Reconstruction

PubMed Central

Daum, Volker; Steidl, Stefan; Maier, Andreas; Köstler, Harald; Hornegger, Joachim

2015-01-01

Three-dimensional (3-D) reconstruction of histological slice sequences offers great benefits in the investigation of different morphologies. It features very high-resolution which is still unmatched by in-vivo 3-D imaging modalities, and tissue staining further enhances visibility and contrast. One important step during reconstruction is the reversal of slice deformations introduced during histological slice preparation, a process also called image unwarping. Most methods use an external reference, or rely on conservative stopping criteria during the unwarping optimization to prevent straightening of naturally curved morphology. Our approach shows that the problem of unwarping is based on the superposition of low-frequency anatomy and high-frequency errors. We present an iterative scheme that transfers the ideas of the Gauss-Seidel method to image stacks to separate the anatomy from the deformation. In particular, the scheme is universally applicable without restriction to a specific unwarping method, and uses no external reference. The deformation artifacts are effectively reduced in the resulting histology volumes, while the natural curvature of the anatomy is preserved. The validity of our method is shown on synthetic data, simulated histology data using a CT data set and real histology data. In the case of the simulated histology where the ground truth was known, the mean Target Registration Error (TRE) between the unwarped and original volume could be reduced to less than 1 pixel on average after 6 iterations of our proposed method. PMID:25312918

Overcoming Sequence Misalignments with Weighted Structural Superposition

PubMed Central

Khazanov, Nickolay A.; Damm-Ganamet, Kelly L.; Quang, Daniel X.; Carlson, Heather A.

2012-01-01

An appropriate structural superposition identifies similarities and differences between homologous proteins that are not evident from sequence alignments alone. We have coupled our Gaussian-weighted RMSD (wRMSD) tool with a sequence aligner and seed extension (SE) algorithm to create a robust technique for overlaying structures and aligning sequences of homologous proteins (HwRMSD). HwRMSD overcomes errors in the initial sequence alignment that would normally propagate into a standard RMSD overlay. SE can generate a corrected sequence alignment from the improved structural superposition obtained by wRMSD. HwRMSD’s robust performance and its superiority over standard RMSD are demonstrated over a range of homologous proteins. Its better overlay results in corrected sequence alignments with good agreement to HOMSTRAD. Finally, HwRMSD is compared to established structural alignment methods: FATCAT, SSM, CE, and Dalilite. Most methods are comparable at placing residue pairs within 2 Å, but HwRMSD places many more residue pairs within 1 Å, providing a clear advantage. Such high accuracy is essential in drug design, where small distances can have a large impact on computational predictions. This level of accuracy is also needed to correct sequence alignments in an automated fashion, especially for omics-scale analysis. HwRMSD can align homologs with low sequence identity and large conformational differences, cases where both sequence-based and structural-based methods may fail. The HwRMSD pipeline overcomes the dependency of structural overlays on initial sequence pairing and removes the need to determine the best sequence-alignment method, substitution matrix, and gap parameters for each unique pair of homologs. PMID:22733542

Quantifying the errors due to the superposition of analytical deformation sources

NASA Astrophysics Data System (ADS)

Neuberg, J. W.; Pascal, K.

2012-04-01

The displacement field due to magma movement in the subsurface is often modelled using a Mogi point source or a dislocation Okada source embedded in a homogeneous elastic half-space. When the magmatic system cannot be modelled by a single source it is often represented by several sources, their respective deformation fields are superimposed. However, in such a case the assumption of homogeneity in the half-space is violated and the interaction between sources in an elastic medium is neglected. In this investigation we have quantified the effects of neglecting the interaction between sources on the surface deformation field. To do so, we calculated the vertical and horizontal displacements for models with adjacent sources and we tested them against the solutions of corresponding numerical 3D finite element models. We implemented several models combining spherical pressure sources and dislocation sources, varying the pressure or dislocation of the sources and their relative position. We also investigated three numerical methods to model a dike as a dislocation tensile source or as a pressurized tabular crack. We found that the discrepancies between simple superposition of the displacement field and a fully interacting numerical solution depend mostly on the source types and on their spacing. The errors induced when neglecting the source interaction are expected to vary greatly with the physical and geometrical parameters of the model. We demonstrated that for certain scenarios these discrepancies can be neglected (<5%) when the sources are separated by at least 4 radii for two combined Mogi sources and by at least 3 radii for juxtaposed Mogi and Okada sources

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

PubMed

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

2015-07-15

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

WHAEM: PROGRAM DOCUMENTATION FOR THE WELLHEAD ANALYTIC ELEMENT MODEL (EPA/600/SR-94/210)

EPA Science Inventory

A new computer program has been developed to determine time-of-travel capture zones in relatively simple geohydrological settings. The WhAEM package contains an analytic element model that uses superposition of (many) closed form analytical solutions to generate a groundwater flo...

Understanding the many-body expansion for large systems. II. Accuracy considerations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lao, Ka Un; Liu, Kuan-Yu; Richard, Ryan M.

2016-04-28

To complement our study of the role of finite precision in electronic structure calculations based on a truncated many-body expansion (MBE, or “n-body expansion”), we examine the accuracy of such methods in the present work. Accuracy may be defined either with respect to a supersystem calculation computed at the same level of theory as the n-body calculations, or alternatively with respect to high-quality benchmarks. Both metrics are considered here. In applications to a sequence of water clusters, (H{sub 2}O){sub N=6−55} described at the B3LYP/cc-pVDZ level, we obtain mean absolute errors (MAEs) per H{sub 2}O monomer of ∼1.0 kcal/mol for two-bodymore » expansions, where the benchmark is a B3LYP/cc-pVDZ calculation on the entire cluster. Three- and four-body expansions exhibit MAEs of 0.5 and 0.1 kcal/mol/monomer, respectively, without resort to charge embedding. A generalized many-body expansion truncated at two-body terms [GMBE(2)], using 3–4 H{sub 2}O molecules per fragment, outperforms all of these methods and affords a MAE of ∼0.02 kcal/mol/monomer, also without charge embedding. GMBE(2) requires significantly fewer (although somewhat larger) subsystem calculations as compared to MBE(4), reducing problems associated with floating-point roundoff errors. When compared to high-quality benchmarks, we find that error cancellation often plays a critical role in the success of MBE(n) calculations, even at the four-body level, as basis-set superposition error can compensate for higher-order polarization interactions. A many-body counterpoise correction is introduced for the GMBE, and its two-body truncation [GMBCP(2)] is found to afford good results without error cancellation. Together with a method such as ωB97X-V/aug-cc-pVTZ that can describe both covalent and non-covalent interactions, the GMBE(2)+GMBCP(2) approach provides an accurate, stable, and tractable approach for large systems.« less

Active measurement-based quantum feedback for preparing and stabilizing superpositions of two cavity photon number states

NASA Astrophysics Data System (ADS)

Berube-Lauziere, Yves

The measurement-based quantum feedback scheme developed and implemented by Haroche and collaborators to actively prepare and stabilize specific photon number states in cavity quantum electrodynamics (CQED) is a milestone achievement in the active protection of quantum states from decoherence. This feat was achieved by injecting, after each weak dispersive measurement of the cavity state via Rydberg atoms serving as cavity sensors, a low average number classical field (coherent state) to steer the cavity towards the targeted number state. This talk will present the generalization of the theory developed for targeting number states in order to prepare and stabilize desired superpositions of two cavity photon number states. Results from realistic simulations taking into account decoherence and imperfections in a CQED set-up will be presented. These demonstrate the validity of the generalized theory and points to the experimental feasibility of preparing and stabilizing such superpositions. This is a further step towards the active protection of more complex quantum states than number states. This work, cast in the context of CQED, is also almost readily applicable to circuit QED. YBL acknowledges financial support from the Institut Quantique through a Canada First Research Excellence Fund.

Theoretical studies of the potential surface for the F - H2 greater than HF + H reaction

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Walch, Stephen, P.; Langhoff, Stephen R.; Taylor, Peter R.; Jaffe, Richard L.

1987-01-01

The F + H2 yields HF + H potential energy hypersurface was studied in the saddle point and entrance channel regions. Using a large (5s 5p 3d 2f 1g/4s 3p 2d) atomic natural orbital basis set, a classical barrier height of 1.86 kcal/mole was obtained at the CASSCF/multireference CI level (MRCI) after correcting for basis set superposition error and including a Davidson correction (+Q) for higher excitations. Based upon an analysis of the computed results, the true classical barrier is estimated to be about 1.4 kcal/mole. The location of the bottleneck on the lowest vibrationally adiabatic potential curve was also computed and the translational energy threshold determined from a one-dimensional tunneling calculation. Using the difference between the calculated and experimental threshold to adjust the classical barrier height on the computed surface yields a classical barrier in the range of 1.0 to 1.5 kcal/mole. Combining the results of the direct estimates of the classical barrier height with the empirical values obtained from the approximation calculations of the dynamical threshold, it is predicted that the true classical barrier height is 1.4 + or - 0.4 kcal/mole. Arguments are presented in favor of including the relatively large +Q correction obtained when nine electrons are correlated at the CASSCF/MRCI level.

Superposition and alignment of labeled point clouds.

PubMed

Fober, Thomas; Glinca, Serghei; Klebe, Gerhard; Hüllermeier, Eyke

2011-01-01

Geometric objects are often represented approximately in terms of a finite set of points in three-dimensional euclidean space. In this paper, we extend this representation to what we call labeled point clouds. A labeled point cloud is a finite set of points, where each point is not only associated with a position in three-dimensional space, but also with a discrete class label that represents a specific property. This type of model is especially suitable for modeling biomolecules such as proteins and protein binding sites, where a label may represent an atom type or a physico-chemical property. Proceeding from this representation, we address the question of how to compare two labeled points clouds in terms of their similarity. Using fuzzy modeling techniques, we develop a suitable similarity measure as well as an efficient evolutionary algorithm to compute it. Moreover, we consider the problem of establishing an alignment of the structures in the sense of a one-to-one correspondence between their basic constituents. From a biological point of view, alignments of this kind are of great interest, since mutually corresponding molecular constituents offer important information about evolution and heredity, and can also serve as a means to explain a degree of similarity. In this paper, we therefore develop a method for computing pairwise or multiple alignments of labeled point clouds. To this end, we proceed from an optimal superposition of the corresponding point clouds and construct an alignment which is as much as possible in agreement with the neighborhood structure established by this superposition. We apply our methods to the structural analysis of protein binding sites.

Macroscopicity of quantum superpositions on a one-parameter unitary path in Hilbert space

NASA Astrophysics Data System (ADS)

Volkoff, T. J.; Whaley, K. B.

2014-12-01

We analyze quantum states formed as superpositions of an initial pure product state and its image under local unitary evolution, using two measurement-based measures of superposition size: one based on the optimal quantum binary distinguishability of the branches of the superposition and another based on the ratio of the maximal quantum Fisher information of the superposition to that of its branches, i.e., the relative metrological usefulness of the superposition. A general formula for the effective sizes of these states according to the branch-distinguishability measure is obtained and applied to superposition states of N quantum harmonic oscillators composed of Gaussian branches. Considering optimal distinguishability of pure states on a time-evolution path leads naturally to a notion of distinguishability time that generalizes the well-known orthogonalization times of Mandelstam and Tamm and Margolus and Levitin. We further show that the distinguishability time provides a compact operational expression for the superposition size measure based on the relative quantum Fisher information. By restricting the maximization procedure in the definition of this measure to an appropriate algebra of observables, we show that the superposition size of, e.g., NOON states and hierarchical cat states, can scale linearly with the number of elementary particles comprising the superposition state, implying precision scaling inversely with the total number of photons when these states are employed as probes in quantum parameter estimation of a 1-local Hamiltonian in this algebra.

Apparent bandgap shift in the internal quantum efficiency for solar cells with back reflectors

NASA Astrophysics Data System (ADS)

Steiner, M. A.; Perl, E. E.; Geisz, J. F.; Friedman, D. J.; Jain, N.; Levi, D.; Horner, G.

2017-04-01

We demonstrate that in solar cells with highly reflective back mirrors, the measured internal quantum efficiency exhibits a shift in bandgap relative to the measured external quantum efficiency. The shift arises from the fact that the measured reflectance at the front surface includes a superposition of waves reflecting from the front and back surfaces. We quantify the magnitude of the apparent shift and discuss the errors that can result in determination of quantities such as the photocurrent. Because of this apparent shift, it is important the bandgap be determined from the external quantum efficiency.

Method to suppress DDFS spurious signals in a frequency-hopping synthesizer with DDFS-driven PLL architecture.

PubMed

Kwon, Kun-Sup; Yoon, Won-Sang

2010-01-01

In this paper we propose a method of removing from synthesizer output spurious signals due to quasi-amplitude modulation and superposition effect in a frequency-hopping synthesizer with direct digital frequency synthesizer (DDFS)-driven phase-locked loop (PLL) architecture, which has the advantages of high frequency resolution, fast transition time, and small size. There are spurious signals that depend on normalized frequency of DDFS. They can be dominant if they occur within the PLL loop bandwidth. We suggest that such signals can be eliminated by purposefully creating frequency errors in the developed synthesizer.

Apparent bandgap shift in the internal quantum efficiency for solar cells with back reflectors

DOE PAGES

Steiner, Myles A.; Perl, E. E.; Geisz, J. F.; ...

2017-04-28

Here, we demonstrate that in solar cells with highly reflective back mirrors, the measured internal quantum efficiency exhibits a shift in bandgap relative to the measured external quantum efficiency. The shift arises from the fact that the measured reflectance at the front surface includes a superposition of waves reflecting from the front and back surfaces. We quantify the magnitude of the apparent shift and discuss the errors that can result in determination of quantities such as the photocurrent. Because of this apparent shift, it is important that the bandgap be determined from the external quantum efficiency.

Real-time dose computation: GPU-accelerated source modeling and superposition/convolution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jacques, Robert; Wong, John; Taylor, Russell

Purpose: To accelerate dose calculation to interactive rates using highly parallel graphics processing units (GPUs). Methods: The authors have extended their prior work in GPU-accelerated superposition/convolution with a modern dual-source model and have enhanced performance. The primary source algorithm supports both focused leaf ends and asymmetric rounded leaf ends. The extra-focal algorithm uses a discretized, isotropic area source and models multileaf collimator leaf height effects. The spectral and attenuation effects of static beam modifiers were integrated into each source's spectral function. The authors introduce the concepts of arc superposition and delta superposition. Arc superposition utilizes separate angular sampling for themore » total energy released per unit mass (TERMA) and superposition computations to increase accuracy and performance. Delta superposition allows single beamlet changes to be computed efficiently. The authors extended their concept of multi-resolution superposition to include kernel tilting. Multi-resolution superposition approximates solid angle ray-tracing, improving performance and scalability with a minor loss in accuracy. Superposition/convolution was implemented using the inverse cumulative-cumulative kernel and exact radiological path ray-tracing. The accuracy analyses were performed using multiple kernel ray samplings, both with and without kernel tilting and multi-resolution superposition. Results: Source model performance was <9 ms (data dependent) for a high resolution (400{sup 2}) field using an NVIDIA (Santa Clara, CA) GeForce GTX 280. Computation of the physically correct multispectral TERMA attenuation was improved by a material centric approach, which increased performance by over 80%. Superposition performance was improved by {approx}24% to 0.058 and 0.94 s for 64{sup 3} and 128{sup 3} water phantoms; a speed-up of 101-144x over the highly optimized Pinnacle{sup 3} (Philips, Madison, WI) implementation. Pinnacle{sup 3} times were 8.3 and 94 s, respectively, on an AMD (Sunnyvale, CA) Opteron 254 (two cores, 2.8 GHz). Conclusions: The authors have completed a comprehensive, GPU-accelerated dose engine in order to provide a substantial performance gain over CPU based implementations. Real-time dose computation is feasible with the accuracy levels of the superposition/convolution algorithm.« less

Communication: Two measures of isochronal superposition

NASA Astrophysics Data System (ADS)

Roed, Lisa Anita; Gundermann, Ditte; Dyre, Jeppe C.; Niss, Kristine

2013-09-01

A liquid obeys isochronal superposition if its dynamics is invariant along the isochrones in the thermodynamic phase diagram (the curves of constant relaxation time). This paper introduces two quantitative measures of isochronal superposition. The measures are used to test the following six liquids for isochronal superposition: 1,2,6 hexanetriol, glycerol, polyphenyl ether, diethyl phthalate, tetramethyl tetraphenyl trisiloxane, and dibutyl phthalate. The latter four van der Waals liquids obey isochronal superposition to a higher degree than the two hydrogen-bonded liquids. This is a prediction of the isomorph theory, and it confirms findings by other groups.

Communication: Two measures of isochronal superposition.

PubMed

Roed, Lisa Anita; Gundermann, Ditte; Dyre, Jeppe C; Niss, Kristine

2013-09-14

A liquid obeys isochronal superposition if its dynamics is invariant along the isochrones in the thermodynamic phase diagram (the curves of constant relaxation time). This paper introduces two quantitative measures of isochronal superposition. The measures are used to test the following six liquids for isochronal superposition: 1,2,6 hexanetriol, glycerol, polyphenyl ether, diethyl phthalate, tetramethyl tetraphenyl trisiloxane, and dibutyl phthalate. The latter four van der Waals liquids obey isochronal superposition to a higher degree than the two hydrogen-bonded liquids. This is a prediction of the isomorph theory, and it confirms findings by other groups.

THESEUS: maximum likelihood superpositioning and analysis of macromolecular structures

PubMed Central

Theobald, Douglas L.; Wuttke, Deborah S.

2008-01-01

Summary THESEUS is a command line program for performing maximum likelihood (ML) superpositions and analysis of macromolecular structures. While conventional superpositioning methods use ordinary least-squares (LS) as the optimization criterion, ML superpositions provide substantially improved accuracy by down-weighting variable structural regions and by correcting for correlations among atoms. ML superpositioning is robust and insensitive to the specific atoms included in the analysis, and thus it does not require subjective pruning of selected variable atomic coordinates. Output includes both likelihood-based and frequentist statistics for accurate evaluation of the adequacy of a superposition and for reliable analysis of structural similarities and differences. THESEUS performs principal components analysis for analyzing the complex correlations found among atoms within a structural ensemble. PMID:16777907

CFD Extraction Tool for TecPlot From DPLR Solutions

NASA Technical Reports Server (NTRS)

Norman, David

2013-01-01

This invention is a TecPlot macro of a computer program in the TecPlot programming language that processes data from DPLR solutions in TecPlot format. DPLR (Data-Parallel Line Relaxation) is a NASA computational fluid dynamics (CFD) code, and TecPlot is a commercial CFD post-processing tool. The Tec- Plot data is in SI units (same as DPLR output). The invention converts the SI units into British units. The macro modifies the TecPlot data with unit conversions, and adds some extra calculations. After unit conversions, the macro cuts a slice, and adds vectors on the current plot for output format. The macro can also process surface solutions. Existing solutions use manual conversion and superposition. The conversion is complicated because it must be applied to a range of inter-related scalars and vectors to describe a 2D or 3D flow field. It processes the CFD solution to create superposition/comparison of scalars and vectors. The existing manual solution is cumbersome, open to errors, slow, and cannot be inserted into an automated process. This invention is quick and easy to use, and can be inserted into an automated data-processing algorithm.

Objective identification of residue ranges for the superposition of protein structures

PubMed Central

2011-01-01

Background The automation of objectively selecting amino acid residue ranges for structure superpositions is important for meaningful and consistent protein structure analyses. So far there is no widely-used standard for choosing these residue ranges for experimentally determined protein structures, where the manual selection of residue ranges or the use of suboptimal criteria remain commonplace. Results We present an automated and objective method for finding amino acid residue ranges for the superposition and analysis of protein structures, in particular for structure bundles resulting from NMR structure calculations. The method is implemented in an algorithm, CYRANGE, that yields, without protein-specific parameter adjustment, appropriate residue ranges in most commonly occurring situations, including low-precision structure bundles, multi-domain proteins, symmetric multimers, and protein complexes. Residue ranges are chosen to comprise as many residues of a protein domain that increasing their number would lead to a steep rise in the RMSD value. Residue ranges are determined by first clustering residues into domains based on the distance variance matrix, and then refining for each domain the initial choice of residues by excluding residues one by one until the relative decrease of the RMSD value becomes insignificant. A penalty for the opening of gaps favours contiguous residue ranges in order to obtain a result that is as simple as possible, but not simpler. Results are given for a set of 37 proteins and compared with those of commonly used protein structure validation packages. We also provide residue ranges for 6351 NMR structures in the Protein Data Bank. Conclusions The CYRANGE method is capable of automatically determining residue ranges for the superposition of protein structure bundles for a large variety of protein structures. The method correctly identifies ordered regions. Global structure superpositions based on the CYRANGE residue ranges allow a clear presentation of the structure, and unnecessary small gaps within the selected ranges are absent. In the majority of cases, the residue ranges from CYRANGE contain fewer gaps and cover considerably larger parts of the sequence than those from other methods without significantly increasing the RMSD values. CYRANGE thus provides an objective and automatic method for standardizing the choice of residue ranges for the superposition of protein structures. PMID:21592348

Complexation of the calcium cation with antamanide: an experimental and theoretical study

NASA Astrophysics Data System (ADS)

Makrlík, Emanuel; Böhm, Stanislav; Vaňura, Petr; Ruzza, Paolo

2015-06-01

By using extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium Ca2+(aq) + 1 .Sr2+(nb) ? 1 .Ca2+(nb) + Sr2+(aq) occurring in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase, nb = nitrobenzene phase) was determined as log Kex (Ca2+, 1 .Sr2+) = 1.6 ± 0.1. Further, the stability constant of the 1 .Ca2+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log βnb (1 .Ca2+) = 10.9 ± 0.2. Finally, applying quantum mechanical density functional level of theory calculations, the most probable structure of the cationic complex species 1 .Ca2+ was derived. In the resulting complex, the 'central' cation Ca2+ is bound by six strong bonding interactions to the corresponding six carbonyl oxygen atoms of the parent ligand 1. Besides, the whole 1 .Ca2+ complex structure is stabilised by two intramolecular hydrogen bonds. The interaction energy of the considered 1 .Ca2+ complex, involving the Boys-Bernardi counterpoise corrections of the basis set superposition error, was found to be -1219.3 kJ/mol, confirming the formation of this cationic species.

A FSI Enabled Practical Rotorcraft Flow Simulator for Morphing Blade Innovation

DTIC Science & Technology

2015-05-08

morphing surface at different azimuthal angles . It can be found that the morphing surfaces do not deform at 0º and 22.5º, because the shock is...Apparently, due to the superposition of two speeds, the position and strength of shock change at different azimuthal angles . As shown in Figure 30, the...meters. The observer is stationary and the blade rotates periodically. This set up follows what would essentially be a wind tunnel set up. The blade

Homogeneous partial differential equations for superpositions of indeterminate functions of several variables

NASA Astrophysics Data System (ADS)

Asai, Kazuto

2009-02-01

We determine essentially all partial differential equations satisfied by superpositions of tree type and of a further special type. These equations represent necessary and sufficient conditions for an analytic function to be locally expressible as an analytic superposition of the type indicated. The representability of a real analytic function by a superposition of this type is independent of whether that superposition involves real-analytic functions or C^{\\rho}-functions, where the constant \\rho is determined by the structure of the superposition. We also prove that the function u defined by u^n=xu^a+yu^b+zu^c+1 is generally non-representable in any real (resp. complex) domain as f\\bigl(g(x,y),h(y,z)\\bigr) with twice differentiable f and differentiable g, h (resp. analytic f, g, h).

THESEUS: maximum likelihood superpositioning and analysis of macromolecular structures.

PubMed

Theobald, Douglas L; Wuttke, Deborah S

2006-09-01

THESEUS is a command line program for performing maximum likelihood (ML) superpositions and analysis of macromolecular structures. While conventional superpositioning methods use ordinary least-squares (LS) as the optimization criterion, ML superpositions provide substantially improved accuracy by down-weighting variable structural regions and by correcting for correlations among atoms. ML superpositioning is robust and insensitive to the specific atoms included in the analysis, and thus it does not require subjective pruning of selected variable atomic coordinates. Output includes both likelihood-based and frequentist statistics for accurate evaluation of the adequacy of a superposition and for reliable analysis of structural similarities and differences. THESEUS performs principal components analysis for analyzing the complex correlations found among atoms within a structural ensemble. ANSI C source code and selected binaries for various computing platforms are available under the GNU open source license from http://monkshood.colorado.edu/theseus/ or http://www.theseus3d.org.

Scrambled coherent superposition for enhanced optical fiber communication in the nonlinear transmission regime.

PubMed

Liu, Xiang; Chandrasekhar, S; Winzer, P J; Chraplyvy, A R; Tkach, R W; Zhu, B; Taunay, T F; Fishteyn, M; DiGiovanni, D J

2012-08-13

Coherent superposition of light waves has long been used in various fields of science, and recent advances in digital coherent detection and space-division multiplexing have enabled the coherent superposition of information-carrying optical signals to achieve better communication fidelity on amplified-spontaneous-noise limited communication links. However, fiber nonlinearity introduces highly correlated distortions on identical signals and diminishes the benefit of coherent superposition in nonlinear transmission regime. Here we experimentally demonstrate that through coordinated scrambling of signal constellations at the transmitter, together with appropriate unscrambling at the receiver, the full benefit of coherent superposition is retained in the nonlinear transmission regime of a space-diversity fiber link based on an innovatively engineered multi-core fiber. This scrambled coherent superposition may provide the flexibility of trading communication capacity for performance in future optical fiber networks, and may open new possibilities in high-performance and secure optical communications.

Comparison of modal superposition methods for the analytical solution to moving load problems.

DOT National Transportation Integrated Search

1994-01-01

The response of bridge structures to moving loads is investigated using modal superposition methods. Two distinct modal superposition methods are available: the modedisplacement method and the mode-acceleration method. While the mode-displacement met...

The origin of non-classical effects in a one-dimensional superposition of coherent states

NASA Technical Reports Server (NTRS)

Buzek, V.; Knight, P. L.; Barranco, A. Vidiella

1992-01-01

We investigate the nature of the quantum fluctuations in a light field created by the superposition of coherent fields. We give a physical explanation (in terms of Wigner functions and phase-space interference) why the 1-D superposition of coherent states in the direction of the x-quadrature leads to the squeezing of fluctuations in the y-direction, and show that such a superposition can generate the squeezed vacuum and squeezed coherent states.

Optical superimposed vortex beams generated by integrated holographic plates with blazed grating

NASA Astrophysics Data System (ADS)

Zhang, Xue-Dong; Su, Ya-Hui; Ni, Jin-Cheng; Wang, Zhong-Yu; Wang, Yu-Long; Wang, Chao-Wei; Ren, Fei-Fei; Zhang, Zhen; Fan, Hua; Zhang, Wei-Jie; Li, Guo-Qiang; Hu, Yan-Lei; Li, Jia-Wen; Wu, Dong; Chu, Jia-Ru

2017-08-01

In this paper, we demonstrate that the superposition of two vortex beams with controlled topological charges can be realized by integrating two holographic plates with blazed grating. First, the holographic plate with blazed grating was designed and fabricated by laser direct writing for generating well-separated vortex beam. Then, the relationship between the periods of blazed grating and the discrete angles of vortex beams was systemically investigated. Finally, through setting the discrete angle and different revolving direction of the holographic plates, the composite fork-shaped field was realized by the superposition of two vortex beams in a particular position. The topological charges of composite fork-shaped field (l = 1, 0, 3, and 4) depend on the topological charges of compositional vortex beams, which are well agreed with the theoretical simulation. The method opens up a wide range of opportunities and possibilities for applying in optical communication, optical manipulations, and photonic integrated circuits.

Helical localized wave solutions of the scalar wave equation.

PubMed

Overfelt, P L

2001-08-01

A right-handed helical nonorthogonal coordinate system is used to determine helical localized wave solutions of the homogeneous scalar wave equation. Introducing the characteristic variables in the helical system, i.e., u = zeta - ct and v = zeta + ct, where zeta is the coordinate along the helical axis, we can use the bidirectional traveling plane wave representation and obtain sets of elementary bidirectional helical solutions to the wave equation. Not only are these sets bidirectional, i.e., based on a product of plane waves, but they may also be broken up into right-handed and left-handed solutions. The elementary helical solutions may in turn be used to create general superpositions, both Fourier and bidirectional, from which new solutions to the wave equation may be synthesized. These new solutions, based on the helical bidirectional superposition, are members of the class of localized waves. Examples of these new solutions are a helical fundamental Gaussian focus wave mode, a helical Bessel-Gauss pulse, and a helical acoustic directed energy pulse train. Some of these solutions have the interesting feature that their shape and localization properties depend not only on the wave number governing propagation along the longitudinal axis but also on the normalized helical pitch.

An Alternative Mechanism for the Dimerization of Formic Acid

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brinkman, Nicole R.; Tschumper, Gregory; Yan, Ge

Gas-phase formic acid exists primarily as a cyclic dimer. The mechanism of dimerization has been traditionally considered to be a synchronous process; however, recent experimental findings suggest a possible alternative mechanism by which two formic acid monomers proceed through an acyclic dimer to the cyclic dimer in a stepwise process. To investigate this newly proposed process of dimerization in formic acid, density functional theory and second-order Moeller-Plesset perturbation theory (MP2) have been used to optimize cis and trans monomers of formic acid, the acyclic and cyclic dimers, and the acyclic and cyclic transition states between minima. Single-point energies of themore » trans monomer, dimer minima, and transition states at the MP2/TZ2P+diff optimized geometries were computed at the coupled-cluster level of theory including singles and doubles with perturbatively applied triple excitations [CCSD(T)] with an aug-cc-pVTZ basis set to obtain an accurate determination of energy barriers and dissociation energies. A counterpoise correction was performed to determine an estimate of the basis set superposition error in computing relative energies. The explicitly correlated MP2 method of Kutzelnigg and Klopper (MP2-R12) was used to provide an independent means for obtaining the MP2 one-particle limit. The cyclic minimum is predicted to be 6.3 kcal/mol more stable than the acyclic minimum, and the barrier to double proton transfer is 7.1 kcal/mol.« less

Ab initio and DFT study of hydrogen bond interactions between ascorbic acid and dimethylsulfoxide based on FT-IR and FT-Raman spectra

NASA Astrophysics Data System (ADS)

Niazazari, Naser; Zatikyan, Ashkhen L.; Markarian, Shiraz A.

2013-06-01

The hydrogen bonding of 1:1 complexes formed between L-ascorbic acid (LAA) and dimethylsulfoxide (DMSO) has been studied by means of ab initio and density functional theory (DFT) calculations. Solutions of L-ascorbic acid (AA) in dimethylsulfoxide (DMSO) have been studied by means of both FT-IR (4000-220 cm-1) and FT-Raman spectroscopy. Ab initio Hartree-Fock (HF) and DFT methods have been used to determine the structure and energies of stable conformers of various types of L-AA/DMSO complexes in gas phase and solution. The basis sets 6-31++G∗∗ and 6-311+G∗ were used to describe the structure, energy, charges and vibrational frequencies of interacting complexes in the gas phase. The optimized geometric parameters and interaction energies for various complexes at different theories have been estimated. Binding energies have been corrected for basis set superposition error (BSSE) and harmonic vibrational frequencies of the structures have been calculated to obtain the stable forms of the complexes. The self-consistent reaction field (SCRF) has been used to calculate the effect of DMSO as the solvent on the geometry, energy and charges of complexes. The solvent effect has been studied using the Onsager models. It is shown that the polarity of the solvent plays an important role on the structures and relative stabilities of different complexes. The results obtained show that there is a satisfactory correlation between experimental and theoretical predictions.

SU-E-T-365: Dosimetric Impact of Dental Amalgam CT Image Artifacts On IMRT and VMAT Head and Neck Plans

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cao, N; Young, L; Parvathaneni, U

Purpose: The presence of high density dental amalgam in patient CT image data sets causes dose calculation errors for head and neck (HN) treatment planning. This study assesses and compares dosimetric variations in IMRT and VMAT treatment plans due to dental artifacts. Methods: Sixteen HN patients with similar treatment sites (oropharynx), tumor volume and extensive dental artifacts were divided into two groups: IMRT (n=8, 6 to 9 beams) and VMAT (n=8, 2 arcs with 352° rotation). All cases were planned with the Pinnacle 9.2 treatment planning software using the collapsed cone convolution superposition algorithm and a range of prescription dosemore » from 60 to 72Gy. Two different treatment plans were produced, each based on one of two image sets: (a)uncorrected; (b)dental artifacts density overridden (set to 1.0g/cm{sup 3}). Differences between the two treatment plans for each of the IMRT and VMAT techniques were quantified by the following dosimetric parameters: maximum point dose, maximum spinal cord and brainstem dose, mean left and right parotid dose, and PTV coverage (V95%Rx). Average differences generated for these dosimetric parameters were compared between IMRT and VMAT plans. Results: The average absolute dose differences (plan a minus plan b) for the VMAT and IMRT techniques, respectively, caused by dental artifacts were: 2.2±3.3cGy vs. 37.6±57.5cGy (maximum point dose, P=0.15); 1.2±0.9cGy vs. 7.9±6.7cGy (maximum spinal cord dose, P=0.026); 2.2±2.4cGy vs. 12.1±13.0cGy (maximum brainstem dose, P=0.077); 0.9±1.1cGy vs. 4.1±3.5cGy (mean left parotid dose, P=0.038); 0.9±0.8cGy vs. 7.8±11.9cGy (mean right parotid dose, P=0.136); 0.021%±0.014% vs. 0.803%±1.44% (PTV coverage, P=0.17). Conclusion: For the HN plans studied, dental artifacts demonstrated a greater dose calculation error for IMRT plans compared to VMAT plans. Rotational arcs appear on the average to compensate dose calculation errors induced by dental artifacts. Thus, compared to VMAT, density overrides for dental artifacts are more important when planning IMRT of HN.« less

Evaluation of Class II treatment by cephalometric regional superpositions versus conventional measurements.

PubMed

Efstratiadis, Stella; Baumrind, Sheldon; Shofer, Frances; Jacobsson-Hunt, Ulla; Laster, Larry; Ghafari, Joseph

2005-11-01

The aims of this study were (1) to evaluate cephalometric changes in subjects with Class II Division 1 malocclusion who were treated with headgear (HG) or Fränkel function regulator (FR) and (2) to compare findings from regional superpositions of cephalometric structures with those from conventional cephalometric measurements. Cephalographs were taken at baseline, after 1 year, and after 2 years of 65 children enrolled in a prospective randomized clinical trial. The spatial location of the landmarks derived from regional superpositions was evaluated in a coordinate system oriented on natural head position. The superpositions included the best anatomic fit of the anterior cranial base, maxillary base, and mandibular structures. Both the HG and the FR were effective in correcting the distoclusion, and they generated enhanced differential growth between the jaws. Differences between cranial and maxillary superpositions regarding mandibular displacement (Point B, pogonion, gnathion, menton) were noted: the HG had a more horizontal vector on maxillary superposition that was also greater (.0001 < P < .05) than the horizontal displacement observed with the FR. This discrepancy appeared to be related to (1) the clockwise (backward) rotation of the palatal and mandibular planes observed with the HG; the palatal plane's rotation, which was transferred through the occlusion to the mandibular plane, was factored out on maxillary superposition; and (2) the interaction between the inclination of the maxillary incisors and the forward movement of the mandible during growth. Findings from superpositions agreed with conventional angular and linear measurements regarding the basic conclusions for the primary effects of HG and FR. However, the results suggest that inferences of mandibular displacement are more reliable from maxillary than cranial superposition when evaluating occlusal changes during treatment.

Investigation on the Accuracy of Superposition Predictions of Film Cooling Effectiveness

NASA Astrophysics Data System (ADS)

Meng, Tong; Zhu, Hui-ren; Liu, Cun-liang; Wei, Jian-sheng

2018-05-01

Film cooling effectiveness on flat plates with double rows of holes has been studied experimentally and numerically in this paper. This configuration is widely used to simulate the multi-row film cooling on turbine vane. Film cooling effectiveness of double rows of holes and each single row was used to study the accuracy of superposition predictions. Method of stable infrared measurement technique was used to measure the surface temperature on the flat plate. This paper analyzed the factors that affect the film cooling effectiveness including hole shape, hole arrangement, row-to-row spacing and blowing ratio. Numerical simulations were performed to analyze the flow structure and film cooling mechanisms between each film cooling row. Results show that the blowing ratio within the range of 0.5 to 2 has a significant influence on the accuracy of superposition predictions. At low blowing ratios, results obtained by superposition method agree well with the experimental data. While at high blowing ratios, the accuracy of superposition prediction decreases. Another significant factor is hole arrangement. Results obtained by superposition prediction are nearly the same as experimental values of staggered arrangement structures. For in-line configurations, the superposition values of film cooling effectiveness are much higher than experimental data. For different hole shapes, the accuracy of superposition predictions on converging-expanding holes is better than cylinder holes and compound angle holes. For two different hole spacing structures in this paper, predictions show good agreement with the experiment results.

Quantum superposition at the half-metre scale.

PubMed

Kovachy, T; Asenbaum, P; Overstreet, C; Donnelly, C A; Dickerson, S M; Sugarbaker, A; Hogan, J M; Kasevich, M A

2015-12-24

The quantum superposition principle allows massive particles to be delocalized over distant positions. Though quantum mechanics has proved adept at describing the microscopic world, quantum superposition runs counter to intuitive conceptions of reality and locality when extended to the macroscopic scale, as exemplified by the thought experiment of Schrödinger's cat. Matter-wave interferometers, which split and recombine wave packets in order to observe interference, provide a way to probe the superposition principle on macroscopic scales and explore the transition to classical physics. In such experiments, large wave-packet separation is impeded by the need for long interaction times and large momentum beam splitters, which cause susceptibility to dephasing and decoherence. Here we use light-pulse atom interferometry to realize quantum interference with wave packets separated by up to 54 centimetres on a timescale of 1 second. These results push quantum superposition into a new macroscopic regime, demonstrating that quantum superposition remains possible at the distances and timescales of everyday life. The sub-nanokelvin temperatures of the atoms and a compensation of transverse optical forces enable a large separation while maintaining an interference contrast of 28 per cent. In addition to testing the superposition principle in a new regime, large quantum superposition states are vital to exploring gravity with atom interferometers in greater detail. We anticipate that these states could be used to increase sensitivity in tests of the equivalence principle, measure the gravitational Aharonov-Bohm effect, and eventually detect gravitational waves and phase shifts associated with general relativity.

A geometry-based approach to determining time-temperature superposition shifts in aging experiments

DOE PAGES

Maiti, Amitesh

2015-12-21

A powerful way to expand the time and frequency range of material properties is through a method called time-temperature superposition (TTS). Traditionally, TTS has been applied to the dynamical mechanical and flow properties of thermo-rheologically simple materials, where a well-defined master curve can be objectively and accurately obtained by appropriate shifts of curves at different temperatures. However, TTS analysis can also be useful in many other situations where there is scatter in the data and where the principle holds only approximately. In such cases, shifting curves can become a subjective exercise and can often lead to significant errors in themore » long-term prediction. This mandates the need for an objective method of determining TTS shifts. Here, we adopt a method based on minimizing the “arc length” of the master curve, which is designed to work in situations where there is overlapping data at successive temperatures. We examine the accuracy of the method as a function of increasing noise in the data, and explore the effectiveness of data smoothing prior to TTS shifting. In conclusion, we validate the method using existing experimental data on the creep strain of an aramid fiber and the powder coarsening of an energetic material.« less

Rough set classification based on quantum logic

NASA Astrophysics Data System (ADS)

Hassan, Yasser F.

2017-11-01

By combining the advantages of quantum computing and soft computing, the paper shows that rough sets can be used with quantum logic for classification and recognition systems. We suggest the new definition of rough set theory as quantum logic theory. Rough approximations are essential elements in rough set theory, the quantum rough set model for set-valued data directly construct set approximation based on a kind of quantum similarity relation which is presented here. Theoretical analyses demonstrate that the new model for quantum rough sets has new type of decision rule with less redundancy which can be used to give accurate classification using principles of quantum superposition and non-linear quantum relations. To our knowledge, this is the first attempt aiming to define rough sets in representation of a quantum rather than logic or sets. The experiments on data-sets have demonstrated that the proposed model is more accuracy than the traditional rough sets in terms of finding optimal classifications.

Dosimetry audit simulation of treatment planning system in multicenters radiotherapy

NASA Astrophysics Data System (ADS)

Kasmuri, S.; Pawiro, S. A.

2017-07-01

Treatment Planning System (TPS) is an important modality that determines radiotherapy outcome. TPS requires input data obtained through commissioning and the potentially error occurred. Error in this stage may result in the systematic error. The aim of this study to verify the TPS dosimetry to know deviation range between calculated and measurement dose. This study used CIRS phantom 002LFC representing the human thorax and simulated all external beam radiotherapy stages. The phantom was scanned using CT Scanner and planned 8 test cases that were similar to those in clinical practice situation were made, tested in four radiotherapy centers. Dose measurement using 0.6 cc ionization chamber. The results of this study showed that generally, deviation of all test cases in four centers was within agreement criteria with average deviation about -0.17±1.59 %, -1.64±1.92 %, 0.34±1.34 % and 0.13±1.81 %. The conclusion of this study was all TPS involved in this study showed good performance. The superposition algorithm showed rather poor performance than either analytic anisotropic algorithm (AAA) and convolution algorithm with average deviation about -1.64±1.92 %, -0.17±1.59 % and -0.27±1.51 % respectively.

Thermalization as an invisibility cloak for fragile quantum superpositions

NASA Astrophysics Data System (ADS)

Hahn, Walter; Fine, Boris V.

2017-07-01

We propose a method for protecting fragile quantum superpositions in many-particle systems from dephasing by external classical noise. We call superpositions "fragile" if dephasing occurs particularly fast, because the noise couples very differently to the superposed states. The method consists of letting a quantum superposition evolve under the internal thermalization dynamics of the system, followed by a time-reversal manipulation known as Loschmidt echo. The thermalization dynamics makes the superposed states almost indistinguishable during most of the above procedure. We validate the method by applying it to a cluster of spins ½.

Design and simulation of a superposition compound eye system based on hybrid diffractive-refractive lenses.

PubMed

Zhang, Shuqing; Zhou, Luyang; Xue, Changxi; Wang, Lei

2017-09-10

Compound eyes offer a promising field of miniaturized imaging systems. In one application of a compound eye, superposition of compound eye systems forms a composite image by superposing the images produced by different channels. The geometric configuration of superposition compound eye systems is achieved by three micro-lens arrays with different pitches and focal lengths. High resolution is indispensable for the practicability of superposition compound eye systems. In this paper, hybrid diffractive-refractive lenses are introduced into the design of a compound eye system for this purpose. With the help of ZEMAX, two superposition compound eye systems with and without hybrid diffractive-refractive lenses were separately designed. Then, we demonstrate the effectiveness of using a hybrid diffractive-refractive lens to improve the image quality.

Calculation of binary magnetic properties and potential energy curve in xenon dimer: second virial coefficient of (129)Xe nuclear shielding.

PubMed

Hanni, Matti; Lantto, Perttu; Runeberg, Nino; Jokisaari, Jukka; Vaara, Juha

2004-09-22

Quantum chemical calculations of the nuclear shielding tensor, the nuclear quadrupole coupling tensor, and the spin-rotation tensor are reported for the Xe dimer using ab initio quantum chemical methods. The binary chemical shift delta, the anisotropy of the shielding tensor Delta sigma, the nuclear quadrupole coupling tensor component along the internuclear axis chi( parallel ), and the spin-rotation constant C( perpendicular ) are presented as a function of internuclear distance. The basis set superposition error is approximately corrected for by using the counterpoise correction (CP) method. Electron correlation effects are systematically studied via the Hartree-Fock, complete active space self-consistent field, second-order Møller-Plesset many-body perturbation, and coupled-cluster singles and doubles (CCSD) theories, the last one without and with noniterative triples, at the nonrelativistic all-electron level. We also report a high-quality theoretical interatomic potential for the Xe dimer, gained using the relativistic effective potential/core polarization potential scheme. These calculations used valence basis set of cc-pVQZ quality supplemented with a set of midbond functions. The second virial coefficient of Xe nuclear shielding, which is probably the experimentally best-characterized intermolecular interaction effect in nuclear magnetic resonance spectroscopy, is computed as a function of temperature, and compared to experiment and earlier theoretical results. The best results for the second virial coefficient, obtained using the CCSD(CP) binary chemical shift curve and either our best theoretical potential or the empirical potentials from the literature, are in good agreement with experiment. Zero-point vibrational corrections of delta, Delta sigma, chi (parallel), and C (perpendicular) in the nu=0, J=0 rovibrational ground state of the xenon dimer are also reported.

CH(X2∏, a4∑-) ... OH2 and CH2(X˜3B1, ã1A1) ... OH2 interactions. A first principles investigation

NASA Astrophysics Data System (ADS)

Tzeli, Demeter; Mavridis, Aristides

We have investigated the interaction of the methylidene, CH(X2∏, a4∑-) and methylene, CH2(X˜3B1, ã1A1) with H2O, employing the (P)MPn (n = 2, 4) techniques in conjunction with the sequence of correlation consistent basis sets aug-cc-pVxZ, x = 2, 3, and 4. For the CH ... OH2 system, we have located four minima (m) and three transition states (ts) and for the CH2 ... OH2, five minima and four transition states. All our results have been corrected for zero-point energy (ZPE) and basis set superposition errors (BSSE), while for the most important m_ structures, we report complete basis set (CBS) interaction limits. We also report fully optimized geometries, harmonic frequencies, dipole moments, Mulliken charges, and potential energy curves. The highest CH(X2∏) ... OH2 (m1_2∏) and CH2(ã1A1) ... OH2 (m1_1A1) interactions are the result of electron transfer from the oxygen atom to the empty pπ orbitals of CH(X2∏) and CH2(ã1A1), respectively (ylide-like structures). At the (P)MP4/AQZ//MP2/ATZ level, including ZPE, BSSE, and CBS extrapolation, we obtain ΔE0(BSSE)+CBS = -9.36 kcal/mol at rC ... O = 1.752 Å, and -9.73 kcal/mol at rC ... O = 1.741 Å for the m1_2∏ and m1_1A1, respectively.

Rotations of a logical qubit using the quantum Zeno effect extended to a manifold

NASA Astrophysics Data System (ADS)

Touzard, S.; Grimm, A.; Leghtas, Z.; Mundhada, S. O.; Reinhold, P.; Heeres, R.; Axline, C.; Reagor, M.; Chou, K.; Blumoff, J.; Sliwa, K. M.; Shankar, S.; Frunzio, L.; Schoelkopf, R. J.; Mirrahimi, M.; Devoret, M. H.

Encoding Quantum Information in the large Hilbert space of a harmonic oscillator has proven to have advantages over encoding in a register of physical qubits, but has also provided new challenges. While recent experiments have demonstrated quantum error correction using such an encoding based on superpositions of coherent states, these codes are still susceptible to non-corrected errors and lack controllability: compared to physical qubits it is hard to make arbitrary states and to perform operations on them. Our approach is to engineer the dynamics and the dissipation of a microwave cavity to implement a continuous dissipative measurement yielding two degenerate outcomes. This extends the quantum Zeno effect to a manifold, which in our case is spanned by two coherent states of opposite phases. In this second talk we present the result and analysis of an experiment that performs rotations on a logical qubit encoded in this protected manifold. Work supported by: ARO, ONR, AFOSR and YINQE.

Rotations of a logical qubit using the quantum Zeno effect extended to a manifold - Part 1

NASA Astrophysics Data System (ADS)

Grimm, A.; Touzard, S.; Leghtas, Z.; Mundhada, S. O.; Reinhold, P.; Heeres, R.; Axline, C.; Reagor, M.; Chou, K.; Blumoff, J.; Sliwa, K. M.; Shankar, S.; Frunzio, L.; Schoelkopf, R. J.; Mirrahimi, M.; Devoret, M. H.

Encoding Quantum Information in the large Hilbert space of a harmonic oscillator has proven to have advantages over encoding in a register of physical qubits, but has also provided new challenges. While recent experiments have demonstrated quantum error correction using such an encoding based on superpositions of coherent states, these codes are still susceptible to non-corrected errors and lack controllability: compared to physical qubits it is hard to make arbitrary states and to perform operations on them. Our approach is to engineer the dynamics and the dissipation of a microwave cavity to implement a continuous dissipative measurement yielding two degenerate outcomes. This extends the quantum Zeno effect to a manifold, which in our case is spanned by two coherent states of opposite phases. In this first talk we present the concept and architecture of an experiment that performs rotations on a logical qubit encoded in this protected manifold. Work supported by: ARO, ONR, AFOSR and YINQE.

Antecedent Synoptic Environments Conducive to North American Polar/Subtropical Jet Superpositions

NASA Astrophysics Data System (ADS)

Winters, A. C.; Keyser, D.; Bosart, L. F.

2017-12-01

The atmosphere often exhibits a three-step pole-to-equator tropopause structure, with each break in the tropopause associated with a jet stream. The polar jet stream (PJ) typically resides in the break between the polar and subtropical tropopause and is positioned atop the strongly baroclinic, tropospheric-deep polar front around 50°N. The subtropical jet stream (STJ) resides in the break between the subtropical and the tropical tropopause and is situated on the poleward edge of the Hadley cell around 30°N. On occasion, the latitudinal separation between the PJ and the STJ can vanish, resulting in a vertical jet superposition. Prior case study work indicates that jet superpositions are often attended by a vigorous transverse vertical circulation that can directly impact the production of extreme weather over North America. Furthermore, this work suggests that there is considerable variability among antecedent environments conducive to the production of jet superpositions. These considerations motivate a comprehensive study to examine the synoptic-dynamic mechanisms that operate within the double-jet environment to produce North American jet superpositions. This study focuses on the identification of North American jet superposition events in the CFSR dataset during November-March 1979-2010. Superposition events will be classified into three characteristic types: "Polar Dominant" events will consist of events during which only the PJ is characterized by a substantial excursion from its climatological latitude band; "Subtropical Dominant" events will consist of events during which only the STJ is characterized by a substantial excursion from its climatological latitude band; and "Hybrid" events will consist of those events characterized by an excursion of both the PJ and STJ from their climatological latitude bands. Following their classification, frequency distributions of jet superpositions will be constructed to highlight the geographical locations most often associated with jet superpositions for each event type. PV inversion and composite analysis will also be performed on each event type in an effort to illustrate the antecedent environments and the dominant synoptic-dynamic mechanisms that favor the production of North American jet superpositions for each event type.

Non-classical State via Superposition of Two Opposite Coherent States

NASA Astrophysics Data System (ADS)

Ren, Gang; Du, Jian-ming; Yu, Hai-jun

2018-04-01

We study the non-classical properties of the states generated by superpositions of two opposite coherent states with the arbitrary relative phase factors. We show that the relative phase factors plays an important role in these superpositions. We demonstrate this result by discussing their squeezing properties, quantum statistical properties and fidelity in principle.

Ultrafast creation of large Schrödinger cat states of an atom.

PubMed

Johnson, K G; Wong-Campos, J D; Neyenhuis, B; Mizrahi, J; Monroe, C

2017-09-26

Mesoscopic quantum superpositions, or Schrödinger cat states, are widely studied for fundamental investigations of quantum measurement and decoherence as well as applications in sensing and quantum information science. The generation and maintenance of such states relies upon a balance between efficient external coherent control of the system and sufficient isolation from the environment. Here we create a variety of cat states of a single trapped atom's motion in a harmonic oscillator using ultrafast laser pulses. These pulses produce high fidelity impulsive forces that separate the atom into widely separated positions, without restrictions that typically limit the speed of the interaction or the size and complexity of the resulting motional superposition. This allows us to quickly generate and measure cat states larger than previously achieved in a harmonic oscillator, and create complex multi-component superposition states in atoms.Generation of mesoscopic quantum superpositions requires both reliable coherent control and isolation from the environment. Here, the authors succeed in creating a variety of cat states of a single trapped atom, mapping spin superpositions into spatial superpositions using ultrafast laser pulses.

Static shape control for flexible structures

NASA Technical Reports Server (NTRS)

Rodriguez, G.; Scheid, R. E., Jr.

1986-01-01

An integrated methodology is described for defining static shape control laws for large flexible structures. The techniques include modeling, identifying and estimating the control laws of distributed systems characterized in terms of infinite dimensional state and parameter spaces. The models are expressed as interconnected elliptic partial differential equations governing a range of static loads, with the capability of analyzing electromagnetic fields around antenna systems. A second-order analysis is carried out for statistical errors, and model parameters are determined by maximizing an appropriate defined likelihood functional which adjusts the model to observational data. The parameter estimates are derived from the conditional mean of the observational data, resulting in a least squares superposition of shape functions obtained from the structural model.

A complex study of 5-amino-3-methyl-4-[2-(5-amino-1,3,4-oxadiazolo)]-isoxazole monohydrate: A new low-molecular-weight immune response modifier

NASA Astrophysics Data System (ADS)

Ryng, Stanisław; Zimecki, Michał; Jezierska-Mazzarello, Aneta; Panek, Jarosław J.; Mączyński, Marcin; Głowiak, Tadeusz; Sawka-Dobrowolska, Wanda; Koll, Aleksander

2011-07-01

A new potential lead structure with immunological activity, 5-amino-3-methyl-4-[2-(5-amino-1,3,4-oxadiazolo)]-isoxazole monohydrate, was synthesized. A detailed description of synthesis is presented together with X-ray structural analysis. In vitro assays showed that the compound had a potent immunosuppressive activity. Next, Density Functional Theory (DFT) was employed to shed a light on molecular properties of the investigated isoxazole derivative. The molecular modeling part included geometric as well as electronic structure descriptions: (i) the conformational analysis was performed to localize the most appropriate conformation; (ii) the coordination energy and Basis Set Superposition Error (BSSE) were estimated for the complex of the isoxazole derivative interacting with water molecule; (iii) the potential energy distribution was used to assign molecular vibrations, and NBO population analysis served to describe the electronic structure; (iv) the electrostatic potential map was generated to provide the graphical presentation of regions exposed for intermolecular interactions. The contacts between the water molecule and the nitrogen atom of the isoxazole ring edge were present in the solid phase. On the other hand, the theoretical DFT prediction was that the oxygen atom of the edge should form a more stable complex with the water molecule.

Acceptance test of a commercially available software for automatic image registration of computed tomography (CT), magnetic resonance imaging (MRI) and 99mTc-methoxyisobutylisonitrile (MIBI) single-photon emission computed tomography (SPECT) brain images.

PubMed

Loi, Gianfranco; Dominietto, Marco; Manfredda, Irene; Mones, Eleonora; Carriero, Alessandro; Inglese, Eugenio; Krengli, Marco; Brambilla, Marco

2008-09-01

This note describes a method to characterize the performances of image fusion software (Syntegra) with respect to accuracy and robustness. Computed tomography (CT), magnetic resonance imaging (MRI), and single-photon emission computed tomography (SPECT) studies were acquired from two phantoms and 10 patients. Image registration was performed independently by two couples composed of one radiotherapist and one physicist by means of superposition of anatomic landmarks. Each couple performed jointly and saved the registration. The two solutions were averaged to obtain the gold standard registration. A new set of estimators was defined to identify translation and rotation errors in the coordinate axes, independently from point position in image field of view (FOV). Algorithms evaluated were local correlation (LC) for CT-MRI, normalized mutual information (MI) for CT-MRI, and CT-SPECT registrations. To evaluate accuracy, estimator values were compared to limiting values for the algorithms employed, both in phantoms and in patients. To evaluate robustness, different alignments between images taken from a sample patient were produced and registration errors determined. LC algorithm resulted accurate in CT-MRI registrations in phantoms, but exceeded limiting values in 3 of 10 patients. MI algorithm resulted accurate in CT-MRI and CT-SPECT registrations in phantoms; limiting values were exceeded in one case in CT-MRI and never reached in CT-SPECT registrations. Thus, the evaluation of robustness was restricted to the algorithm of MI both for CT-MRI and CT-SPECT registrations. The algorithm of MI proved to be robust: limiting values were not exceeded with translation perturbations up to 2.5 cm, rotation perturbations up to 10 degrees and roto-translational perturbation up to 3 cm and 5 degrees.

Practical purification scheme for decohered coherent-state superpositions via partial homodyne detection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Suzuki, Shigenari; Department of Electronics and Electrical Engineering, Keio University, 3-14-1, Hiyoshi, Kohoku-ku, Yokohama, 223-8522; Takeoka, Masahiro

2006-04-15

We present a simple protocol to purify a coherent-state superposition that has undergone a linear lossy channel. The scheme constitutes only a single beam splitter and a homodyne detector, and thus is experimentally feasible. In practice, a superposition of coherent states is transformed into a classical mixture of coherent states by linear loss, which is usually the dominant decoherence mechanism in optical systems. We also address the possibility of producing a larger amplitude superposition state from decohered states, and show that in most cases the decoherence of the states are amplified along with the amplitude.

The principle of superposition and its application in ground-water hydraulics

USGS Publications Warehouse

Reilly, Thomas E.; Franke, O. Lehn; Bennett, Gordon D.

1987-01-01

The principle of superposition, a powerful mathematical technique for analyzing certain types of complex problems in many areas of science and technology, has important applications in ground-water hydraulics and modeling of ground-water systems. The principle of superposition states that problem solutions can be added together to obtain composite solutions. This principle applies to linear systems governed by linear differential equations. This report introduces the principle of superposition as it applies to ground-water hydrology and provides background information, discussion, illustrative problems with solutions, and problems to be solved by the reader.

The principle of superposition and its application in ground-water hydraulics

USGS Publications Warehouse

Reilly, T.E.; Franke, O.L.; Bennett, G.D.

1984-01-01

The principle of superposition, a powerful methematical technique for analyzing certain types of complex problems in many areas of science and technology, has important application in ground-water hydraulics and modeling of ground-water systems. The principle of superposition states that solutions to individual problems can be added together to obtain solutions to complex problems. This principle applies to linear systems governed by linear differential equations. This report introduces the principle of superposition as it applies to groundwater hydrology and provides background information, discussion, illustrative problems with solutions, and problems to be solved by the reader. (USGS)

Teleportation of Unknown Superpositions of Collective Atomic Coherent States

NASA Astrophysics Data System (ADS)

Zheng, Shi-Biao

2001-06-01

We propose a scheme to teleport an unknown superposition of two atomic coherent states with different phases. Our scheme is based on resonant and dispersive atom-field interaction. Our scheme provides a possibility of teleporting macroscopic superposition states of many atoms first time. The project supported by National Natural Science Foundation of China under Grant No. 60008003

Student Ability to Distinguish between Superposition States and Mixed States in Quantum Mechanics

ERIC Educational Resources Information Center

Passante, Gina; Emigh, Paul J.; Shaffer, Peter S.

2015-01-01

Superposition gives rise to the probabilistic nature of quantum mechanics and is therefore one of the concepts at the heart of quantum mechanics. Although we have found that many students can successfully use the idea of superposition to calculate the probabilities of different measurement outcomes, they are often unable to identify the…

Nonclassical Properties of Q-Deformed Superposition Light Field State

NASA Technical Reports Server (NTRS)

Ren, Min; Shenggui, Wang; Ma, Aiqun; Jiang, Zhuohong

1996-01-01

In this paper, the squeezing effect, the bunching effect and the anti-bunching effect of the superposition light field state which involving q-deformation vacuum state and q-Glauber coherent state are studied, the controllable q-parameter of the squeezing effect, the bunching effect and the anti-bunching effect of q-deformed superposition light field state are obtained.

Numerical research on the lateral global buckling characteristics of a high temperature and pressure pipeline with two initial imperfections

PubMed Central

Liu, Wenbin; Liu, Aimin

2018-01-01

With the exploitation of offshore oil and gas gradually moving to deep water, higher temperature differences and pressure differences are applied to the pipeline system, making the global buckling of the pipeline more serious. For unburied deep-water pipelines, the lateral buckling is the major buckling form. The initial imperfections widely exist in the pipeline system due to manufacture defects or the influence of uneven seabed, and the distribution and geometry features of initial imperfections are random. They can be divided into two kinds based on shape: single-arch imperfections and double-arch imperfections. This paper analyzed the global buckling process of a pipeline with 2 initial imperfections by using a numerical simulation method and revealed how the ratio of the initial imperfection’s space length to the imperfection’s wavelength and the combination of imperfections affects the buckling process. The results show that a pipeline with 2 initial imperfections may suffer the superposition of global buckling. The growth ratios of buckling displacement, axial force and bending moment in the superposition zone are several times larger than no buckling superposition pipeline. The ratio of the initial imperfection’s space length to the imperfection’s wavelength decides whether a pipeline suffers buckling superposition. The potential failure point of pipeline exhibiting buckling superposition is as same as the no buckling superposition pipeline, but the failure risk of pipeline exhibiting buckling superposition is much higher. The shape and direction of two nearby imperfections also affects the failure risk of pipeline exhibiting global buckling superposition. The failure risk of pipeline with two double-arch imperfections is higher than pipeline with two single-arch imperfections. PMID:29554123

On the Use of Material-Dependent Damping in ANSYS for Mode Superposition Transient Analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nie, J.; Wei, X.

The mode superposition method is often used for dynamic analysis of complex structures, such as the seismic Category I structures in nuclear power plants, in place of the less efficient full method, which uses the full system matrices for calculation of the transient responses. In such applications, specification of material-dependent damping is usually desirable because complex structures can consist of multiple types of materials that may have different energy dissipation capabilities. A recent review of the ANSYS manual for several releases found that the use of material-dependent damping is not clearly explained for performing a mode superposition transient dynamic analysis.more » This paper includes several mode superposition transient dynamic analyses using different ways to specify damping in ANSYS, in order to determine how material-dependent damping can be specified conveniently in a mode superposition transient dynamic analysis.« less

Testing the quantum superposition principle: matter waves and beyond

NASA Astrophysics Data System (ADS)

Ulbricht, Hendrik

2015-05-01

New technological developments allow to explore the quantum properties of very complex systems, bringing the question of whether also macroscopic systems share such features, within experimental reach. The interest in this question is increased by the fact that, on the theory side, many suggest that the quantum superposition principle is not exact, departures from it being the larger, the more macroscopic the system. Testing the superposition principle intrinsically also means to test suggested extensions of quantum theory, so-called collapse models. We will report on three new proposals to experimentally test the superposition principle with nanoparticle interferometry, optomechanical devices and by spectroscopic experiments in the frequency domain. We will also report on the status of optical levitation and cooling experiments with nanoparticles in our labs, towards an Earth bound matter-wave interferometer to test the superposition principle for a particle mass of one million amu (atomic mass unit).

Quantum state engineering by a coherent superposition of photon subtraction and addition

NASA Astrophysics Data System (ADS)

Lee, Su-Yong; Nha, Hyunchul

2011-10-01

We study a coherent superposition tâ+r↠of field annihilation and creation operator acting on continuous variable systems and propose its application for quantum state engineering. We propose an experimental scheme to implement this elementary coherent operation and discuss its usefulness to produce an arbitrary superposition of number states involving up to two photons.

Composite and case study analyses of the large-scale environments associated with West Pacific Polar and subtropical vertical jet superposition events

NASA Astrophysics Data System (ADS)

Handlos, Zachary J.

Though considerable research attention has been devoted to examination of the Northern Hemispheric polar and subtropical jet streams, relatively little has been directed toward understanding the circumstances that conspire to produce the relatively rare vertical superposition of these usually separate features. This dissertation investigates the structure and evolution of large-scale environments associated with jet superposition events in the northwest Pacific. An objective identification scheme, using NCEP/NCAR Reanalysis 1 data, is employed to identify all jet superpositions in the west Pacific (30-40°N, 135-175°E) for boreal winters (DJF) between 1979/80 - 2009/10. The analysis reveals that environments conducive to west Pacific jet superposition share several large-scale features usually associated with East Asian Winter Monsoon (EAWM) northerly cold surges, including the presence of an enhanced Hadley Cell-like circulation within the jet entrance region. It is further demonstrated that several EAWM indices are statistically significantly correlated with jet superposition frequency in the west Pacific. The life cycle of EAWM cold surges promotes interaction between tropical convection and internal jet dynamics. Low potential vorticity (PV), high theta e tropical boundary layer air, exhausted by anomalous convection in the west Pacific lower latitudes, is advected poleward towards the equatorward side of the jet in upper tropospheric isentropic layers resulting in anomalous anticyclonic wind shear that accelerates the jet. This, along with geostrophic cold air advection in the left jet entrance region that drives the polar tropopause downward through the jet core, promotes the development of the deep, vertical PV wall characteristic of superposed jets. West Pacific jet superpositions preferentially form within an environment favoring the aforementioned characteristics regardless of EAWM seasonal strength. Post-superposition, it is shown that the west Pacific jet extends eastward and is associated with an upper tropospheric cyclonic (anticyclonic) anomaly in its left (right) exit region. A downstream ridge is present over northwest Canada, and within the strong EAWM environment, a wavier flow over North America is observed relative to the neutral EAWM environment. Preliminary investigation of the two weak EAWM season superpositions reveals a Kona Low type feature post-superposition. This is associated with anomalous convection reminiscent of an atmospheric river southwest of Mexico.

Probabilistic quantum cloning of a subset of linearly dependent states

NASA Astrophysics Data System (ADS)

Rui, Pinshu; Zhang, Wen; Liao, Yanlin; Zhang, Ziyun

2018-02-01

It is well known that a quantum state, secretly chosen from a certain set, can be probabilistically cloned with positive cloning efficiencies if and only if all the states in the set are linearly independent. In this paper, we focus on probabilistic quantum cloning of a subset of linearly dependent states. We show that a linearly-independent subset of linearly-dependent quantum states {| Ψ 1⟩,| Ψ 2⟩,…,| Ψ n ⟩} can be probabilistically cloned if and only if any state in the subset cannot be expressed as a linear superposition of the other states in the set {| Ψ 1⟩,| Ψ 2⟩,…,| Ψ n ⟩}. The optimal cloning efficiencies are also investigated.

Direct Demonstration of the Concept of Unrestricted Effective-Medium Approximation

NASA Technical Reports Server (NTRS)

Mishchenko, Michael I.; Dlugach, Zhanna M.; Zakharova, Nadezhda T.

2014-01-01

The modified unrestricted effective-medium refractive index is defined as one that yields accurate values of a representative set of far-field scattering characteristics (including the scattering matrix) for an object made of randomly heterogeneous materials. We validate the concept of the modified unrestricted effective-medium refractive index by comparing numerically exact superposition T-matrix results for a spherical host randomly filled with a large number of identical small inclusions and Lorenz-Mie results for a homogeneous spherical counterpart. A remarkable quantitative agreement between the superposition T-matrix and Lorenz-Mie scattering matrices over the entire range of scattering angles demonstrates unequivocally that the modified unrestricted effective-medium refractive index is a sound (albeit still phenomenological) concept provided that the size parameter of the inclusions is sufficiently small and their number is sufficiently large. Furthermore, it appears that in cases when the concept of the modified unrestricted effective-medium refractive index works, its actual value is close to that predicted by the Maxwell-Garnett mixing rule.

Structure and stability of fluorine-substituted benzene-argon complexes: The decisive role of exchange-repulsion and dispersion interactions

NASA Astrophysics Data System (ADS)

Tarakeshwar, P.; Kim, Kwang S.; Kraka, Elfi; Cremer, Dieter

2001-10-01

The van der Waals complexes benzene-argon (BAr), fluorobenzene-argon (FAr), p-difluorobenzene-argon (DAr) are investigated at the second-order Møller-Plesset (MP2) level of theory using the 6-31+G(d), cc-pVDZ, aug-cc-pVTZ, and [7s4p2d1f/4s3p1d/3s1p] basis sets. Geometries, binding energies, harmonic vibrational frequencies, and density distribution are calculated where basis set superposition errors are corrected with the counterpoise method. Binding energies turn out to be almost identical (MP2/[7s4p2d1f/4s3p1d/3s1p]: 408, 409, 408 cm-1) for BAr, FAr, and DAr. Vibrationally corrected binding energies (357, 351, 364 cm-1) agree well with experimental values (340, 344, and 339 cm-1). Symmetry adapted perturbation theory (SAPT) is used to decompose binding energies and to examine the influence of attractive and repulsive components. Fluorine substituents lead to a contraction of the π density of the benzene ring, thus reducing the destabilizing exchange-repulsion and exchange-induction effects. At the same time, both the polarizing power and the polarizability of the π-density of the benzene derivative decreases thus reducing stabilizing induction and dispersion interactions. Stabilizing and destabilizing interactions largely cancel each other out to give comparable binding energies. The equilibrium geometry of the Ar complex is also a result of the decisive influence of exchange-repulsion and dispersive interactions.

Coupled-cluster, Möller Plesset (MP2), Density Fitted Local MP2, and Density Functional Theory Examination of the Energetic and Structural Features of Hydrophobic Solvation: Water and Pentane

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghadar, Yasaman; Clark, Aurora E.

2012-02-02

The interaction potentials between immiscible polar and non-polar solvents are a major driving force behind the formation of liquid:liquid interfaces. In this work, the interaction energy of water–pentane dimer has been determined using coupled-cluster theory with single double (triple) excitations [CCSD(T)], 2nd order Möller Plesset perturbation theory (MP2), density fitted local MP2 (DF-LMP2), as well as density functional theory using a wide variety of density functionals and several different basis sets. The M05-2X exchange correlation functionals exhibit excellent agreement with CCSD(T) and DF-LMP2 after taking into account basis set superposition error. The gas phase water–pentane interaction energy is found tomore » be quite sensitive to the specific pentane isomer (2,2- dimethylpropane vs. n-pentane) and relative orientation of the monomeric constituents. Subsequent solution phase cluster calculations of 2,2-dimethylpropane and n-pentane solvated by water indicate a positive free energy of solvation that is in good agreement with available experimental data. Structural parameters are quite sensitive to the density functional employed and reflect differences in the two-body interaction energy calculated by each method. In contrast, cluster calculations of pentane solvation of H2O solute are found to be inadequate for describing the organic solvent, likely due to limitations associated with the functionals employed (B3LYP, BHandH, and M05-2X).« less

Performance of the Effective Core Potentials of Ca, Hg and Pb in Complexes with Ligands Containing N and O Donor Atoms.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ramirez, Jose Z.; Vargas, Rubicelia; Garza, Jorge

This paper presents a systematic study of the performance of the relativistic effective core potentials (RECPs) proposed by Stoll-Preuss, Christiansen-Ermler and Hay-Wadt for Ca2+, Hg2+ and Pb2+. The RECPs performance is studied when these cations are combined with ethylene glycol, 2-aminoethanol and ethylenediamine to form bidentate complexes. First, the description of the bidentate ligands is analyzed with the Kohn-Sham method by using SVWN, BLYP and B3LYP exchange-correlation functionals and they are compared with the Moeller-Plesset perturbation theory (MP2), for all these methods the TZVP basis set was used. We found that the BLYP exchange-correlation functional gives similar results that thosemore » obtained by the B3LYP and MP2 methods. Thus, the bidentate metal complexes were studied with the BLYP method combined with the RECPs. In order to compare RECPs performance, all the systems considered in this work were studied with the relativistic all-electron Douglas-Kroll (DK3) method. We observed that the Christiansen-Ermler RECPs give the best energetic and geometrical description for Ca and Hg complexes when compared with the all-electron method. For Pb complexes the spin-orbit interaction and Basis Set Superposition error must be taken into account in the RECP. In general, the trend showed in the complexation energies with the all-electron method is followed by the complexation energies computed with all the pseudopotential tested in this work. Battelle operates PNNL for the USDOE.« less

Litigated Metal Clusters - Structures, Energy and Reactivity

DTIC Science & Technology

2016-04-01

projection superposition approximation ( PSA ) algorithm through a more careful consideration of how to calculate cross sections for elongated molecules...superposition approximation ( PSA ) is now complete. We have made it available free of charge to the scientific community on a dedicated website at UCSB. We...by AFOSR. We continued to improve the projection superposition approximation ( PSA ) algorithm through a more careful consideration of how to calculate

Multichannel Polarization-Controllable Superpositions of Orbital Angular Momentum States.

PubMed

Yue, Fuyong; Wen, Dandan; Zhang, Chunmei; Gerardot, Brian D; Wang, Wei; Zhang, Shuang; Chen, Xianzhong

2017-04-01

A facile metasurface approach is shown to realize polarization-controllable multichannel superpositions of orbital angular momentum (OAM) states with various topological charges. By manipulating the polarization state of the incident light, four kinds of superpositions of OAM states are realized using a single metasurface consisting of space-variant arrays of gold nanoantennas. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Improved automatic estimation of winds at the cloud top of Venus using superposition of cross-correlation surfaces

NASA Astrophysics Data System (ADS)

Ikegawa, Shinichi; Horinouchi, Takeshi

2016-06-01

Accurate wind observation is a key to study atmospheric dynamics. A new automated cloud tracking method for the dayside of Venus is proposed and evaluated by using the ultraviolet images obtained by the Venus Monitoring Camera onboard the Venus Express orbiter. It uses multiple images obtained successively over a few hours. Cross-correlations are computed from the pair combinations of the images and are superposed to identify cloud advection. It is shown that the superposition improves the accuracy of velocity estimation and significantly reduces false pattern matches that cause large errors. Two methods to evaluate the accuracy of each of the obtained cloud motion vectors are proposed. One relies on the confidence bounds of cross-correlation with consideration of anisotropic cloud morphology. The other relies on the comparison of two independent estimations obtained by separating the successive images into two groups. The two evaluations can be combined to screen the results. It is shown that the accuracy of the screened vectors are very high to the equatorward of 30 degree, while it is relatively low at higher latitudes. Analysis of them supports the previously reported existence of day-to-day large-scale variability at the cloud deck of Venus, and it further suggests smaller-scale features. The product of this study is expected to advance the dynamics of venusian atmosphere.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Volkoff, T. J., E-mail: adidasty@gmail.com

We motivate and introduce a class of “hierarchical” quantum superposition states of N coupled quantum oscillators. Unlike other well-known multimode photonic Schrödinger-cat states such as entangled coherent states, the hierarchical superposition states are characterized as two-branch superpositions of tensor products of single-mode Schrödinger-cat states. In addition to analyzing the photon statistics and quasiprobability distributions of prominent examples of these nonclassical states, we consider their usefulness for highprecision quantum metrology of nonlinear optical Hamiltonians and quantify their mode entanglement. We propose two methods for generating hierarchical superpositions in N = 2 coupled microwave cavities, exploiting currently existing quantum optical technology formore » generating entanglement between spatially separated electromagnetic field modes.« less

Space-variant polarization patterns of non-collinear Poincaré superpositions

NASA Astrophysics Data System (ADS)

Galvez, E. J.; Beach, K.; Zeosky, J. J.; Khajavi, B.

2015-03-01

We present analysis and measurements of the polarization patterns produced by non-collinear superpositions of Laguerre-Gauss spatial modes in orthogonal polarization states, which are known as Poincaré modes. Our findings agree with predictions (I. Freund Opt. Lett. 35, 148-150 (2010)), that superpositions containing a C-point lead to a rotation of the polarization ellipse in 3-dimensions. Here we do imaging polarimetry of superpositions of first- and zero-order spatial modes at relative beam angles of 0-4 arcmin. We find Poincaré-type polarization patterns showing fringes in polarization orientation, but which preserve the polarization-singularity index for all three cases of C-points: lemons, stars and monstars.

Non-coaxial superposition of vector vortex beams.

PubMed

Aadhi, A; Vaity, Pravin; Chithrabhanu, P; Reddy, Salla Gangi; Prabakar, Shashi; Singh, R P

2016-02-10

Vector vortex beams are classified into four types depending upon spatial variation in their polarization vector. We have generated all four of these types of vector vortex beams by using a modified polarization Sagnac interferometer with a vortex lens. Further, we have studied the non-coaxial superposition of two vector vortex beams. It is observed that the superposition of two vector vortex beams with same polarization singularity leads to a beam with another kind of polarization singularity in their interaction region. The results may be of importance in ultrahigh security of the polarization-encrypted data that utilizes vector vortex beams and multiple optical trapping with non-coaxial superposition of vector vortex beams. We verified our experimental results with theory.

Oblique superposition of two elliptically polarized lightwaves using geometric algebra: is energy-momentum conserved?

PubMed

Sze, Michelle Wynne C; Sugon, Quirino M; McNamara, Daniel J

2010-11-01

In this paper, we use Clifford (geometric) algebra Cl(3,0) to verify if electromagnetic energy-momentum density is still conserved for oblique superposition of two elliptically polarized plane waves with the same frequency. We show that energy-momentum conservation is valid at any time only for the superposition of two counter-propagating elliptically polarized plane waves. We show that the time-average energy-momentum of the superposition of two circularly polarized waves with opposite handedness is conserved regardless of the propagation directions of the waves. And, we show that the resulting momentum density of the superposed waves generally has a vector component perpendicular to the momentum densities of the individual waves.

Graded-Index Optics are Matched to Optical Geometry in the Superposition Eyes of Scarab Beetles

NASA Astrophysics Data System (ADS)

McIntyre, P.; Caveney, S.

1985-11-01

Detailed measurements were made of the gradients of refractive index (g.r.i.) and relevant optical properties of the lens components in the ventral superposition eyes of three crepuscular species of the dung-beetle genus Onitis (Scarabaeinae). Each ommatidial lens has two components, a corneal facet and a crystalline cone; in both of these, the gradients provide a significant proportion of the refractive power. The spatial relationship between the lenses and the retina (optical geometry) was also determined. A computer ray-trace model based on these data was used to analyse the optical properties of the lenses and of the eye as a whole. Ray traces were done in two and three dimensions. The ommatidial lenses in all three species are afocal g.r.i. telescopes of low angular magnification. Parallel incident rays emerge approximately parallel for all angles of incidence up to the maximum. The superposition image of a distant point source is a small patch of light about the size of a rhabdom. There are obvious differences in the lens properties of the three species, most significantly in the shape of the refractive-index gradients in the crystalline cone, in the extent of the g.r.i. region in the two lens components and in the front-surface curvature of the corneal facet lens. These give rise to different angular magnifications M of the ommatidial lenses, the values for the three species being 1.7, 1.3, 1.0. This variation in M is matched by a variation in optical geometry, most evident in the different clear-zone widths. As a result, the level of the best superposition image lies close to the retina in the model eyes of all three species. The angular magnification also sets the maximum aperture or pupil of the eye and hence the brightness of the image on the retina. The smaller M, the larger the aperture and the brighter the image. By adopting a suitable value for M and the appropriate eye geometry, an eye can set image brightness and hence sensitivity within a certain range. Differences in the eye design are related to when the beetles fly at dusk. Flight experiments comparing two of the species show that the species with the higher value for M and corresponding lower sensitivity, initiates and terminates its flight earlier in the dusk than the other species with 2.8 times the sensitivity.

Tooth-meshing-harmonic static-transmission-error amplitudes of helical gears

NASA Astrophysics Data System (ADS)

Mark, William D.

2018-01-01

The static transmission errors of meshing gear pairs arise from deviations of loaded tooth working surfaces from equispaced perfect involute surfaces. Such deviations consist of tooth-pair elastic deformations and geometric deviations (modifications) of tooth working surfaces. To a very good approximation, the static-transmission-error tooth-meshing-harmonic amplitudes of helical gears are herein expressed by superposition of Fourier transforms of the quantities: (1) the combination of tooth-pair elastic deformations and geometric tooth-pair modifications and (2) fractional mesh-stiffness fluctuations, each quantity (1) and (2) expressed as a function of involute "roll distance." Normalization of the total roll-distance single-tooth contact span to unity allows tooth-meshing-harmonic amplitudes to be computed for different shapes of the above-described quantities (1) and (2). Tooth-meshing harmonics p = 1, 2, … are shown to occur at Fourier-transform harmonic values of Qp, p = 1, 2, …, where Q is the actual (total) contact ratio, thereby verifying its importance in minimizing transmission-error tooth-meshing-harmonic amplitudes. Two individual shapes and two series of shapes of the quantities (1) and (2) are chosen to illustrate a wide variety of shapes. In most cases representative of helical gears, tooth-meshing-harmonic values p = 1, 2, … are shown to occur in Fourier-transform harmonic regions governed by discontinuities arising from tooth-pair-contact initiation and termination, thereby showing the importance of minimizing such discontinuities. Plots and analytical expressions for all such Fourier transforms are presented, thereby illustrating the effects of various types of tooth-working-surface modifications and tooth-pair stiffnesses on transmission-error generation.

Mood congruent tuning of reward expectation in positive mood: evidence from FRN and theta modulations

PubMed Central

Pourtois, Gilles

2017-01-01

Abstract Positive mood broadens attention and builds additional mental resources. However, its effect on performance monitoring and reward prediction errors remain unclear. To examine this issue, we used a standard mood induction procedure (based on guided imagery) and asked 45 participants to complete a gambling task suited to study reward prediction errors by means of the feedback-related negativity (FRN) and mid-frontal theta band power. Results showed a larger FRN for negative feedback as well as a lack of reward expectation modulation for positive feedback at the theta level with positive mood, relative to a neutral mood condition. A control analysis showed that this latter result could not be explained by the mere superposition of the event-related brain potential component on the theta oscillations. Moreover, these neurophysiological effects were evidenced in the absence of impairments at the behavioral level or increase in autonomic arousal with positive mood, suggesting that this mood state reliably altered brain mechanisms of reward prediction errors during performance monitoring. We interpret these new results as reflecting a genuine mood congruency effect, whereby reward is anticipated as the default outcome with positive mood and therefore processed as unsurprising (even when it is unlikely), while negative feedback is perceived as unexpected. PMID:28199707

Ab initio O(N) elongation-counterpoise method for BSSE-corrected interaction energy analyses in biosystems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Orimoto, Yuuichi; Xie, Peng; Liu, Kai

2015-03-14

An Elongation-counterpoise (ELG-CP) method was developed for performing accurate and efficient interaction energy analysis and correcting the basis set superposition error (BSSE) in biosystems. The method was achieved by combining our developed ab initio O(N) elongation method with the conventional counterpoise method proposed for solving the BSSE problem. As a test, the ELG-CP method was applied to the analysis of the DNAs’ inter-strands interaction energies with respect to the alkylation-induced base pair mismatch phenomenon that causes a transition from G⋯C to A⋯T. It was found that the ELG-CP method showed high efficiency (nearly linear-scaling) and high accuracy with a negligiblymore » small energy error in the total energy calculations (in the order of 10{sup −7}–10{sup −8} hartree/atom) as compared with the conventional method during the counterpoise treatment. Furthermore, the magnitude of the BSSE was found to be ca. −290 kcal/mol for the calculation of a DNA model with 21 base pairs. This emphasizes the importance of BSSE correction when a limited size basis set is used to study the DNA models and compare small energy differences between them. In this work, we quantitatively estimated the inter-strands interaction energy for each possible step in the transition process from G⋯C to A⋯T by the ELG-CP method. It was found that the base pair replacement in the process only affects the interaction energy for a limited area around the mismatch position with a few adjacent base pairs. From the interaction energy point of view, our results showed that a base pair sliding mechanism possibly occurs after the alkylation of guanine to gain the maximum possible number of hydrogen bonds between the bases. In addition, the steps leading to the A⋯T replacement accompanied with replications were found to be unfavorable processes corresponding to ca. 10 kcal/mol loss in stabilization energy. The present study indicated that the ELG-CP method is promising for performing effective interaction energy analyses in biosystems.« less

Experimental quantum-cryptography scheme based on orthogonal states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Avella, Alessio; Brida, Giorgio; Degiovanni, Ivo Pietro

2010-12-15

Since, in general, nonorthogonal states cannot be cloned, any eavesdropping attempt in a quantum-communication scheme using nonorthogonal states as carriers of information introduces some errors in the transmission, leading to the possibility of detecting the spy. Usually, orthogonal states are not used in quantum-cryptography schemes since they can be faithfully cloned without altering the transmitted data. Nevertheless, L. Goldberg and L. Vaidman [Phys. Rev. Lett. 75, 1239 (1995)] proposed a protocol in which, even if the data exchange is realized using two orthogonal states, any attempt to eavesdrop is detectable by the legal users. In this scheme the orthogonal statesmore » are superpositions of two localized wave packets traveling along separate channels. Here we present an experiment realizing this scheme.« less

Torsion effect of swing frame on the measurement of horizontal two-plane balancing machine

NASA Astrophysics Data System (ADS)

Wang, Qiuxiao; Wang, Dequan; He, Bin; Jiang, Pan; Wu, Zhaofu; Fu, Xiaoyan

2017-03-01

In this paper, the vibration model of swing frame of two-plane balancing machine is established to calculate the vibration center position of swing frame first. The torsional stiffness formula of spring plate twisting around the vibration center is then deduced by using superposition principle. Finally, the dynamic balancing experiments prove the irrationality of A-B-C algorithm which ignores the torsion effect, and show that the torsional stiffness deduced by experiments is consistent with the torsional stiffness calculated by theory. The experimental datas show the influence of the torsion effect of swing frame on the separation ratio of sided balancing machines, which reveals the sources of measurement error and assesses the application scope of A-B-C algorithm.

Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.

PubMed

Liu, Yuan; Zhao, Jijun; Li, Fengyu; Chen, Zhongfang

2013-01-15

Accurate description of hydrogen-bonding energies between water molecules and van der Waals interactions between guest molecules and host water cages is crucial for study of methane hydrates (MHs). Using high-level ab initio MP2 and CCSD(T) results as the reference, we carefully assessed the performance of a variety of exchange-correlation functionals and various basis sets in describing the noncovalent interactions in MH. The functionals under investigation include the conventional GGA, meta-GGA, and hybrid functionals (PBE, PW91, TPSS, TPSSh, B3LYP, and X3LYP), long-range corrected functionals (ωB97X, ωB97, LC-ωPBE, CAM-B3LYP, and LC-TPSS), the newly developed Minnesota class functionals (M06-L, M06-HF, M06, and M06-2X), and the dispersion-corrected density functional theory (DFT) (DFT-D) methods (B97-D, ωB97X-D, PBE-TS, PBE-Grimme, and PW91-OBS). We found that the conventional functionals are not suitable for MH, notably, the widely used B3LYP functional even predicts repulsive interaction between CH(4) and (H(2)O)(6) cluster. M06-2X is the best among the M06-Class functionals. The ωB97X-D outperforms the other DFT-D methods and is recommended for accurate first-principles calculations of MH. B97-D is also acceptable as a compromise of computational cost and precision. Considering both accuracy and efficiency, B97-D, ωB97X-D, and M06-2X functional with 6-311++G(2d,2p) basis set without basis set superposition error (BSSE) correction are recommended. Though a fairly large basis set (e.g., aug-cc-pVTZ) and BSSE correction are necessary for a reliable MP2 calculation, DFT methods are less sensitive to the basis set and BSSE correction if the basis set is sufficient (e.g., 6-311++G(2d,2p)). These assessments provide useful guidance for choosing appropriate methodology of first-principles simulation of MH and related systems. © 2012 Wiley Periodicals, Inc. Copyright © 2012 Wiley Periodicals, Inc.

The effect of tandem-ovoid titanium applicator on points A, B, bladder, and rectum doses in gynecological brachytherapy using 192Ir.

PubMed

Sadeghi, Mohammad Hosein; Sina, Sedigheh; Mehdizadeh, Amir; Faghihi, Reza; Moharramzadeh, Vahed; Meigooni, Ali Soleimani

2018-02-01

The dosimetry procedure by simple superposition accounts only for the self-shielding of the source and does not take into account the attenuation of photons by the applicators. The purpose of this investigation is an estimation of the effects of the tandem and ovoid applicator on dose distribution inside the phantom by MCNP5 Monte Carlo simulations. In this study, the superposition method is used for obtaining the dose distribution in the phantom without using the applicator for a typical gynecological brachytherapy (superposition-1). Then, the sources are simulated inside the tandem and ovoid applicator to identify the effect of applicator attenuation (superposition-2), and the dose at points A, B, bladder, and rectum were compared with the results of superposition. The exact dwell positions, times of the source, and positions of the dosimetry points were determined in images of a patient and treatment data of an adult woman patient from a cancer center. The MCNP5 Monte Carlo (MC) code was used for simulation of the phantoms, applicators, and the sources. The results of this study showed no significant differences between the results of superposition method and the MC simulations for different dosimetry points. The difference in all important dosimetry points was found to be less than 5%. According to the results, applicator attenuation has no significant effect on the calculated points dose, the superposition method, adding the dose of each source obtained by the MC simulation, can estimate the dose to points A, B, bladder, and rectum with good accuracy.

Entanglement and quantum superposition induced by a single photon

NASA Astrophysics Data System (ADS)

Lü, Xin-You; Zhu, Gui-Lei; Zheng, Li-Li; Wu, Ying

2018-03-01

We predict the occurrence of single-photon-induced entanglement and quantum superposition in a hybrid quantum model, introducing an optomechanical coupling into the Rabi model. Originally, it comes from the photon-dependent quantum property of the ground state featured by the proposed hybrid model. It is associated with a single-photon-induced quantum phase transition, and is immune to the A2 term of the spin-field interaction. Moreover, the obtained quantum superposition state is actually a squeezed cat state, which can significantly enhance precision in quantum metrology. This work offers an approach to manipulate entanglement and quantum superposition with a single photon, which might have potential applications in the engineering of new single-photon quantum devices, and also fundamentally broaden the regime of cavity QED.

[The expression of sadness in a working class bairro in Salvador, Bahia, Brazil].

PubMed

Costa, L A; Pereira, A M

1995-01-01

This paper examines the peculiarities of the expression of emotion in a poor neighborhood from Northeastern Brazil, the bairro of Nordeste de Amaralina, in Salvador, Bahia. Focusing on the expression of sadness, we built a scheme in which to understand how the informants perceive, identify, and deal with this emotion in the course of their daily lives. We attempted to reach an understanding of the wavs people in the bairro interpret sadness. In order to accomplish this goal. we built a semantic network which revealed three main clusters of emotional expression: the inner set, the bodily set, and the interactional set. We came to realize the various superpositions benween the universe of emotional expression and the local concept of person.

Numerical Procedure to Forecast the Tsunami Parameters from a Database of Pre-Simulated Seismic Unit Sources

NASA Astrophysics Data System (ADS)

Jiménez, César; Carbonel, Carlos; Rojas, Joel

2018-04-01

We have implemented a numerical procedure to forecast the parameters of a tsunami, such as the arrival time of the front of the first wave and the maximum wave height in real and virtual tidal stations along the Peruvian coast, with this purpose a database of pre-computed synthetic tsunami waveforms (or Green functions) was obtained from numerical simulation of seismic unit sources (dimension: 50 × 50 km2) for subduction zones from southern Chile to northern Mexico. A bathymetry resolution of 30 arc-sec (approximately 927 m) was used. The resulting tsunami waveform is obtained from the superposition of synthetic waveforms corresponding to several seismic unit sources contained within the tsunami source geometry. The numerical procedure was applied to the Chilean tsunami of April 1, 2014. The results show a very good correlation for stations with wave amplitude greater than 1 m, in the case of the Arica tide station an error (from the maximum height of the observed and simulated waveform) of 3.5% was obtained, for Callao station the error was 12% and the largest error was in Chimbote with 53.5%, however, due to the low amplitude of the Chimbote wave (<1 m), the overestimated error, in this case, is not important for evacuation purposes. The aim of the present research is tsunami early warning, where speed is required rather than accuracy, so the results should be taken as preliminary.

Subsecond dopamine fluctuations in human striatum encode superposed error signals about actual and counterfactual reward

PubMed Central

Kishida, Kenneth T.; Saez, Ignacio; Lohrenz, Terry; Witcher, Mark R.; Laxton, Adrian W.; Tatter, Stephen B.; White, Jason P.; Ellis, Thomas L.; Phillips, Paul E. M.; Montague, P. Read

2016-01-01

In the mammalian brain, dopamine is a critical neuromodulator whose actions underlie learning, decision-making, and behavioral control. Degeneration of dopamine neurons causes Parkinson’s disease, whereas dysregulation of dopamine signaling is believed to contribute to psychiatric conditions such as schizophrenia, addiction, and depression. Experiments in animal models suggest the hypothesis that dopamine release in human striatum encodes reward prediction errors (RPEs) (the difference between actual and expected outcomes) during ongoing decision-making. Blood oxygen level-dependent (BOLD) imaging experiments in humans support the idea that RPEs are tracked in the striatum; however, BOLD measurements cannot be used to infer the action of any one specific neurotransmitter. We monitored dopamine levels with subsecond temporal resolution in humans (n = 17) with Parkinson’s disease while they executed a sequential decision-making task. Participants placed bets and experienced monetary gains or losses. Dopamine fluctuations in the striatum fail to encode RPEs, as anticipated by a large body of work in model organisms. Instead, subsecond dopamine fluctuations encode an integration of RPEs with counterfactual prediction errors, the latter defined by how much better or worse the experienced outcome could have been. How dopamine fluctuations combine the actual and counterfactual is unknown. One possibility is that this process is the normal behavior of reward processing dopamine neurons, which previously had not been tested by experiments in animal models. Alternatively, this superposition of error terms may result from an additional yet-to-be-identified subclass of dopamine neurons. PMID:26598677

Subsecond dopamine fluctuations in human striatum encode superposed error signals about actual and counterfactual reward.

PubMed

Kishida, Kenneth T; Saez, Ignacio; Lohrenz, Terry; Witcher, Mark R; Laxton, Adrian W; Tatter, Stephen B; White, Jason P; Ellis, Thomas L; Phillips, Paul E M; Montague, P Read

2016-01-05

In the mammalian brain, dopamine is a critical neuromodulator whose actions underlie learning, decision-making, and behavioral control. Degeneration of dopamine neurons causes Parkinson's disease, whereas dysregulation of dopamine signaling is believed to contribute to psychiatric conditions such as schizophrenia, addiction, and depression. Experiments in animal models suggest the hypothesis that dopamine release in human striatum encodes reward prediction errors (RPEs) (the difference between actual and expected outcomes) during ongoing decision-making. Blood oxygen level-dependent (BOLD) imaging experiments in humans support the idea that RPEs are tracked in the striatum; however, BOLD measurements cannot be used to infer the action of any one specific neurotransmitter. We monitored dopamine levels with subsecond temporal resolution in humans (n = 17) with Parkinson's disease while they executed a sequential decision-making task. Participants placed bets and experienced monetary gains or losses. Dopamine fluctuations in the striatum fail to encode RPEs, as anticipated by a large body of work in model organisms. Instead, subsecond dopamine fluctuations encode an integration of RPEs with counterfactual prediction errors, the latter defined by how much better or worse the experienced outcome could have been. How dopamine fluctuations combine the actual and counterfactual is unknown. One possibility is that this process is the normal behavior of reward processing dopamine neurons, which previously had not been tested by experiments in animal models. Alternatively, this superposition of error terms may result from an additional yet-to-be-identified subclass of dopamine neurons.

Numerical Procedure to Forecast the Tsunami Parameters from a Database of Pre-Simulated Seismic Unit Sources

NASA Astrophysics Data System (ADS)

Jiménez, César; Carbonel, Carlos; Rojas, Joel

2017-09-01

We have implemented a numerical procedure to forecast the parameters of a tsunami, such as the arrival time of the front of the first wave and the maximum wave height in real and virtual tidal stations along the Peruvian coast, with this purpose a database of pre-computed synthetic tsunami waveforms (or Green functions) was obtained from numerical simulation of seismic unit sources (dimension: 50 × 50 km2) for subduction zones from southern Chile to northern Mexico. A bathymetry resolution of 30 arc-sec (approximately 927 m) was used. The resulting tsunami waveform is obtained from the superposition of synthetic waveforms corresponding to several seismic unit sources contained within the tsunami source geometry. The numerical procedure was applied to the Chilean tsunami of April 1, 2014. The results show a very good correlation for stations with wave amplitude greater than 1 m, in the case of the Arica tide station an error (from the maximum height of the observed and simulated waveform) of 3.5% was obtained, for Callao station the error was 12% and the largest error was in Chimbote with 53.5%, however, due to the low amplitude of the Chimbote wave (<1 m), the overestimated error, in this case, is not important for evacuation purposes. The aim of the present research is tsunami early warning, where speed is required rather than accuracy, so the results should be taken as preliminary.

Algorithms of walking and stability for an anthropomorphic robot

NASA Astrophysics Data System (ADS)

Sirazetdinov, R. T.; Devaev, V. M.; Nikitina, D. V.; Fadeev, A. Y.; Kamalov, A. R.

2017-09-01

Autonomous movement of an anthropomorphic robot is considered as a superposition of a set of typical elements of movement - so-called patterns, each of which can be considered as an agent of some multi-agent system [ 1 ]. To control the AP-601 robot, an information and communication infrastructure has been created that represents some multi-agent system that allows the development of algorithms for individual patterns of moving and run them in the system as a set of independently executed and interacting agents. The algorithms of lateral movement of the anthropomorphic robot AP-601 series with active stability due to the stability pattern are presented.

The use of the principle of superposition in measuring and predicting the thermal characteristics of an electronic equipment operated in a space environment

NASA Technical Reports Server (NTRS)

Gale, E. H.

1980-01-01

The advantages and possible pitfalls of using a generalized method of measuring and, based on these measurements, predicting the transient or steady-state thermal response characteristics of an electronic equipment designed to operate in a space environment are reviewed. The method requires generation of a set of thermal influence coefficients by test measurement in vacuo. A implified thermal mockup isused in this test. Once this data set is measured, temperatures resulting from arbitrary steady-state or time varying power profiles can be economically calculated with the aid of a digital computer.

Towards a viscoelastic model for the unfused midpalatal suture: development and validation using the midsagittal suture in New Zealand white rabbits.

PubMed

Romanyk, D L; Liu, S S; Lipsett, M G; Toogood, R W; Lagravère, M O; Major, P W; Carey, J P

2013-06-21

Maxillary expansion treatment is a commonly used procedure by orthodontists to widen a patient's upper jaw. As this is typically performed in adolescent patients, the midpalatal suture, connective tissue adjoining the two maxilla halves, remains unfused. Studies that have investigated patient response to expansion treatment, generally through finite element analysis, have considered this suture to behave in a linear elastic manner or it was left vacant. The purpose of the study presented here was to develop a model that could represent the midpalatal suture's viscoelastic behavior. Quasilinear viscoelastic, modified superposition, Schapery's, and Burgers modeling approaches were all considered. Raw data from a previously published study using New Zealand White Rabbits was utilized for model parameter estimation and validation. In this study, Sentalloy(®) coil springs at load levels of 0.49N (50g), 0.98N (100g), and 1.96N (200g) were used to widen the midsagittal suture of live rabbits over a period of 6 weeks. Evaluation was based on a models ability to represent experimental data well over all three load sets. Ideally, a single set of model constants could be used to represent data over all loads tested. Upon completion of the analysis it was found that the modified superposition method was able to replicate experimental data within one standard deviation of the means using a single set of constants for all loads. Future work should focus on model improvement as well as prediction of treatment outcomes. Copyright © 2013 Elsevier Ltd. All rights reserved.

The effect of tandem-ovoid titanium applicator on points A, B, bladder, and rectum doses in gynecological brachytherapy using 192Ir

PubMed Central

Sadeghi, Mohammad Hosein; Mehdizadeh, Amir; Faghihi, Reza; Moharramzadeh, Vahed; Meigooni, Ali Soleimani

2018-01-01

Purpose The dosimetry procedure by simple superposition accounts only for the self-shielding of the source and does not take into account the attenuation of photons by the applicators. The purpose of this investigation is an estimation of the effects of the tandem and ovoid applicator on dose distribution inside the phantom by MCNP5 Monte Carlo simulations. Material and methods In this study, the superposition method is used for obtaining the dose distribution in the phantom without using the applicator for a typical gynecological brachytherapy (superposition-1). Then, the sources are simulated inside the tandem and ovoid applicator to identify the effect of applicator attenuation (superposition-2), and the dose at points A, B, bladder, and rectum were compared with the results of superposition. The exact dwell positions, times of the source, and positions of the dosimetry points were determined in images of a patient and treatment data of an adult woman patient from a cancer center. The MCNP5 Monte Carlo (MC) code was used for simulation of the phantoms, applicators, and the sources. Results The results of this study showed no significant differences between the results of superposition method and the MC simulations for different dosimetry points. The difference in all important dosimetry points was found to be less than 5%. Conclusions According to the results, applicator attenuation has no significant effect on the calculated points dose, the superposition method, adding the dose of each source obtained by the MC simulation, can estimate the dose to points A, B, bladder, and rectum with good accuracy. PMID:29619061

Micro-optomechanical trampoline resonators

NASA Astrophysics Data System (ADS)

Pepper, Brian; Kleckner, Dustin; Sonin, Petro; Jeffrey, Evan; Bouwmeester, Dirk

2011-03-01

Recently, micro-optomechanical devices have been proposed for implementation of experiments ranging from non-demolition measurements of phonon number to creation of macroscopic quantum superpositions. All have strenuous requirements on optical finesse, mechanical quality factor, and temperature. We present a set of devices composed of dielectric mirrors on Si 3 N4 trampoline resonators. We describe the fabrication process and present data on finesse and quality factor. The authors gratefully acknowledge support from NSF PHY-0804177 and Marie Curie EXT-CT-2006-042580.

Accuracy of a teleported squeezed coherent-state superposition trapped into a high-Q cavity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sales, J. S.; Silva, L. F. da; Almeida, N. G. de

2011-03-15

We propose a scheme to teleport a superposition of squeezed coherent states from one mode of a lossy cavity to one mode of a second lossy cavity. Based on current experimental capabilities, we present a calculation of the fidelity demonstrating that accurate quantum teleportation can be achieved for some parameters of the squeezed coherent states superposition. The signature of successful quantum teleportation is present in the negative values of the Wigner function.

Accuracy of a teleported squeezed coherent-state superposition trapped into a high-Q cavity

NASA Astrophysics Data System (ADS)

Sales, J. S.; da Silva, L. F.; de Almeida, N. G.

2011-03-01

We propose a scheme to teleport a superposition of squeezed coherent states from one mode of a lossy cavity to one mode of a second lossy cavity. Based on current experimental capabilities, we present a calculation of the fidelity demonstrating that accurate quantum teleportation can be achieved for some parameters of the squeezed coherent states superposition. The signature of successful quantum teleportation is present in the negative values of the Wigner function.

GPU-Based Point Cloud Superpositioning for Structural Comparisons of Protein Binding Sites.

PubMed

Leinweber, Matthias; Fober, Thomas; Freisleben, Bernd

2018-01-01

In this paper, we present a novel approach to solve the labeled point cloud superpositioning problem for performing structural comparisons of protein binding sites. The solution is based on a parallel evolution strategy that operates on large populations and runs on GPU hardware. The proposed evolution strategy reduces the likelihood of getting stuck in a local optimum of the multimodal real-valued optimization problem represented by labeled point cloud superpositioning. The performance of the GPU-based parallel evolution strategy is compared to a previously proposed CPU-based sequential approach for labeled point cloud superpositioning, indicating that the GPU-based parallel evolution strategy leads to qualitatively better results and significantly shorter runtimes, with speed improvements of up to a factor of 1,500 for large populations. Binary classification tests based on the ATP, NADH, and FAD protein subsets of CavBase, a database containing putative binding sites, show average classification rate improvements from about 92 percent (CPU) to 96 percent (GPU). Further experiments indicate that the proposed GPU-based labeled point cloud superpositioning approach can be superior to traditional protein comparison approaches based on sequence alignments.

Coherent superposition of propagation-invariant laser beams

NASA Astrophysics Data System (ADS)

Soskind, R.; Soskind, M.; Soskind, Y. G.

2012-10-01

The coherent superposition of propagation-invariant laser beams represents an important beam-shaping technique, and results in new beam shapes which retain the unique property of propagation invariance. Propagation-invariant laser beam shapes depend on the order of the propagating beam, and include Hermite-Gaussian and Laguerre-Gaussian beams, as well as the recently introduced Ince-Gaussian beams which additionally depend on the beam ellipticity parameter. While the superposition of Hermite-Gaussian and Laguerre-Gaussian beams has been discussed in the past, the coherent superposition of Ince-Gaussian laser beams has not received significant attention in literature. In this paper, we present the formation of propagation-invariant laser beams based on the coherent superposition of Hermite-Gaussian, Laguerre-Gaussian, and Ince-Gaussian beams of different orders. We also show the resulting field distributions of the superimposed Ince-Gaussian laser beams as a function of the ellipticity parameter. By changing the beam ellipticity parameter, we compare the various shapes of the superimposed propagation-invariant laser beams transitioning from Laguerre-Gaussian beams at one ellipticity extreme to Hermite-Gaussian beams at the other extreme.

Bäcklund transformations for the Boussinesq equation and merging solitons

NASA Astrophysics Data System (ADS)

Rasin, Alexander G.; Schiff, Jeremy

2017-08-01

The Bäcklund transformation (BT) for the ‘good’ Boussinesq equation and its superposition principles are presented and applied. Unlike other standard integrable equations, the Boussinesq equation does not have a strictly algebraic superposition principle for 2 BTs, but it does for 3. We present this and discuss associated lattice systems. Applying the BT to the trivial solution generates both standard solitons and what we call ‘merging solitons’—solutions in which two solitary waves (with related speeds) merge into a single one. We use the superposition principles to generate a variety of interesting solutions, including superpositions of a merging soliton with 1 or 2 regular solitons, and solutions that develop a singularity in finite time which then disappears at a later finite time. We prove a Wronskian formula for the solutions obtained by applying a general sequence of BTs on the trivial solution. Finally, we obtain the standard conserved quantities of the Boussinesq equation from the BT, and show how the hierarchy of local symmetries follows in a simple manner from the superposition principle for 3 BTs.

A modified homotopy perturbation method and the axial secular frequencies of a non-linear ion trap.

PubMed

Doroudi, Alireza

2012-01-01

In this paper, a modified version of the homotopy perturbation method, which has been applied to non-linear oscillations by V. Marinca, is used for calculation of axial secular frequencies of a non-linear ion trap with hexapole and octopole superpositions. The axial equation of ion motion in a rapidly oscillating field of an ion trap can be transformed to a Duffing-like equation. With only octopole superposition the resulted non-linear equation is symmetric; however, in the presence of hexapole and octopole superpositions, it is asymmetric. This modified homotopy perturbation method is used for solving the resulting non-linear equations. As a result, the ion secular frequencies as a function of non-linear field parameters are obtained. The calculated secular frequencies are compared with the results of the homotopy perturbation method and the exact results. With only hexapole superposition, the results of this paper and the homotopy perturbation method are the same and with hexapole and octopole superpositions, the results of this paper are much more closer to the exact results compared with the results of the homotopy perturbation method.

Superposition Quantification

NASA Astrophysics Data System (ADS)

Chang, Li-Na; Luo, Shun-Long; Sun, Yuan

2017-11-01

The principle of superposition is universal and lies at the heart of quantum theory. Although ever since the inception of quantum mechanics a century ago, superposition has occupied a central and pivotal place, rigorous and systematic studies of the quantification issue have attracted significant interests only in recent years, and many related problems remain to be investigated. In this work we introduce a figure of merit which quantifies superposition from an intuitive and direct perspective, investigate its fundamental properties, connect it to some coherence measures, illustrate it through several examples, and apply it to analyze wave-particle duality. Supported by Science Challenge Project under Grant No. TZ2016002, Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing, Key Laboratory of Random Complex Structures and Data Science, Chinese Academy of Sciences, Grant under No. 2008DP173182

Brain abnormality segmentation based on l1-norm minimization

NASA Astrophysics Data System (ADS)

Zeng, Ke; Erus, Guray; Tanwar, Manoj; Davatzikos, Christos

2014-03-01

We present a method that uses sparse representations to model the inter-individual variability of healthy anatomy from a limited number of normal medical images. Abnormalities in MR images are then defined as deviations from the normal variation. More precisely, we model an abnormal (pathological) signal y as the superposition of a normal part ~y that can be sparsely represented under an example-based dictionary, and an abnormal part r. Motivated by a dense error correction scheme recently proposed for sparse signal recovery, we use l1- norm minimization to separate ~y and r. We extend the existing framework, which was mainly used on robust face recognition in a discriminative setting, to address challenges of brain image analysis, particularly the high dimensionality and low sample size problem. The dictionary is constructed from local image patches extracted from training images aligned using smooth transformations, together with minor perturbations of those patches. A multi-scale sliding-window scheme is applied to capture anatomical variations ranging from fine and localized to coarser and more global. The statistical significance of the abnormality term r is obtained by comparison to its empirical distribution through cross-validation, and is used to assign an abnormality score to each voxel. In our validation experiments the method is applied for segmenting abnormalities on 2-D slices of FLAIR images, and we obtain segmentation results consistent with the expert-defined masks.

Synthesis, spectroscopic analysis and theoretical study of new pyrrole-isoxazoline derivatives

NASA Astrophysics Data System (ADS)

Rawat, Poonam; Singh, R. N.; Baboo, Vikas; Niranjan, Priydarshni; Rani, Himanshu; Saxena, Rajat; Ahmad, Sartaj

2017-02-01

In the present work, we have efficiently synthesized the pyrrole-isoxazoline derivatives (4a-d) by cyclization of substituted 4-chalconylpyrrole (3a-d) with hydroxylamine hydrochloride. The reactivity of substituted 4-chalconylpyrrole (3a-d), towards nucleophiles hydroxylamine hydrochloride was evaluated on the basis of electrophilic reactivity descriptors (fk+, sk+, ωk+) and they were found to be high at unsaturated β carbon of chalconylpyrrole indicating its more proneness to nucleophilic attack and thereby favoring the formation of reported new pyrrole-isoxazoline compounds (4a-d). The structures of newly synthesized pyrrole-isoxazoline derivatives were derived from IR, 1H NMR, Mass, UV-Vis and elemental analysis. All experimental spectral data corroborate well with the calculated spectral data. The FT-IR analysis shows red shifts in vN-H and vC = O stretching due to dimer formation through intermolecular hydrogen bonding. On basis set superposition error correction, the intermolecular interaction energy for (4a-d) is found to be 10.10, 9.99, 10.18, 11.01 and 11.19 kcal/mol respectively. The calculated first hyperpolarizability (β0) values of (4a-d) molecules are in the range of 7.40-9.05 × 10-30 esu indicating their suitability for non-linear optical (NLO) applications. Experimental spectral results, theoretical data, analysis of chalcone intermediates and pyrrole-isoxazolines find usefulness in advancement of pyrrole-azole chemistry.

Molecular modelling studies on the ORL1-receptor and ORL1-agonists

NASA Astrophysics Data System (ADS)

Bröer, Britta M.; Gurrath, Marion; Höltje, Hans-Dieter

2003-11-01

The ORL1 ( opioid receptor like 1)- receptor is a member of the family of rhodopsin-like G protein-coupled receptors (GPCR) and represents an interesting new therapeutical target since it is involved in a variety of biomedical important processes, such as anxiety, nociception, feeding, and memory. In order to shed light on the molecular basis of the interactions of the GPCR with its ligands, the receptor protein and a dataset of specific agonists were examined using molecular modelling methods. For that purpose, the conformational space of a very potent non-peptide ORL1-receptor agonist (Ro 64-6198) with a small number of rotatable bonds was analysed in order to derive a pharmacophoric arrangement. The conformational analyses yielded a conformation that served as template for the superposition of a set of related analogues. Structural superposition was achieved by employing the program FlexS. Using the experimental binding data and the superposition of the ligands, a 3D-QSAR analysis applying the GRID/GOLPE method was carried out. After the ligand-based modelling approach, a 3D model of the ORL1-receptor has been constructed using homology modelling methods based on the crystal structure of bovine rhodopsin. A representative structure of the model taken from molecular dynamics simulations was used for a manual docking procedure. Asp-130 and Thr-305 within the ORL1-receptor model served as important hydrophilic interaction partners. Furthermore, a hydrophobic cavity was identified stabilizing the agonists within their binding site. The manual docking results were supported using FlexX, which identified the same protein-ligand interaction points.

Finite-Length Line Source Superposition Model (FLLSSM)

NASA Astrophysics Data System (ADS)

1980-03-01

A linearized thermal conduction model was developed to economically determine media temperatures in geologic repositories for nuclear wastes. Individual canisters containing either high level waste or spent fuel assemblies were represented as finite length line sources in a continuous media. The combined effects of multiple canisters in a representative storage pattern were established at selected points of interest by superposition of the temperature rises calculated for each canister. The methodology is outlined and the computer code FLLSSM which performs required numerical integrations and superposition operations is described.

SU-E-T-91: Accuracy of Dose Calculation Algorithms for Patients Undergoing Stereotactic Ablative Radiotherapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tajaldeen, A; Ramachandran, P; Geso, M

2015-06-15

Purpose: The purpose of this study was to investigate and quantify the variation in dose distributions in small field lung cancer radiotherapy using seven different dose calculation algorithms. Methods: The study was performed in 21 lung cancer patients who underwent Stereotactic Ablative Body Radiotherapy (SABR). Two different methods (i) Same dose coverage to the target volume (named as same dose method) (ii) Same monitor units in all algorithms (named as same monitor units) were used for studying the performance of seven different dose calculation algorithms in XiO and Eclipse treatment planning systems. The seven dose calculation algorithms include Superposition, Fastmore » superposition, Fast Fourier Transform ( FFT) Convolution, Clarkson, Anisotropic Analytic Algorithm (AAA), Acurous XB and pencil beam (PB) algorithms. Prior to this, a phantom study was performed to assess the accuracy of these algorithms. Superposition algorithm was used as a reference algorithm in this study. The treatment plans were compared using different dosimetric parameters including conformity, heterogeneity and dose fall off index. In addition to this, the dose to critical structures like lungs, heart, oesophagus and spinal cord were also studied. Statistical analysis was performed using Prism software. Results: The mean±stdev with conformity index for Superposition, Fast superposition, Clarkson and FFT convolution algorithms were 1.29±0.13, 1.31±0.16, 2.2±0.7 and 2.17±0.59 respectively whereas for AAA, pencil beam and Acurous XB were 1.4±0.27, 1.66±0.27 and 1.35±0.24 respectively. Conclusion: Our study showed significant variations among the seven different algorithms. Superposition and AcurosXB algorithms showed similar values for most of the dosimetric parameters. Clarkson, FFT convolution and pencil beam algorithms showed large differences as compared to superposition algorithms. Based on our study, we recommend Superposition and AcurosXB algorithms as the first choice of algorithms in lung cancer radiotherapy involving small fields. However, further investigation by Monte Carlo simulation is required to confirm our results.« less

Stimulated Raman adiabatic passage preparation of a coherent superposition of ThO H3Δ1 states for an improved electron electric-dipole-moment measurement

NASA Astrophysics Data System (ADS)

Panda, C. D.; O'Leary, B. R.; West, A. D.; Baron, J.; Hess, P. W.; Hoffman, C.; Kirilov, E.; Overstreet, C. B.; West, E. P.; DeMille, D.; Doyle, J. M.; Gabrielse, G.

2016-05-01

Experimental searches for the electron electric-dipole moment (EDM) probe new physics beyond the standard model. The current best EDM limit was set by the ACME Collaboration [Science 343, 269 (2014), 10.1126/science.1248213], constraining time-reversal symmetry (T ) violating physics at the TeV energy scale. ACME used optical pumping to prepare a coherent superposition of ThO H3Δ1 states that have aligned electron spins. Spin precession due to the molecule's internal electric field was measured to extract the EDM. We report here on an improved method for preparing this spin-aligned state of the electron by using stimulated Raman adiabatic passage (STIRAP). We demonstrate a transfer efficiency of 75 %±5 % , representing a significant gain in signal for a next-generation EDM experiment. We discuss the particularities of implementing STIRAP in systems such as ours, where molecular ensembles with large phase-space distributions are transferred via weak molecular transitions with limited laser power and limited optical access.

Iterative random vs. Kennard-Stone sampling for IR spectrum-based classification task using PLS2-DA

NASA Astrophysics Data System (ADS)

Lee, Loong Chuen; Liong, Choong-Yeun; Jemain, Abdul Aziz

2018-04-01

External testing (ET) is preferred over auto-prediction (AP) or k-fold-cross-validation in estimating more realistic predictive ability of a statistical model. With IR spectra, Kennard-stone (KS) sampling algorithm is often used to split the data into training and test sets, i.e. respectively for model construction and for model testing. On the other hand, iterative random sampling (IRS) has not been the favored choice though it is theoretically more likely to produce reliable estimation. The aim of this preliminary work is to compare performances of KS and IRS in sampling a representative training set from an attenuated total reflectance - Fourier transform infrared spectral dataset (of four varieties of blue gel pen inks) for PLS2-DA modeling. The `best' performance achievable from the dataset is estimated with AP on the full dataset (APF, error). Both IRS (n = 200) and KS were used to split the dataset in the ratio of 7:3. The classic decision rule (i.e. maximum value-based) is employed for new sample prediction via partial least squares - discriminant analysis (PLS2-DA). Error rate of each model was estimated repeatedly via: (a) AP on full data (APF, error); (b) AP on training set (APS, error); and (c) ET on the respective test set (ETS, error). A good PLS2-DA model is expected to produce APS, error and EVS, error that is similar to the APF, error. Bearing that in mind, the similarities between (a) APS, error vs. APF, error; (b) ETS, error vs. APF, error and; (c) APS, error vs. ETS, error were evaluated using correlation tests (i.e. Pearson and Spearman's rank test), using series of PLS2-DA models computed from KS-set and IRS-set, respectively. Overall, models constructed from IRS-set exhibits more similarities between the internal and external error rates than the respective KS-set, i.e. less risk of overfitting. In conclusion, IRS is more reliable than KS in sampling representative training set.

The 129Xe nuclear shielding surfaces for Xe interacting with linear molecules CO2, N2, and CO

NASA Astrophysics Data System (ADS)

de Dios, Angel C.; Jameson, Cynthia J.

1997-09-01

We have calculated the intermolecular nuclear magnetic shielding surfaces for 129Xe in the systems Xe-CO2, Xe-N2, and Xe-CO using a gauge-invariant ab initio method at the coupled Hartree-Fock level with gauge-including atomic orbitals (GIAO). Implementation of a large basis set (240 basis functions) on the Xe gives very small counterpoise corrections which indicates that the basis set superposition errors in the calculated shielding values are negligible. These are the first intermolecular shielding surfaces for Xe-molecule systems. The surfaces are highly anisotropic and can be described adequately by a sum of inverse even powers of the distance with explicit angle dependence in the coefficients expressed by Legendre polynomials P2n(cos θ), n=0-3, for Xe-CO2 and Xe-N2. The Xe-CO shielding surface is well described by a similar functional form, except that Pn(cos θ), n=0-4 were used. When averaged over the anisotropic potential function these shielding surfaces provide the second virial coefficient of the nuclear magnetic resonance (NMR) chemical shift observed in gas mixtures. The energies from the self-consistent field (SCF) calculations were used to construct potential surfaces, using a damped dispersion form. These potential functions are compared with existing potentials in their predictions of the second virial coefficients of NMR shielding, the pressure virial coefficients, the density coefficient of the mean-square torque from infrared absorption, and the rotational constants and other average properties of the van der Waals complexes. Average properties of the van der Waals complexes were obtained by quantum diffusion Monte Carlo solutions of the vibrational motion using the various potentials and compared with experiment.

Methods for analysis of cracks in three-dimensional solids

NASA Technical Reports Server (NTRS)

Raju, I. S.; Newman, J. C., Jr.

1984-01-01

Analytical and numerical methods evaluating the stress-intensity factors for three-dimensional cracks in solids are presented, with reference to fatigue failure in aerospace structures. The exact solutions for embedded elliptical and circular cracks in infinite solids, and the approximate methods, including the finite-element, the boundary-integral equation, the line-spring models, and the mixed methods are discussed. Among the mixed methods, the superposition of analytical and finite element methods, the stress-difference, the discretization-error, the alternating, and the finite element-alternating methods are reviewed. Comparison of the stress-intensity factor solutions for some three-dimensional crack configurations showed good agreement. Thus, the choice of a particular method in evaluating the stress-intensity factor is limited only to the availability of resources and computer programs.

An atom interferometer inside a hollow-core photonic crystal fiber

PubMed Central

Xin, Mingjie; Leong, Wui Seng; Chen, Zilong; Lan, Shau-Yu

2018-01-01

Coherent interactions between electromagnetic and matter waves lie at the heart of quantum science and technology. However, the diffraction nature of light has limited the scalability of many atom-light–based quantum systems. We use the optical fields in a hollow-core photonic crystal fiber to spatially split, reflect, and recombine a coherent superposition state of free-falling 85Rb atoms to realize an inertia-sensitive atom interferometer. The interferometer operates over a diffraction-free distance, and the contrasts and phase shifts at different distances agree within one standard error. The integration of phase coherent photonic and quantum systems here shows great promise to advance the capability of atom interferometers in the field of precision measurement and quantum sensing with miniature design of apparatus and high efficiency of laser power consumption. PMID:29372180

Experimental quantum-cryptography scheme based on orthogonal states

NASA Astrophysics Data System (ADS)

Avella, Alessio; Brida, Giorgio; Degiovanni, Ivo Pietro; Genovese, Marco; Gramegna, Marco; Traina, Paolo

2010-12-01

Since, in general, nonorthogonal states cannot be cloned, any eavesdropping attempt in a quantum-communication scheme using nonorthogonal states as carriers of information introduces some errors in the transmission, leading to the possibility of detecting the spy. Usually, orthogonal states are not used in quantum-cryptography schemes since they can be faithfully cloned without altering the transmitted data. Nevertheless, L. Goldberg and L. Vaidman [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.75.1239 75, 1239 (1995)] proposed a protocol in which, even if the data exchange is realized using two orthogonal states, any attempt to eavesdrop is detectable by the legal users. In this scheme the orthogonal states are superpositions of two localized wave packets traveling along separate channels. Here we present an experiment realizing this scheme.

Reconstruction of loads in the fibrosa and ventricularis of porcine aortic valves.

PubMed

Vesely, I

1996-01-01

The main structural components of aortic valve cusps, the fibrosa and ventricularis, are pre loaded by virtue of their attachment to each other. The fibrosa is under compression and the ventricularis is under tension. Once separated from each other, these internal stresses are relieved, and the fibrosa elongates and the ventricularis shrinks. It then becomes impossible to determine what fraction of the load is carried by the two layers at a given strain, using the standard superposition of tension vs strain curves. To enable the superposition approach, we needed to adjust the tension/ strain curves of the fibrosa and ventricularis, and duplicate the pre load that exists in these layers. We, therefore, iteratively shifted these curves and compared their arithmetic sum to the tension curve for the whole intact cusp, using a sum-of-squares error function. The best fits occurred when the fibrosa and ventricularis were shifted to the right and left by amounts corresponding to a true strain of epsilon = 0.26 and 0.10 for the fibrosa and ventricularis in the radial directions. In the circumferential direction, the best fit was achieved for shifts of epsilon = -0.11 and 0.010 for the fibrosa and ventricularis, respectively. This 26% compressive strain of the radial fibrosa compares well with direct observations. The reconstructed tension curves indicate that the ventricularis carries much of the radial loads, whereas circumferentially the two layers share loads equally up to 25% strain, beyond which the fibrosa takes over.

Strain accumulation in bituminous binders under repeated creep-recovery loading predicted from small-amplitude oscillatory shear (SAOS) experiments

NASA Astrophysics Data System (ADS)

Laukkanen, Olli-Ville; Winter, H. Henning

2017-11-01

The creep-recovery (CR) test starts out with a period of shearing at constant stress (creep) and is followed by a period of zero-shear stress where some of the accumulated shear strain gets reversed. Linear viscoelasticity (LVE) allows one to predict the strain response to repeated creep-recovery (RCR) loading from measured small-amplitude oscillatory shear (SAOS) data. Only the relaxation and retardation time spectra of a material need to be known and these can be determined from SAOS data. In an application of the Boltzmann superposition principle (BSP), the strain response to RCR loading can be obtained as a linear superposition of the strain response to many single creep-recovery tests. SAOS and RCR data were collected for several unmodified and modified bituminous binders, and the measured and predicted RCR responses were compared. Generally good agreement was found between the measured and predicted strain accumulation under RCR loading. However, in the case of modified binders, the strain accumulation was slightly overestimated (≤20% relative error) due to the insufficient SAOS information at long relaxation times. Our analysis also demonstrates that the evolution in the strain response under RCR loading, caused by incomplete recovery, can be reasonably well predicted by the presented methodology. It was also shown that the outlined modeling framework can be used, as a first approximation, to estimate the rutting resistance of bituminous binders by predicting the values of the Multiple Stress Creep Recovery (MSCR) test parameters.

Towards quantum superposition of a levitated nanodiamond with a NV center

NASA Astrophysics Data System (ADS)

Li, Tongcang

2015-05-01

Creating large Schrödinger's cat states with massive objects is one of the most challenging goals in quantum mechanics. We have previously achieved an important step of this goal by cooling the center-of-mass motion of a levitated microsphere from room temperature to millikelvin temperatures with feedback cooling. To generate spatial quantum superposition states with an optical cavity, however, requires a very strong quadratic coupling that is difficult to achieve. We proposed to optically trap a nanodiamond with a nitrogen-vacancy (NV) center in vacuum, and generate large spatial superposition states using the NV spin-optomechanical coupling in a strong magnetic gradient field. The large spatial superposition states can be used to study objective collapse theories of quantum mechanics. We have optically trapped nanodiamonds in air and are working towards this goal.

Internal energy flows in composite optical vortices

NASA Astrophysics Data System (ADS)

Ferrer-Garcia, Manuel F.; Lopez-Mago, Dorilian; Hernandez-Aranda, Raul I.

2016-09-01

We study the energy ow pattern in the superposition of two off-axis optical vortices with orthogonal polarization states. This system presents a rich structure of polarization singularities, which allows us to study the transverse spin and orbital angular momentum of different polarization morphologies, which includes C points (stars, lemons and monstars) and L lines. We perform numerical simulations of the optical forces acting on submicron particles and show interesting configurations. We provide the set of control parameters to unambiguously distinguish between the spin and orbital ow contributions.

Complexes and saddle point structures, vibrational frequencies and relative energies of intermediates for CH2Br + HBr «-» CH3Br + Br

NASA Astrophysics Data System (ADS)

Espinosa-Garcia, J.

Ab initio molecular orbital theory was used to study parts of the reaction between the CH2Br radical and the HBr molecule, and two possibilities were analysed: attack on the hydrogen and attack on the bromine of the HBr molecule. Optimized geometries and harmonic vibrational frequencies were calculated at the second-order Moller-Plesset perturbation theory levels, and comparison with available experimental data was favourable. Then single-point calculations were performed at several higher levels of calculation. In the attack on the hydrogen of HBr, two stationary points were located on the direct hydrogen abstraction reaction path: a very weak hydrogen bonded complex of reactants, C···HBr, close to the reactants, followed by the saddle point (SP). The effects of level of calculation (method + basis set), spin projection, zeropoint energy, thermal corrections (298K), spin-orbit coupling and basis set superposition error (BSSE) on the energy changes were analysed. Taking the reaction enthalpy (298K) as reference, agreement with experiment was obtained only when high correlation energy and large basis sets were used. It was concluded that at room temperature (i.e., with zero-point energy and thermal corrections), when the BSSE was included, the complex disappears and the activation enthalpy (298K) ranges from 0.8kcal mol-1 to 1.4kcal mol-1 above the reactants, depending on the level of calculation. It was concluded also that this result is the balance of a complicated interplay of many factors, which are affected by uncertainties in the theoretical calculations. Finally, another possible complex (X complex), which involves the alkyl radical being attracted to the halogen end of HBr (C···BrH), was explored also. It was concluded that this X complex does not exist at room temperature.

[Statistical Process Control (SPC) can help prevent treatment errors without increasing costs in radiotherapy].

PubMed

Govindarajan, R; Llueguera, E; Melero, A; Molero, J; Soler, N; Rueda, C; Paradinas, C

2010-01-01

Statistical Process Control (SPC) was applied to monitor patient set-up in radiotherapy and, when the measured set-up error values indicated a loss of process stability, its root cause was identified and eliminated to prevent set-up errors. Set up errors were measured for medial-lateral (ml), cranial-caudal (cc) and anterior-posterior (ap) dimensions and then the upper control limits were calculated. Once the control limits were known and the range variability was acceptable, treatment set-up errors were monitored using sub-groups of 3 patients, three times each shift. These values were plotted on a control chart in real time. Control limit values showed that the existing variation was acceptable. Set-up errors, measured and plotted on a X chart, helped monitor the set-up process stability and, if and when the stability was lost, treatment was interrupted, the particular cause responsible for the non-random pattern was identified and corrective action was taken before proceeding with the treatment. SPC protocol focuses on controlling the variability due to assignable cause instead of focusing on patient-to-patient variability which normally does not exist. Compared to weekly sampling of set-up error in each and every patient, which may only ensure that just those sampled sessions were set-up correctly, the SPC method enables set-up error prevention in all treatment sessions for all patients and, at the same time, reduces the control costs. Copyright © 2009 SECA. Published by Elsevier Espana. All rights reserved.

A novel field generator for magnetic stimulation in cell culture experiments.

PubMed

Vogt, G; Schrefl, A; Mitteregger, R; Falkenhagen, D

1997-06-01

A novel field generator specially designed to examine the influence of low frequency magnetic fields on specific cell material was constructed and characterized. The exposure unit described in this paper consists of a controller unit and three sets of coils. The field generator permits a precious definition of the revelant signal parameters and allows the superposition of alternating current (AC) and direct current (DC) magnetic fields. Critical system parameters were monitored continuously. The three sets of coils, each arranged in the Helmholtz Configuration were characterized. After data processing and visualization the results showed a constant and homogeneous field within the experimental area. The special coil design also allows their use in an incubator.

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

PubMed

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

2015-08-07

A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of "low-cost" electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods and reach that of triple-zeta AO basis set second-order perturbation theory (MP2/TZ) level at a tiny fraction of computational effort. Periodic calculations conducted for molecular crystals to test structures (including cell volumes) and sublimation enthalpies indicate very good accuracy competitive to computationally more involved plane-wave based calculations. PBEh-3c can be applied routinely to several hundreds of atoms on a single processor and it is suggested as a robust "high-speed" computational tool in theoretical chemistry and physics.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Góźdź, A., E-mail: andrzej.gozdz@umcs.lublin.pl; Góźdź, M., E-mail: mgozdz@kft.umcs.lublin.pl

The theory of neutrino oscillations rests on the assumption, that the interaction basis and the physical (mass) basis of neutrino states are different. Therefore neutrino is produced in a certain welldefined superposition of three mass eigenstates, which propagate separately and may be detected as a different superposition. This is called flavor oscillations. It is, however, not clear why neutrinos behave this way, i.e., what is the underlying mechanism which leads to the production of a superposition of physical states in a single reaction. In this paper we argue, that one of the reasons may be connected with the temporal structuremore » of the process. In order to discuss the role of time in processes on the quantum level, we use a special formulation of the quantum mechanics, which is based on the projection time evolution. We arrive at the conclusion, that for short reaction times the formation of a superposition of states of similar masses is natural.« less

Experimental superposition of orders of quantum gates

PubMed Central

Procopio, Lorenzo M.; Moqanaki, Amir; Araújo, Mateus; Costa, Fabio; Alonso Calafell, Irati; Dowd, Emma G.; Hamel, Deny R.; Rozema, Lee A.; Brukner, Časlav; Walther, Philip

2015-01-01

Quantum computers achieve a speed-up by placing quantum bits (qubits) in superpositions of different states. However, it has recently been appreciated that quantum mechanics also allows one to ‘superimpose different operations'. Furthermore, it has been shown that using a qubit to coherently control the gate order allows one to accomplish a task—determining if two gates commute or anti-commute—with fewer gate uses than any known quantum algorithm. Here we experimentally demonstrate this advantage, in a photonic context, using a second qubit to control the order in which two gates are applied to a first qubit. We create the required superposition of gate orders by using additional degrees of freedom of the photons encoding our qubits. The new resource we exploit can be interpreted as a superposition of causal orders, and could allow quantum algorithms to be implemented with an efficiency unlikely to be achieved on a fixed-gate-order quantum computer. PMID:26250107

Concurrent remote entanglement with quantum error correction against photon losses

NASA Astrophysics Data System (ADS)

Roy, Ananda; Stone, A. Douglas; Jiang, Liang

2016-09-01

Remote entanglement of distant, noninteracting quantum entities is a key primitive for quantum information processing. We present a protocol to remotely entangle two stationary qubits by first entangling them with propagating ancilla qubits and then performing a joint two-qubit measurement on the ancillas. Subsequently, single-qubit measurements are performed on each of the ancillas. We describe two continuous variable implementations of the protocol using propagating microwave modes. The first implementation uses propagating Schr o ̈ dinger cat states as the flying ancilla qubits, a joint-photon-number-modulo-2 measurement of the propagating modes for the two-qubit measurement, and homodyne detections as the final single-qubit measurements. The presence of inefficiencies in realistic quantum systems limit the success rate of generating high fidelity Bell states. This motivates us to propose a second continuous variable implementation, where we use quantum error correction to suppress the decoherence due to photon loss to first order. To that end, we encode the ancilla qubits in superpositions of Schrödinger cat states of a given photon-number parity, use a joint-photon-number-modulo-4 measurement as the two-qubit measurement, and homodyne detections as the final single-qubit measurements. We demonstrate the resilience of our quantum-error-correcting remote entanglement scheme to imperfections. Further, we describe a modification of our error-correcting scheme by incorporating additional individual photon-number-modulo-2 measurements of the ancilla modes to improve the success rate of generating high-fidelity Bell states. Our protocols can be straightforwardly implemented in state-of-the-art superconducting circuit-QED systems.

An Analytical Finite-Strain Parameterization for Texture Evolution in Deformed Olivine Polycrystals

NASA Astrophysics Data System (ADS)

Ribe, N. M.; Castelnau, O.

2017-12-01

Current methods for calculating the evolution of flow-induced seismic anisotropy in the upper mantle describe crystal preferred orientation (CPO) using ensembles of 103-104 individual grains, and are too computationally expensive to be used in three-dimensional time-dependent convection models. We propose a much faster method based on the hypothesis that CPO of olivine polycrystals is a unique function of the finite strain. Our goal is then to determine how the CPO depends on the ratios r12 and r23 of the axes of the finite strain ellipsoid and on the two independent ratios p12 and p23 of the strengths (critical resolved shear stresses) of the three independent slip systems of olivine. To do this, we introduce a new analytical representation of olivine CPO in terms of three `structured basis functions' (SBFs) Fs(g, r12, r23) (s = 1, 2, 3), where g is the set of three Eulerian angles that describe the orientation of a crystal lattice relative to an external reference frame. Each SBF represents the virtual CPO that would be produced by the action of only one of the slip systems of olivine, and can be determined analytically to within an unknown time-dependent amplitude. The amplitudes are then determined by fitting the SBFs to the predictions of the second-order self-consistent (SOSC) model of Ponte-Castaneda (2002). To implement the SBF representation, we express the orientation distribution function (ODF) f(g) of the polycrystal approximately as a linear superposition of SBFs with weighting coefficients Cs. Substituting the superposition into the general evolution equation for the ODF and minimizing the residual error, we find that the weighting coefficients Cs(t) satisfy coupled evolution equations of the form αisCs + βisCs + γs = 0 where the coefficients αis, βis and γs can be calculated in advance from the expressions for the SBFs. These equations are solved numerically for different values of p12 and p23, yielding numerical values of Cs(r12, r23, p12, p23) that can be fit using simple analytical functions. Our new parameterization allows CPO to be calculated some 107 times faster than full self-consistent methods such as SOSC.

Improved protein model quality assessments by changing the target function.

PubMed

Uziela, Karolis; Menéndez Hurtado, David; Shu, Nanjiang; Wallner, Björn; Elofsson, Arne

2018-06-01

Protein modeling quality is an important part of protein structure prediction. We have for more than a decade developed a set of methods for this problem. We have used various types of description of the protein and different machine learning methodologies. However, common to all these methods has been the target function used for training. The target function in ProQ describes the local quality of a residue in a protein model. In all versions of ProQ the target function has been the S-score. However, other quality estimation functions also exist, which can be divided into superposition- and contact-based methods. The superposition-based methods, such as S-score, are based on a rigid body superposition of a protein model and the native structure, while the contact-based methods compare the local environment of each residue. Here, we examine the effects of retraining our latest predictor, ProQ3D, using identical inputs but different target functions. We find that the contact-based methods are easier to predict and that predictors trained on these measures provide some advantages when it comes to identifying the best model. One possible reason for this is that contact based methods are better at estimating the quality of multi-domain targets. However, training on the S-score gives the best correlation with the GDT_TS score, which is commonly used in CASP to score the global model quality. To take the advantage of both of these features we provide an updated version of ProQ3D that predicts local and global model quality estimates based on different quality estimates. © 2018 Wiley Periodicals, Inc.

Multivariate quantum memory as controllable delayed multi-port beamsplitter

NASA Astrophysics Data System (ADS)

Vetlugin, A. N.; Sokolov, I. V.

2016-03-01

The addressability of parallel spatially multimode quantum memory for light allows one to control independent collective spin waves within the same cold atomic ensemble. Generally speaking, there are transverse and longitudinal degrees of freedom of the memory that one can address by a proper choice of the pump (control) field spatial pattern. Here we concentrate on the mutual evolution and transformation of quantum states of the longitudinal modes of collective spin coherence in the cavity-based memory scheme. We assume that these modes are coherently controlled by the pump waves of the on-demand transverse profile, that is, by the superpositions of waves propagating in the directions close to orthogonal to the cavity axis. By the write-in, this allows one to couple a time sequence of the incoming quantized signals to a given set of superpositions of orthogonal spin waves. By the readout, one can retrieve quantum states of the collective spin waves that are controllable superpositions of the initial ones and are coupled on demand to the output signal sequence. In a general case, the memory is able to operate as a controllable delayed multi-port beamsplitter, capable of transformation of the delays, the durations and time shapes of signals in the sequence. We elaborate the theory of such light-matter interface for the spatially multivariate cavity-based off-resonant Raman-type quantum memory. Since, in order to speed up the manipulation of complex signals in multivariate memories, it might be of interest to store relatively short light pulses of a given time shape, we also address some issues of the cavity-based memory operation beyond the bad cavity limit.

Cone beam CT-based set-up strategies with and without rotational correction for stereotactic body radiation therapy in the liver.

PubMed

Bertholet, Jenny; Worm, Esben; Høyer, Morten; Poulsen, Per

2017-06-01

Accurate patient positioning is crucial in stereotactic body radiation therapy (SBRT) due to a high dose regimen. Cone-beam computed tomography (CBCT) is often used for patient positioning based on radio-opaque markers. We compared six CBCT-based set-up strategies with or without rotational correction. Twenty-nine patients with three implanted markers received 3-6 fraction liver SBRT. The markers were delineated on the mid-ventilation phase of a 4D-planning-CT. One pretreatment CBCT was acquired per fraction. Set-up strategy 1 used only translational correction based on manual marker match between the CBCT and planning CT. Set-up strategy 2 used automatic 6 degrees-of-freedom registration of the vertebrae closest to the target. The 3D marker trajectories were also extracted from the projections and the mean position of each marker was calculated and used for set-up strategies 3-6. Translational correction only was used for strategy 3. Translational and rotational corrections were used for strategies 4-6 with the rotation being either vertebrae based (strategy 4), or marker based and constrained to ±3° (strategy 5) or unconstrained (strategy 6). The resulting set-up error was calculated as the 3D root-mean-square set-up error of the three markers. The set-up error of the spinal cord was calculated for all strategies. The bony anatomy set-up (2) had the largest set-up error (5.8 mm). The marker-based set-up with unconstrained rotations (6) had the smallest set-up error (0.8 mm) but the largest spinal cord set-up error (12.1 mm). The marker-based set-up with translational correction only (3) or with bony anatomy rotational correction (4) had equivalent set-up error (1.3 mm) but rotational correction reduced the spinal cord set-up error from 4.1 mm to 3.5 mm. Marker-based set-up was substantially better than bony-anatomy set-up. Rotational correction may improve the set-up, but further investigations are required to determine the optimal correction strategy.

SUPERPOSITION OF POLYTROPES IN THE INNER HELIOSHEATH

DOE Office of Scientific and Technical Information (OSTI.GOV)

Livadiotis, G., E-mail: glivadiotis@swri.edu

2016-03-15

This paper presents a possible generalization of the equation of state and Bernoulli's integral when a superposition of polytropic processes applies in space and astrophysical plasmas. The theory of polytropic thermodynamic processes for a fixed polytropic index is extended for a superposition of polytropic indices. In general, the superposition may be described by any distribution of polytropic indices, but emphasis is placed on a Gaussian distribution. The polytropic density–temperature relation has been used in numerous analyses of space plasma data. This linear relation on a log–log scale is now generalized to a concave-downward parabola that is able to describe themore » observations better. The model of the Gaussian superposition of polytropes is successfully applied in the proton plasma of the inner heliosheath. The estimated mean polytropic index is near zero, indicating the dominance of isobaric thermodynamic processes in the sheath, similar to other previously published analyses. By computing Bernoulli's integral and applying its conservation along the equator of the inner heliosheath, the magnetic field in the inner heliosheath is estimated, B ∼ 2.29 ± 0.16 μG. The constructed normalized histogram of the values of the magnetic field is similar to that derived from a different method that uses the concept of large-scale quantization, bringing incredible insights to this novel theory.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dubrovsky, V. G.; Topovsky, A. V.

New exact solutions, nonstationary and stationary, of Veselov-Novikov (VN) equation in the forms of simple nonlinear and linear superpositions of arbitrary number N of exact special solutions u{sup (n)}, n= 1, Horizontal-Ellipsis , N are constructed via Zakharov and Manakov {partial_derivative}-dressing method. Simple nonlinear superpositions are represented up to a constant by the sums of solutions u{sup (n)} and calculated by {partial_derivative}-dressing on nonzero energy level of the first auxiliary linear problem, i.e., 2D stationary Schroedinger equation. It is remarkable that in the zero energy limit simple nonlinear superpositions convert to linear ones in the form of the sums ofmore » special solutions u{sup (n)}. It is shown that the sums u=u{sup (k{sub 1})}+...+u{sup (k{sub m})}, 1 Less-Than-Or-Slanted-Equal-To k{sub 1} < k{sub 2} < Horizontal-Ellipsis < k{sub m} Less-Than-Or-Slanted-Equal-To N of arbitrary subsets of these solutions are also exact solutions of VN equation. The presented exact solutions include as superpositions of special line solitons and also superpositions of plane wave type singular periodic solutions. By construction these exact solutions represent also new exact transparent potentials of 2D stationary Schroedinger equation and can serve as model potentials for electrons in planar structures of modern electronics.« less

Superposition of Polytropes in the Inner Heliosheath

NASA Astrophysics Data System (ADS)

Livadiotis, G.

2016-03-01

This paper presents a possible generalization of the equation of state and Bernoulli's integral when a superposition of polytropic processes applies in space and astrophysical plasmas. The theory of polytropic thermodynamic processes for a fixed polytropic index is extended for a superposition of polytropic indices. In general, the superposition may be described by any distribution of polytropic indices, but emphasis is placed on a Gaussian distribution. The polytropic density-temperature relation has been used in numerous analyses of space plasma data. This linear relation on a log-log scale is now generalized to a concave-downward parabola that is able to describe the observations better. The model of the Gaussian superposition of polytropes is successfully applied in the proton plasma of the inner heliosheath. The estimated mean polytropic index is near zero, indicating the dominance of isobaric thermodynamic processes in the sheath, similar to other previously published analyses. By computing Bernoulli's integral and applying its conservation along the equator of the inner heliosheath, the magnetic field in the inner heliosheath is estimated, B ˜ 2.29 ± 0.16 μG. The constructed normalized histogram of the values of the magnetic field is similar to that derived from a different method that uses the concept of large-scale quantization, bringing incredible insights to this novel theory.

Quantum fingerprinting with coherent states and a constant mean number of photons

NASA Astrophysics Data System (ADS)

Arrazola, Juan Miguel; Lütkenhaus, Norbert

2014-06-01

We present a protocol for quantum fingerprinting that is ready to be implemented with current technology and is robust to experimental errors. The basis of our scheme is an implementation of the signal states in terms of a coherent state in a superposition of time-bin modes. Experimentally, this requires only the ability to prepare coherent states of low amplitude and to interfere them in a balanced beam splitter. The states used in the protocol are arbitrarily close in trace distance to states of O (log2n) qubits, thus exhibiting an exponential separation in abstract communication complexity compared to the classical case. The protocol uses a number of optical modes that is proportional to the size n of the input bit strings but a total mean photon number that is constant and independent of n. Given the expended resources, our protocol achieves a task that is provably impossible using classical communication only. In fact, even in the presence of realistic experimental errors and loss, we show that there exist a large range of input sizes for which our quantum protocol transmits an amount of information that can be more than two orders of magnitude smaller than a classical fingerprinting protocol.

Coherent control of molecular alignment of homonuclear diatomic molecules by analytically designed laser pulses.

PubMed

Zou, Shiyang; Sanz, Cristina; Balint-Kurti, Gabriel G

2008-09-28

We present an analytic scheme for designing laser pulses to manipulate the field-free molecular alignment of a homonuclear diatomic molecule. The scheme is based on the use of a generalized pulse-area theorem and makes use of pulses constructed around two-photon resonant frequencies. In the proposed scheme, the populations and relative phases of the rovibrational states of the molecule are independently controlled utilizing changes in the laser intensity and in the carrier-envelope phase difference, respectively. This allows us to create the correct coherent superposition of rovibrational states needed to achieve optimal molecular alignment. The validity and efficiency of the scheme are demonstrated by explicit application to the H(2) molecule. The analytically designed laser pulses are tested by exact numerical solutions of the time-dependent Schrodinger equation including laser-molecule interactions to all orders of the field strength. The design of a sequence of pulses to further enhance molecular alignment is also discussed and tested. It is found that the rotating wave approximation used in the analytic design of the laser pulses leads to small errors in the prediction of the relative phase of the rotational states. It is further shown how these errors may be easily corrected.

Empirical Relationships Between Optical Properties and Equivalent Diameters of Fractal Soot Aggregates at 550 Nm Wavelength.

NASA Technical Reports Server (NTRS)

Pandey, Apoorva; Chakrabarty, Rajan K.; Liu, Li; Mishchenko, Michael I.

2015-01-01

Soot aggregates (SAs)-fractal clusters of small, spherical carbonaceous monomers-modulate the incoming visible solar radiation and contribute significantly to climate forcing. Experimentalists and climate modelers typically assume a spherical morphology for SAs when computing their optical properties, causing significant errors. Here, we calculate the optical properties of freshly-generated (fractal dimension Df = 1.8) and aged (Df = 2.6) SAs at 550 nm wavelength using the numericallyexact superposition T-Matrix method. These properties were expressed as functions of equivalent aerosol diameters as measured by contemporary aerosol instruments. This work improves upon previous efforts wherein SA optical properties were computed as a function of monomer number, rendering them unusable in practical applications. Future research will address the sensitivity of variation in refractive index, fractal prefactor, and monomer overlap of SAs on the reported empirical relationships.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grimme, Stefan, E-mail: grimme@thch.uni-bonn.de; Brandenburg, Jan Gerit; Bannwarth, Christoph

A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design ofmore » the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of “low-cost” electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods and reach that of triple-zeta AO basis set second-order perturbation theory (MP2/TZ) level at a tiny fraction of computational effort. Periodic calculations conducted for molecular crystals to test structures (including cell volumes) and sublimation enthalpies indicate very good accuracy competitive to computationally more involved plane-wave based calculations. PBEh-3c can be applied routinely to several hundreds of atoms on a single processor and it is suggested as a robust “high-speed” computational tool in theoretical chemistry and physics.« less

Experimental Errors in QSAR Modeling Sets: What We Can Do and What We Cannot Do.

PubMed

Zhao, Linlin; Wang, Wenyi; Sedykh, Alexander; Zhu, Hao

2017-06-30

Numerous chemical data sets have become available for quantitative structure-activity relationship (QSAR) modeling studies. However, the quality of different data sources may be different based on the nature of experimental protocols. Therefore, potential experimental errors in the modeling sets may lead to the development of poor QSAR models and further affect the predictions of new compounds. In this study, we explored the relationship between the ratio of questionable data in the modeling sets, which was obtained by simulating experimental errors, and the QSAR modeling performance. To this end, we used eight data sets (four continuous endpoints and four categorical endpoints) that have been extensively curated both in-house and by our collaborators to create over 1800 various QSAR models. Each data set was duplicated to create several new modeling sets with different ratios of simulated experimental errors (i.e., randomizing the activities of part of the compounds) in the modeling process. A fivefold cross-validation process was used to evaluate the modeling performance, which deteriorates when the ratio of experimental errors increases. All of the resulting models were also used to predict external sets of new compounds, which were excluded at the beginning of the modeling process. The modeling results showed that the compounds with relatively large prediction errors in cross-validation processes are likely to be those with simulated experimental errors. However, after removing a certain number of compounds with large prediction errors in the cross-validation process, the external predictions of new compounds did not show improvement. Our conclusion is that the QSAR predictions, especially consensus predictions, can identify compounds with potential experimental errors. But removing those compounds by the cross-validation procedure is not a reasonable means to improve model predictivity due to overfitting.

Experimental Errors in QSAR Modeling Sets: What We Can Do and What We Cannot Do

PubMed Central

2017-01-01

Numerous chemical data sets have become available for quantitative structure–activity relationship (QSAR) modeling studies. However, the quality of different data sources may be different based on the nature of experimental protocols. Therefore, potential experimental errors in the modeling sets may lead to the development of poor QSAR models and further affect the predictions of new compounds. In this study, we explored the relationship between the ratio of questionable data in the modeling sets, which was obtained by simulating experimental errors, and the QSAR modeling performance. To this end, we used eight data sets (four continuous endpoints and four categorical endpoints) that have been extensively curated both in-house and by our collaborators to create over 1800 various QSAR models. Each data set was duplicated to create several new modeling sets with different ratios of simulated experimental errors (i.e., randomizing the activities of part of the compounds) in the modeling process. A fivefold cross-validation process was used to evaluate the modeling performance, which deteriorates when the ratio of experimental errors increases. All of the resulting models were also used to predict external sets of new compounds, which were excluded at the beginning of the modeling process. The modeling results showed that the compounds with relatively large prediction errors in cross-validation processes are likely to be those with simulated experimental errors. However, after removing a certain number of compounds with large prediction errors in the cross-validation process, the external predictions of new compounds did not show improvement. Our conclusion is that the QSAR predictions, especially consensus predictions, can identify compounds with potential experimental errors. But removing those compounds by the cross-validation procedure is not a reasonable means to improve model predictivity due to overfitting. PMID:28691113

Quasi-polaritons in Bose-Einstein condensates induced by Casimir-Polder interaction with graphene.

PubMed

Terças, H; Ribeiro, S; Mendonça, J T

2015-06-03

We consider the mechanical coupling between a two-dimensional Bose-Einstein condensate and a graphene sheet via the vacuum fluctuations of the electromagnetic field which are at the origin of the so-called Casimir-Polder potential. By deriving a self-consistent set of equations governing the dynamics of the condensate and the flexural (out-of-plane) modes of the graphene, we can show the formation of a new type of purely acoustic quasi-particle excitation, a quasi-polariton resulting from the coherent superposition of quanta of flexural and Bogoliubov modes.

Aerodynamic Analysis of the Truss-Braced Wing Aircraft Using Vortex-Lattice Superposition Approach

NASA Technical Reports Server (NTRS)

Ting, Eric Bi-Wen; Reynolds, Kevin Wayne; Nguyen, Nhan T.; Totah, Joseph J.

2014-01-01

The SUGAR Truss-BracedWing (TBW) aircraft concept is a Boeing-developed N+3 aircraft configuration funded by NASA ARMD FixedWing Project. This future generation transport aircraft concept is designed to be aerodynamically efficient by employing a high aspect ratio wing design. The aspect ratio of the TBW is on the order of 14 which is significantly greater than those of current generation transport aircraft. This paper presents a recent aerodynamic analysis of the TBW aircraft using a conceptual vortex-lattice aerodynamic tool VORLAX and an aerodynamic superposition approach. Based on the underlying linear potential flow theory, the principle of aerodynamic superposition is leveraged to deal with the complex aerodynamic configuration of the TBW. By decomposing the full configuration of the TBW into individual aerodynamic lifting components, the total aerodynamic characteristics of the full configuration can be estimated from the contributions of the individual components. The aerodynamic superposition approach shows excellent agreement with CFD results computed by FUN3D, USM3D, and STAR-CCM+.

Superposition-Based Analysis of First-Order Probabilistic Timed Automata

NASA Astrophysics Data System (ADS)

Fietzke, Arnaud; Hermanns, Holger; Weidenbach, Christoph

This paper discusses the analysis of first-order probabilistic timed automata (FPTA) by a combination of hierarchic first-order superposition-based theorem proving and probabilistic model checking. We develop the overall semantics of FPTAs and prove soundness and completeness of our method for reachability properties. Basically, we decompose FPTAs into their time plus first-order logic aspects on the one hand, and their probabilistic aspects on the other hand. Then we exploit the time plus first-order behavior by hierarchic superposition over linear arithmetic. The result of this analysis is the basis for the construction of a reachability equivalent (to the original FPTA) probabilistic timed automaton to which probabilistic model checking is finally applied. The hierarchic superposition calculus required for the analysis is sound and complete on the first-order formulas generated from FPTAs. It even works well in practice. We illustrate the potential behind it with a real-life DHCP protocol example, which we analyze by means of tool chain support.

Identification of distant drug off-targets by direct superposition of binding pocket surfaces.

PubMed

Schumann, Marcel; Armen, Roger S

2013-01-01

Correctly predicting off-targets for a given molecular structure, which would have the ability to bind a large range of ligands, is both particularly difficult and important if they share no significant sequence or fold similarity with the respective molecular target ("distant off-targets"). A novel approach for identification of off-targets by direct superposition of protein binding pocket surfaces is presented and applied to a set of well-studied and highly relevant drug targets, including representative kinases and nuclear hormone receptors. The entire Protein Data Bank is searched for similar binding pockets and convincing distant off-target candidates were identified that share no significant sequence or fold similarity with the respective target structure. These putative target off-target pairs are further supported by the existence of compounds that bind strongly to both with high topological similarity, and in some cases, literature examples of individual compounds that bind to both. Also, our results clearly show that it is possible for binding pockets to exhibit a striking surface similarity, while the respective off-target shares neither significant sequence nor significant fold similarity with the respective molecular target ("distant off-target").

Identification of Distant Drug Off-Targets by Direct Superposition of Binding Pocket Surfaces

PubMed Central

Schumann, Marcel; Armen, Roger S.

2013-01-01

Correctly predicting off-targets for a given molecular structure, which would have the ability to bind a large range of ligands, is both particularly difficult and important if they share no significant sequence or fold similarity with the respective molecular target (“distant off-targets”). A novel approach for identification of off-targets by direct superposition of protein binding pocket surfaces is presented and applied to a set of well-studied and highly relevant drug targets, including representative kinases and nuclear hormone receptors. The entire Protein Data Bank is searched for similar binding pockets and convincing distant off-target candidates were identified that share no significant sequence or fold similarity with the respective target structure. These putative target off-target pairs are further supported by the existence of compounds that bind strongly to both with high topological similarity, and in some cases, literature examples of individual compounds that bind to both. Also, our results clearly show that it is possible for binding pockets to exhibit a striking surface similarity, while the respective off-target shares neither significant sequence nor significant fold similarity with the respective molecular target (“distant off-target”). PMID:24391782

Unified quantum no-go theorems and transforming of quantum pure states in a restricted set

NASA Astrophysics Data System (ADS)

Luo, Ming-Xing; Li, Hui-Ran; Lai, Hong; Wang, Xiaojun

2017-12-01

The linear superposition principle in quantum mechanics is essential for several no-go theorems such as the no-cloning theorem, the no-deleting theorem and the no-superposing theorem. In this paper, we investigate general quantum transformations forbidden or permitted by the superposition principle for various goals. First, we prove a no-encoding theorem that forbids linearly superposing of an unknown pure state and a fixed pure state in Hilbert space of a finite dimension. The new theorem is further extended for multiple copies of an unknown state as input states. These generalized results of the no-encoding theorem include the no-cloning theorem, the no-deleting theorem and the no-superposing theorem as special cases. Second, we provide a unified scheme for presenting perfect and imperfect quantum tasks (cloning and deleting) in a one-shot manner. This scheme may lead to fruitful results that are completely characterized with the linear independence of the representative vectors of input pure states. The upper bounds of the efficiency are also proved. Third, we generalize a recent superposing scheme of unknown states with a fixed overlap into new schemes when multiple copies of an unknown state are as input states.

Dark Energy Survey Year 1 Results: galaxy mock catalogues for BAO

DOE Office of Scientific and Technical Information (OSTI.GOV)

Avila, S.; et al.

Mock catalogues are a crucial tool in the analysis of galaxy surveys data, both for the accurate computation of covariance matrices, and for the optimisation of analysis methodology and validation of data sets. In this paper, we present a set of 1800 galaxy mock catalogues designed to match the Dark Energy Survey Year-1 BAO sample (Crocce et al. 2017) in abundance, observational volume, redshift distribution and uncertainty, and redshift dependent clustering. The simulated samples were built upon HALOGEN (Avila et al. 2015) halo catalogues, based on a $2LPT$ density field with an exponential bias. For each of them, a lightconemore » is constructed by the superposition of snapshots in the redshift range $0.45« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vourdas, A.

The finite set of subsystems of a finite quantum system with variables in Z(n), is studied as a Heyting algebra. The physical meaning of the logical connectives is discussed. It is shown that disjunction of subsystems is more general concept than superposition. Consequently, the quantum probabilities related to commuting projectors in the subsystems, are incompatible with associativity of the join in the Heyting algebra, unless if the variables belong to the same chain. This leads to contextuality, which in the present formalism has as contexts, the chains in the Heyting algebra. Logical Bell inequalities, which contain “Heyting factors,” are discussed.more » The formalism is also applied to the infinite set of all finite quantum systems, which is appropriately enlarged in order to become a complete Heyting algebra.« less

Influence of nitrogen doping in sumanene framework toward hydrogen storage: A computational study.

PubMed

Reisi-Vanani, Adel; Shamsali, Fatemeh

2017-09-01

Two conditions are important to obtain appropriate substances for hydrogen storage; high surface area and fitting binding energy (BE). Doping is a key strategy that improves BE. We investigated hydrogen adsorption onto twenty six nitrogen disubstituted isomers of sumanene (C 19 N 2 H 12 ) by MP2/6-311++G(d,p)//B3LYP/6-31+G(d) and M06-2X/6-31+G(d) levels of theory. Effect of nitrogen doping in different positions of sumanene was checked. To obtain better BE, basis set superposition error (BSSE) and zero point energy (ZPE) corrections were used. Anticipating of adsorption sites and extra details about adsorption process was done by molecular electrostatic potential (MEP) surfaces. Various types of density of state (DOS) diagrams such as total DOS (TDOS), projected DOS (PDOS) and overlap population DOS (OPDOS) and natural bond orbital (NBO) analysis were used to find better insight on the adsorption properties. In addition of temperature depending of the BE, HOMO-LUMO gap (HLG), dipole moment, reactivity and stability, bowl depth and natural population analysis (NPA) of the isomers were studied. A physisorption mechanism for adsorption was proposed and a trivial change was seen. Place of nitrogen atoms in sumanene frame causes to binding energy increases or decreases compared with pristine sumanene. The best and the worst isomers and category of isomers were suggested. Copyright © 2017 Elsevier Inc. All rights reserved.

The Generalized Centroid Difference method for lifetime measurements via γ-γ coincidences using large fast-timing arrays

NASA Astrophysics Data System (ADS)

Régis, J.-M.; Jolie, J.; Mach, H.; Simpson, G. S.; Blazhev, A.; Pascovici, G.; Pfeiffer, M.; Rudigier, M.; Saed-Samii, N.; Warr, N.; Blanc, A.; de France, G.; Jentschel, M.; Köster, U.; Mutti, P.; Soldner, T.; Ur, C. A.; Urban, W.; Bruce, A. M.; Drouet, F.; Fraile, L. M.; Ilieva, S.; Korten, W.; Kröll, T.; Lalkovski, S.; Mărginean, S.; Paziy, V.; Podolyák, Zs.; Regan, P. H.; Stezowski, O.; Vancraeyenest, A.

2015-05-01

A novel method for direct electronic "fast-timing" lifetime measurements of nuclear excited states via γ-γ coincidences using an array equipped with N very fast high-resolution LaBr3(Ce) scintillator detectors is presented. The generalized centroid difference method provides two independent "start" and "stop" time spectra obtained without any correction by a superposition of the N(N - 1)/2 calibrated γ-γ time difference spectra of the N detector fast-timing system. The two fast-timing array time spectra correspond to a forward and reverse gating of a specific γ-γ cascade and the centroid difference as the time shift between the centroids of the two time spectra provides a picosecond-sensitive mirror-symmetric observable of the set-up. The energydependent mean prompt response difference between the start and stop events is calibrated and used as a single correction for lifetime determination. These combined fast-timing array mean γ-γ zero-time responses can be determined for 40 keV < Eγ < 1.4 MeV with a precision better than 10 ps using a 152Eu γ-ray source. The new method is described with examples of (n,γ) and (n,f,γ) experiments performed at the intense cold-neutron beam facility PF1B of the Institut Laue-Langevin in Grenoble, France, using 16 LaBr3(Ce) detectors within the EXILL&FATIMA campaign in 2013. The results are discussed with respect to possible systematic errors induced by background contributions.

On the sighted ancestry of blindness - exceptionally preserved eyes of Mesozoic polychelidan lobsters.

PubMed

Audo, Denis; Haug, Joachim T; Haug, Carolin; Charbonnier, Sylvain; Schweigert, Günter; Müller, Carsten H G; Harzsch, Steffen

2016-01-01

Modern representatives of Polychelida (Polychelidae) are considered to be entirely blind and have largely reduced eyes, possibly as an adaptation to deep-sea environments. Fossil species of Polychelida, however, appear to have well-developed compound eyes preserved as anterior bulges with distinct sculpturation. We documented the shapes and sizes of eyes and ommatidia based upon exceptionally preserved fossil polychelidans from Binton (Hettangian, United-Kingdom), Osteno (Sinemurian, Italy), Posidonia Shale (Toarcian, Germany), La Voulte-sur-Rhône (Callovian, France), and Solnhofen-type plattenkalks (Kimmeridgian-Tithonian, Germany). For purposes of comparison, sizes of the eyes of several other polychelidans without preserved ommatidia were documented. Sizes of ommatidia and eyes were statistically compared against carapace length, taxonomic group, and outcrop. Nine species possess eyes with square facets; Rosenfeldia oppeli (Woodward, 1866), however, displays hexagonal facets. The sizes of eyes and ommatidia are a function of carapace length. No significant differences were discerned between polychelidans from different outcrops; Eryonidae, however, have significantly smaller eyes than other groups. Fossil eyes bearing square facets are similar to the reflective superposition eyes found in many extant decapods. As such, they are the earliest example of superposition eyes. As reflective superposition is considered plesiomorphic for Reptantia, this optic type was probably retained in Polychelida. The two smallest specimens, a Palaeopentacheles roettenbacheri (Münster, 1839) and a Hellerocaris falloti (Van Straelen, 1923), are interpreted as juveniles. Both possess square-shaped facets, a typical post-larval feature. The eye morphology of these small specimens, which are far smaller than many extant eryoneicus larvae, suggests that Jurassic polychelidans did not develop via giant eryoneicus larvae. In contrast, another species we examined, Rosenfeldia oppeli (Woodward, 1866), did not possess square-shaped facets, but rather hexagonal ones, which suggests that this species did not possess reflective superposition eyes. The hexagonal facets may indicate either another type of superposition eye (refractive or parabolic superposition), or an apposition eye. As decapod larvae possess apposition eyes with hexagonal facets, it is most parsimonious to consider eyes of R. oppeli as apposition eyes evolved through paedomorphic heterochrony. Polychelidan probably originally had reflective superposition. R. oppeli, however, probably gained apposition eyes through paedomorphosis.

Geometric measure of pairwise quantum discord for superpositions of multipartite generalized coherent states

NASA Astrophysics Data System (ADS)

Daoud, M.; Ahl Laamara, R.

2012-07-01

We give the explicit expressions of the pairwise quantum correlations present in superpositions of multipartite coherent states. A special attention is devoted to the evaluation of the geometric quantum discord. The dynamics of quantum correlations under a dephasing channel is analyzed. A comparison of geometric measure of quantum discord with that of concurrence shows that quantum discord in multipartite coherent states is more resilient to dissipative environments than is quantum entanglement. To illustrate our results, we consider some special superpositions of Weyl-Heisenberg, SU(2) and SU(1,1) coherent states which interpolate between Werner and Greenberger-Horne-Zeilinger states.

Programmable superpositions of Ising configurations

NASA Astrophysics Data System (ADS)

Sieberer, Lukas M.; Lechner, Wolfgang

2018-05-01

We present a framework to prepare superpositions of bit strings, i.e., many-body spin configurations, with deterministic programmable probabilities. The spin configurations are encoded in the degenerate ground states of the lattice-gauge representation of an all-to-all connected Ising spin glass. The ground-state manifold is invariant under variations of the gauge degrees of freedom, which take the form of four-body parity constraints. Our framework makes use of these degrees of freedom by individually tuning them to dynamically prepare programmable superpositions. The dynamics combines an adiabatic protocol with controlled diabatic transitions. We derive an effective model that allows one to determine the control parameters efficiently even for large system sizes.

Application of the superposition principle to solar-cell analysis

NASA Technical Reports Server (NTRS)

Lindholm, F. A.; Fossum, J. G.; Burgess, E. L.

1979-01-01

The superposition principle of differential-equation theory - which applies if and only if the relevant boundary-value problems are linear - is used to derive the widely used shifting approximation that the current-voltage characteristic of an illuminated solar cell is the dark current-voltage characteristic shifted by the short-circuit photocurrent. Analytical methods are presented to treat cases where shifting is not strictly valid. Well-defined conditions necessary for superposition to apply are established. For high injection in the base region, the method of analysis accurately yields the dependence of the open-circuit voltage on the short-circuit current (or the illumination level).

Statistical properties of superimposed stationary spike trains.

PubMed

Deger, Moritz; Helias, Moritz; Boucsein, Clemens; Rotter, Stefan

2012-06-01

The Poisson process is an often employed model for the activity of neuronal populations. It is known, though, that superpositions of realistic, non- Poisson spike trains are not in general Poisson processes, not even for large numbers of superimposed processes. Here we construct superimposed spike trains from intracellular in vivo recordings from rat neocortex neurons and compare their statistics to specific point process models. The constructed superimposed spike trains reveal strong deviations from the Poisson model. We find that superpositions of model spike trains that take the effective refractoriness of the neurons into account yield a much better description. A minimal model of this kind is the Poisson process with dead-time (PPD). For this process, and for superpositions thereof, we obtain analytical expressions for some second-order statistical quantities-like the count variability, inter-spike interval (ISI) variability and ISI correlations-and demonstrate the match with the in vivo data. We conclude that effective refractoriness is the key property that shapes the statistical properties of the superposition spike trains. We present new, efficient algorithms to generate superpositions of PPDs and of gamma processes that can be used to provide more realistic background input in simulations of networks of spiking neurons. Using these generators, we show in simulations that neurons which receive superimposed spike trains as input are highly sensitive for the statistical effects induced by neuronal refractoriness.

Impact of chemical plant start-up emissions on ambient ozone concentration

NASA Astrophysics Data System (ADS)

Ge, Sijie; Wang, Sujing; Xu, Qiang; Ho, Thomas

2017-09-01

Flare emissions, especially start-up flare emissions, during chemical plant operations generate large amounts of ozone precursors that may cause highly localized and transient ground-level ozone increment. Such an adverse ozone impact could be aggravated by the synergies of multiple plant start-ups in an industrial zone. In this paper, a systematic study on ozone increment superposition due to chemical plant start-up emissions has been performed. It employs dynamic flaring profiles of two olefin plants' start-ups to investigate the superposition of the regional 1-hr ozone increment. It also summaries the superposition trend by manipulating the starting time (00:00-10:00) of plant start-up operations and the plant distance (4-32 km). The study indicates that the ozone increment induced by simultaneous start-up emissions from multiple chemical plants generally does not follow the linear superposition of the ozone increment induced by individual plant start-ups. Meanwhile, the trend of such nonlinear superposition related to the temporal (starting time and operating hours of plant start-ups) and spatial (plant distance) factors is also disclosed. This paper couples dynamic simulations of chemical plant start-up operations with air-quality modeling and statistical methods to examine the regional ozone impact. It could be helpful for technical decision support for cost-effective air-quality and industrial flare emission controls.

On the Fallibility of Principal Components in Research

ERIC Educational Resources Information Center

Raykov, Tenko; Marcoulides, George A.; Li, Tenglong

2017-01-01

The measurement error in principal components extracted from a set of fallible measures is discussed and evaluated. It is shown that as long as one or more measures in a given set of observed variables contains error of measurement, so also does any principal component obtained from the set. The error variance in any principal component is shown…

An investigation of error correcting techniques for OMV and AXAF

NASA Technical Reports Server (NTRS)

Ingels, Frank; Fryer, John

1991-01-01

The original objectives of this project were to build a test system for the NASA 255/223 Reed/Solomon encoding/decoding chip set and circuit board. This test system was then to be interfaced with a convolutional system at MSFC to examine the performance of the concantinated codes. After considerable work, it was discovered that the convolutional system could not function as needed. This report documents the design, construction, and testing of the test apparatus for the R/S chip set. The approach taken was to verify the error correcting behavior of the chip set by injecting known error patterns onto data and observing the results. Error sequences were generated using pseudo-random number generator programs, with Poisson time distribution between errors and Gaussian burst lengths. Sample means, variances, and number of un-correctable errors were calculated for each data set before testing.

Quantifying the burden of opioid medication errors in adult oncology and palliative care settings: A systematic review.

PubMed

Heneka, Nicole; Shaw, Tim; Rowett, Debra; Phillips, Jane L

2016-06-01

Opioids are the primary pharmacological treatment for cancer pain and, in the palliative care setting, are routinely used to manage symptoms at the end of life. Opioids are one of the most frequently reported drug classes in medication errors causing patient harm. Despite their widespread use, little is known about the incidence and impact of opioid medication errors in oncology and palliative care settings. To determine the incidence, types and impact of reported opioid medication errors in adult oncology and palliative care patient settings. A systematic review. Five electronic databases and the grey literature were searched from 1980 to August 2014. Empirical studies published in English, reporting data on opioid medication error incidence, types or patient impact, within adult oncology and/or palliative care services, were included. Popay's narrative synthesis approach was used to analyse data. Five empirical studies were included in this review. Opioid error incidence rate was difficult to ascertain as each study focussed on a single narrow area of error. The predominant error type related to deviation from opioid prescribing guidelines, such as incorrect dosing intervals. None of the included studies reported the degree of patient harm resulting from opioid errors. This review has highlighted the paucity of the literature examining opioid error incidence, types and patient impact in adult oncology and palliative care settings. Defining, identifying and quantifying error reporting practices for these populations should be an essential component of future oncology and palliative care quality and safety initiatives. © The Author(s) 2015.

Quantum mechanics over sets

NASA Astrophysics Data System (ADS)

Ellerman, David

2014-03-01

In models of QM over finite fields (e.g., Schumacher's ``modal quantum theory'' MQT), one finite field stands out, Z2, since Z2 vectors represent sets. QM (finite-dimensional) mathematics can be transported to sets resulting in quantum mechanics over sets or QM/sets. This gives a full probability calculus (unlike MQT with only zero-one modalities) that leads to a fulsome theory of QM/sets including ``logical'' models of the double-slit experiment, Bell's Theorem, QIT, and QC. In QC over Z2 (where gates are non-singular matrices as in MQT), a simple quantum algorithm (one gate plus one function evaluation) solves the Parity SAT problem (finding the parity of the sum of all values of an n-ary Boolean function). Classically, the Parity SAT problem requires 2n function evaluations in contrast to the one function evaluation required in the quantum algorithm. This is quantum speedup but with all the calculations over Z2 just like classical computing. This shows definitively that the source of quantum speedup is not in the greater power of computing over the complex numbers, and confirms the idea that the source is in superposition.

Is adult gait less susceptible than paediatric gait to hip joint centre regression equation error?

PubMed

Kiernan, D; Hosking, J; O'Brien, T

2016-03-01

Hip joint centre (HJC) regression equation error during paediatric gait has recently been shown to have clinical significance. In relation to adult gait, it has been inferred that comparable errors with children in absolute HJC position may in fact result in less significant kinematic and kinetic error. This study investigated the clinical agreement of three commonly used regression equation sets (Bell et al., Davis et al. and Orthotrak) for adult subjects against the equations of Harrington et al. The relationship between HJC position error and subject size was also investigated for the Davis et al. set. Full 3-dimensional gait analysis was performed on 12 healthy adult subjects with data for each set compared to Harrington et al. The Gait Profile Score, Gait Variable Score and GDI-kinetic were used to assess clinical significance while differences in HJC position between the Davis and Harrington sets were compared to leg length and subject height using regression analysis. A number of statistically significant differences were present in absolute HJC position. However, all sets fell below the clinically significant thresholds (GPS <1.6°, GDI-Kinetic <3.6 points). Linear regression revealed a statistically significant relationship for both increasing leg length and increasing subject height with decreasing error in anterior/posterior and superior/inferior directions. Results confirm a negligible clinical error for adult subjects suggesting that any of the examined sets could be used interchangeably. Decreasing error with both increasing leg length and increasing subject height suggests that the Davis set should be used cautiously on smaller subjects. Copyright © 2016 Elsevier B.V. All rights reserved.

Quantitative Analysis Tools and Digital Phantoms for Deformable Image Registration Quality Assurance.

PubMed

Kim, Haksoo; Park, Samuel B; Monroe, James I; Traughber, Bryan J; Zheng, Yiran; Lo, Simon S; Yao, Min; Mansur, David; Ellis, Rodney; Machtay, Mitchell; Sohn, Jason W

2015-08-01

This article proposes quantitative analysis tools and digital phantoms to quantify intrinsic errors of deformable image registration (DIR) systems and establish quality assurance (QA) procedures for clinical use of DIR systems utilizing local and global error analysis methods with clinically realistic digital image phantoms. Landmark-based image registration verifications are suitable only for images with significant feature points. To address this shortfall, we adapted a deformation vector field (DVF) comparison approach with new analysis techniques to quantify the results. Digital image phantoms are derived from data sets of actual patient images (a reference image set, R, a test image set, T). Image sets from the same patient taken at different times are registered with deformable methods producing a reference DVFref. Applying DVFref to the original reference image deforms T into a new image R'. The data set, R', T, and DVFref, is from a realistic truth set and therefore can be used to analyze any DIR system and expose intrinsic errors by comparing DVFref and DVFtest. For quantitative error analysis, calculating and delineating differences between DVFs, 2 methods were used, (1) a local error analysis tool that displays deformation error magnitudes with color mapping on each image slice and (2) a global error analysis tool that calculates a deformation error histogram, which describes a cumulative probability function of errors for each anatomical structure. Three digital image phantoms were generated from three patients with a head and neck, a lung and a liver cancer. The DIR QA was evaluated using the case with head and neck. © The Author(s) 2014.

Decoherence-free evolution of time-dependent superposition states of two-level systems and thermal effects

NASA Astrophysics Data System (ADS)

Prado, F. O.; de Almeida, N. G.; Duzzioni, E. I.; Moussa, M. H. Y.; Villas-Boas, C. J.

2011-07-01

In this paper we detail some results advanced in a recent letter [Prado , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.102.073008 102, 073008 (2009).] showing how to engineer reservoirs for two-level systems at absolute zero by means of a time-dependent master equation leading to a nonstationary superposition equilibrium state. We also present a general recipe showing how to build nonadiabatic coherent evolutions of a fermionic system interacting with a bosonic mode and investigate the influence of thermal reservoirs at finite temperature on the fidelity of the protected superposition state. Our analytical results are supported by numerical analysis of the full Hamiltonian model.

Comparison of Oral Reading Errors between Contextual Sentences and Random Words among Schoolchildren

ERIC Educational Resources Information Center

Khalid, Nursyairah Mohd; Buari, Noor Halilah; Chen, Ai-Hong

2017-01-01

This paper compares the oral reading errors between the contextual sentences and random words among schoolchildren. Two sets of reading materials were developed to test the oral reading errors in 30 schoolchildren (10.00±1.44 years). Set A was comprised contextual sentences while Set B encompassed random words. The schoolchildren were asked to…

Learning Data Set Influence on Identification Accuracy of Gas Turbine Neural Network Model

NASA Astrophysics Data System (ADS)

Kuznetsov, A. V.; Makaryants, G. M.

2018-01-01

There are many gas turbine engine identification researches via dynamic neural network models. It should minimize errors between model and real object during identification process. Questions about training data set processing of neural networks are usually missed. This article presents a study about influence of data set type on gas turbine neural network model accuracy. The identification object is thermodynamic model of micro gas turbine engine. The thermodynamic model input signal is the fuel consumption and output signal is the engine rotor rotation frequency. Four types input signals was used for creating training and testing data sets of dynamic neural network models - step, fast, slow and mixed. Four dynamic neural networks were created based on these types of training data sets. Each neural network was tested via four types test data sets. In the result 16 transition processes from four neural networks and four test data sets from analogous solving results of thermodynamic model were compared. The errors comparison was made between all neural network errors in each test data set. In the comparison result it was shown error value ranges of each test data set. It is shown that error values ranges is small therefore the influence of data set types on identification accuracy is low.

Teleportation of a general two-mode coherent-state superposition via attenuated quantum channels with ideal and/or threshold detectors

NASA Astrophysics Data System (ADS)

An, Nguyen Ba

2009-04-01

Three novel probabilistic yet conclusive schemes are proposed to teleport a general two-mode coherent-state superposition via attenuated quantum channels with ideal and/or threshold detectors. The calculated total success probability is highest (lowest) when only ideal (threshold) detectors are used.

The principle of superposition in human prehension.

PubMed

Zatsiorsky, Vladimir M; Latash, Mark L; Gao, Fan; Shim, Jae Kun

2004-03-01

The experimental evidence supports the validity of the principle of superposition for multi-finger prehension in humans. Forces and moments of individual digits are defined by two independent commands: "Grasp the object stronger/weaker to prevent slipping" and "Maintain the rotational equilibrium of the object". The effects of the two commands are summed up.

Simulated Holograms: A Simple Introduction to Holography.

ERIC Educational Resources Information Center

Dittmann, H.; Schneider, W. B.

1992-01-01

Describes a project that uses a computer and a dot matrix printer to simulate the holographic recording process of simple object structures. The process' four steps are (1) superposition of waves; (2) representing the superposition of a plane reference wave on the monitor screen; (3) photographic reduction of the images; and (4) reconstruction of…

Measurement of the Mutual Interference Between Independent Bluetooth Devices

NASA Astrophysics Data System (ADS)

Schoof, Adrien; Ter Haseborg, Jan Luiken

In this paper the field superposition of commercial Bluetooth transmitters is examined. The superposition is measured for miscellaneous analyzer filter bandwidths, transmitter combinations and numbers. Also the commonness of the collisions is measured. Finally the spatial field distributions of standalone and Bluetooth equipped devices are measured and will be presented and discussed.

Multiple quantum coherence spectroscopy.

PubMed

Mathew, Nathan A; Yurs, Lena A; Block, Stephen B; Pakoulev, Andrei V; Kornau, Kathryn M; Wright, John C

2009-08-20

Multiple quantum coherences provide a powerful approach for studies of complex systems because increasing the number of quantum states in a quantum mechanical superposition state increases the selectivity of a spectroscopic measurement. We show that frequency domain multiple quantum coherence multidimensional spectroscopy can create these superposition states using different frequency excitation pulses. The superposition state is created using two excitation frequencies to excite the symmetric and asymmetric stretch modes in a rhodium dicarbonyl chelate and the dynamic Stark effect to climb the vibrational ladders involving different overtone and combination band states. A monochromator resolves the free induction decay of different coherences comprising the superposition state. The three spectral dimensions provide the selectivity required to observe 19 different spectral features associated with fully coherent nonlinear processes involving up to 11 interactions with the excitation fields. The different features act as spectroscopic probes of the diagonal and off-diagonal parts of the molecular potential energy hypersurface. This approach can be considered as a coherent pump-probe spectroscopy where the pump is a series of excitation pulses that prepares a multiple quantum coherence and the probe is another series of pulses that creates the output coherence.

Sagnac interferometry with coherent vortex superposition states in exciton-polariton condensates

NASA Astrophysics Data System (ADS)

Moxley, Frederick Ira; Dowling, Jonathan P.; Dai, Weizhong; Byrnes, Tim

2016-05-01

We investigate prospects of using counter-rotating vortex superposition states in nonequilibrium exciton-polariton Bose-Einstein condensates for the purposes of Sagnac interferometry. We first investigate the stability of vortex-antivortex superposition states, and show that they survive at steady state in a variety of configurations. Counter-rotating vortex superpositions are of potential interest to gyroscope and seismometer applications for detecting rotations. Methods of improving the sensitivity are investigated by targeting high momentum states via metastable condensation, and the application of periodic lattices. The sensitivity of the polariton gyroscope is compared to its optical and atomic counterparts. Due to the large interferometer areas in optical systems and small de Broglie wavelengths for atomic BECs, the sensitivity per detected photon is found to be considerably less for the polariton gyroscope than with competing methods. However, polariton gyroscopes have an advantage over atomic BECs in a high signal-to-noise ratio, and have other practical advantages such as room-temperature operation, area independence, and robust design. We estimate that the final sensitivities including signal-to-noise aspects are competitive with existing methods.

Healing assessment of tile sets for error tolerance in DNA self-assembly.

PubMed

Hashempour, M; Mashreghian Arani, Z; Lombardi, F

2008-12-01

An assessment of the effectiveness of healing for error tolerance in DNA self-assembly tile sets for algorithmic/nano-manufacturing applications is presented. Initially, the conditions for correct binding of a tile to an existing aggregate are analysed using a Markovian approach; based on this analysis, it is proved that correct aggregation (as identified with a so-called ideal tile set) is not always met for the existing tile sets for nano-manufacturing. A metric for assessing tile sets for healing by utilising punctures is proposed. Tile sets are investigated and assessed with respect to features such as error (mismatched tile) movement, punctured area and bond types. Subsequently, it is shown that the proposed metric can comprehensively assess the healing effectiveness of a puncture type for a tile set and its capability to attain error tolerance for the desired pattern. Extensive simulation results are provided.

A space-based climatology of diurnal MLT tidal winds, temperatures and densities from UARS wind measurements

NASA Astrophysics Data System (ADS)

Svoboda, Aaron A.; Forbes, Jeffrey M.; Miyahara, Saburo

2005-11-01

A self-consistent global tidal climatology, useful for comparing and interpreting radar observations from different locations around the globe, is created from space-based Upper Atmosphere Research Satellite (UARS) horizontal wind measurements. The climatology created includes tidal structures for horizontal winds, temperature and relative density, and is constructed by fitting local (in latitude and height) UARS wind data at 95 km to a set of basis functions called Hough mode extensions (HMEs). These basis functions are numerically computed modifications to Hough modes and are globally self-consistent in wind, temperature, and density. We first demonstrate this self-consistency with a proxy data set from the Kyushu University General Circulation Model, and then use a linear weighted superposition of the HMEs obtained from monthly fits to the UARS data to extrapolate the global, multi-variable tidal structure. A brief explanation of the HMEs’ origin is provided as well as information about a public website that has been set up to make the full extrapolated data sets available.

A Corticothalamic Circuit Model for Sound Identification in Complex Scenes

PubMed Central

Otazu, Gonzalo H.; Leibold, Christian

2011-01-01

The identification of the sound sources present in the environment is essential for the survival of many animals. However, these sounds are not presented in isolation, as natural scenes consist of a superposition of sounds originating from multiple sources. The identification of a source under these circumstances is a complex computational problem that is readily solved by most animals. We present a model of the thalamocortical circuit that performs level-invariant recognition of auditory objects in complex auditory scenes. The circuit identifies the objects present from a large dictionary of possible elements and operates reliably for real sound signals with multiple concurrently active sources. The key model assumption is that the activities of some cortical neurons encode the difference between the observed signal and an internal estimate. Reanalysis of awake auditory cortex recordings revealed neurons with patterns of activity corresponding to such an error signal. PMID:21931668

Flight performance in night-flying sweat bees suffers at low light levels.

PubMed

Theobald, Jamie Carroll; Coates, Melissa M; Wcislo, William T; Warrant, Eric J

2007-11-01

The sweat bee Megalopta (Hymenoptera: Halictidae), unlike most bees, flies in extremely dim light. And although nocturnal insects are often equipped with superposition eyes, which greatly enhance light capture, Megalopta performs visually guided flight with apposition eyes. We examined how light limits Megalopta's flight behavior by measuring flight times and corresponding light levels and comparing them with flight trajectories upon return to the nest. We found the average time to land increased in dim light, an effect due not to slow approaches, but to circuitous approaches. Some landings, however, were quite fast even in the dark. To explain this, we examined the flight trajectories and found that in dim light, landings became increasingly error prone and erratic, consistent with repeated landing attempts. These data agree well with the premise that Megalopta uses visual summation, sacrificing acuity in order to see and fly at the very dimmest light intensities that its visual system allows.

Spatial correlation and irradiance statistics in a multiple-beam terrestrial free-space optical communication link.

PubMed

Anguita, Jaime A; Neifeld, Mark A; Vasic, Bane V

2007-09-10

By means of numerical simulations we analyze the statistical properties of the power fluctuations induced by the incoherent superposition of multiple transmitted laser beams in a terrestrial free-space optical communication link. The measured signals arising from different transmitted optical beams are found to be statistically correlated. This channel correlation increases with receiver aperture and propagation distance. We find a simple scaling rule for the spatial correlation coefficient in terms of the propagation distance and we are able to predict the scintillation reduction in previously reported experiments with good accuracy. We propose an approximation to the probability density function of the received power of a spatially correlated multiple-beam system in terms of the parameters of the single-channel gamma-gamma function. A bit-error-rate evaluation is also presented to demonstrate the improvement of a multibeam system over its single-beam counterpart.

Research on LLCL Filtering Grid - Connected inverter under the Control of PFI

NASA Astrophysics Data System (ADS)

Li, Ren-qing; Zong, Ke-yong; Wang, Yan-ping; Li, Yang; Zhang, Jing

2018-03-01

This passage puts forward a kind of LLCL inverter which is based on the proportional feedback integral(PFI) control so as so satisfy the request of the grid-current outputed by the renewable energy generation system. The passage builds the topological graph of grid-connected inverter and makes an analysis of principle of linear superposition aims to reveal the essence of the problem of steady-state error that exists in proportional integral control. We use LLCL filter and the method of passive damping to solve the problem of resonant peak. We make simulation of the grid system with the software named MATLAB/Simulink. The result shows that the grid current enters steady state quickly and in the same time, which has the identical phase and frequency of grid-voltage. The harmonic content in grid current satisfies the request of grid standard.

Active impulsive noise control using maximum correntropy with adaptive kernel size

NASA Astrophysics Data System (ADS)

Lu, Lu; Zhao, Haiquan

2017-03-01

The active noise control (ANC) based on the principle of superposition is an attractive method to attenuate the noise signals. However, the impulsive noise in the ANC systems will degrade the performance of the controller. In this paper, a filtered-x recursive maximum correntropy (FxRMC) algorithm is proposed based on the maximum correntropy criterion (MCC) to reduce the effect of outliers. The proposed FxRMC algorithm does not requires any priori information of the noise characteristics and outperforms the filtered-x least mean square (FxLMS) algorithm for impulsive noise. Meanwhile, in order to adjust the kernel size of FxRMC algorithm online, a recursive approach is proposed through taking into account the past estimates of error signals over a sliding window. Simulation and experimental results in the context of active impulsive noise control demonstrate that the proposed algorithms achieve much better performance than the existing algorithms in various noise environments.

Uncertain behaviours of integrated circuits improve computational performance.

PubMed

Yoshimura, Chihiro; Yamaoka, Masanao; Hayashi, Masato; Okuyama, Takuya; Aoki, Hidetaka; Kawarabayashi, Ken-ichi; Mizuno, Hiroyuki

2015-11-20

Improvements to the performance of conventional computers have mainly been achieved through semiconductor scaling; however, scaling is reaching its limitations. Natural phenomena, such as quantum superposition and stochastic resonance, have been introduced into new computing paradigms to improve performance beyond these limitations. Here, we explain that the uncertain behaviours of devices due to semiconductor scaling can improve the performance of computers. We prototyped an integrated circuit by performing a ground-state search of the Ising model. The bit errors of memory cell devices holding the current state of search occur probabilistically by inserting fluctuations into dynamic device characteristics, which will be actualised in the future to the chip. As a result, we observed more improvements in solution accuracy than that without fluctuations. Although the uncertain behaviours of devices had been intended to be eliminated in conventional devices, we demonstrate that uncertain behaviours has become the key to improving computational performance.

Performance analysis of OOK-based FSO systems in Gamma-Gamma turbulence with imprecise channel models

NASA Astrophysics Data System (ADS)

Feng, Jianfeng; Zhao, Xiaohui

2017-11-01

For an FSO communication system with imprecise channel model, we investigate its system performance based on outage probability, average BEP and ergodic capacity. The exact FSO links are modeled as Gamma-Gamma fading channel in consideration of both atmospheric turbulence and pointing errors, and the imprecise channel model is treated as the superposition of exact channel gain and a Gaussian random variable. After we derive the PDF, CDF and nth moment of the imprecise channel gain, and based on these statistics the expressions for the outage probability, the average BEP and the ergodic capacity in terms of the Meijer's G functions are obtained. Both numerical and analytical results are presented. The simulation results show that the communication performance deteriorates in the imprecise channel model, and approaches to the exact performance curves as the channel model becomes accurate.

Toward quantum superposition of living organisms

NASA Astrophysics Data System (ADS)

Romero-Isart, Oriol; Juan, Mathieu L.; Quidant, Romain; Cirac, J. Ignacio

2010-03-01

The most striking feature of quantum mechanics is the existence of superposition states, where an object appears to be in different situations at the same time. The existence of such states has been previously tested with small objects, such as atoms, ions, electrons and photons (Zoller et al 2005 Eur. Phys. J. D 36 203-28), and even with molecules (Arndt et al 1999 Nature 401 680-2). More recently, it has been shown that it is possible to create superpositions of collections of photons (Deléglise et al 2008 Nature 455 510-14), atoms (Hammerer et al 2008 arXiv:0807.3358) or Cooper pairs (Friedman et al 2000 Nature 406 43-6). Very recent progress in optomechanical systems may soon allow us to create superpositions of even larger objects, such as micro-sized mirrors or cantilevers (Marshall et al 2003 Phys. Rev. Lett. 91 130401; Kippenberg and Vahala 2008 Science 321 1172-6 Marquardt and Girvin 2009 Physics 2 40; Favero and Karrai 2009 Nature Photon. 3 201-5), and thus to test quantum mechanical phenomena at larger scales. Here we propose a method to cool down and create quantum superpositions of the motion of sub-wavelength, arbitrarily shaped dielectric objects trapped inside a high-finesse cavity at a very low pressure. Our method is ideally suited for the smallest living organisms, such as viruses, which survive under low-vacuum pressures (Rothschild and Mancinelli 2001 Nature 406 1092-101) and optically behave as dielectric objects (Ashkin and Dziedzic 1987 Science 235 1517-20). This opens up the possibility of testing the quantum nature of living organisms by creating quantum superposition states in very much the same spirit as the original Schrödinger's cat 'gedanken' paradigm (Schrödinger 1935 Naturwissenschaften 23 807-12, 823-8, 844-9). We anticipate that our paper will be a starting point for experimentally addressing fundamental questions, such as the role of life and consciousness in quantum mechanics.

SU-E-J-87: Building Deformation Error Histogram and Quality Assurance of Deformable Image Registration.

PubMed

Park, S B; Kim, H; Yao, M; Ellis, R; Machtay, M; Sohn, J W

2012-06-01

To quantify the systematic error of a Deformable Image Registration (DIR) system and establish Quality Assurance (QA) procedure. To address the shortfall of landmark approach which it is only available at the significant visible feature points, we adapted a Deformation Vector Map (DVM) comparison approach. We used two CT image sets (R and T image sets) taken for the same patient at different time and generated a DVM, which includes the DIR systematic error. The DVM was calculated using fine-tuned B-Spline DIR and L-BFGS optimizer. By utilizing this DVM we generated R' image set to eliminate the systematic error in DVM,. Thus, we have truth data set, R' and T image sets, and the truth DVM. To test a DIR system, we use R' and T image sets to a DIR system. We compare the test DVM to the truth DVM. If there is no systematic error, they should be identical. We built Deformation Error Histogram (DEH) for quantitative analysis. The test registration was performed with an in-house B-Spline DIR system using a stochastic gradient descent optimizer. Our example data set was generated with a head and neck patient case. We also tested CT to CBCT deformable registration. We found skin regions which interface with the air has relatively larger errors. Also mobile joints such as shoulders had larger errors. Average error for ROIs were as follows; CTV: 0.4mm, Brain stem: 1.4mm, Shoulders: 1.6mm, and Normal tissues: 0.7mm. We succeeded to build DEH approach to quantify the DVM uncertainty. Our data sets are available for testing other systems in our web page. Utilizing DEH, users can decide how much systematic error they would accept. DEH and our data can be a tool for an AAPM task group to compose a DIR system QA guideline. This project is partially supported by the Agency for Healthcare Research and Quality (AHRQ) grant 1R18HS017424-01A2. © 2012 American Association of Physicists in Medicine.

Using Audit Information to Adjust Parameter Estimates for Data Errors in Clinical Trials

PubMed Central

Shepherd, Bryan E.; Shaw, Pamela A.; Dodd, Lori E.

2013-01-01

Background Audits are often performed to assess the quality of clinical trial data, but beyond detecting fraud or sloppiness, the audit data is generally ignored. In earlier work using data from a non-randomized study, Shepherd and Yu (2011) developed statistical methods to incorporate audit results into study estimates, and demonstrated that audit data could be used to eliminate bias. Purpose In this manuscript we examine the usefulness of audit-based error-correction methods in clinical trial settings where a continuous outcome is of primary interest. Methods We demonstrate the bias of multiple linear regression estimates in general settings with an outcome that may have errors and a set of covariates for which some may have errors and others, including treatment assignment, are recorded correctly for all subjects. We study this bias under different assumptions including independence between treatment assignment, covariates, and data errors (conceivable in a double-blinded randomized trial) and independence between treatment assignment and covariates but not data errors (possible in an unblinded randomized trial). We review moment-based estimators to incorporate the audit data and propose new multiple imputation estimators. The performance of estimators is studied in simulations. Results When treatment is randomized and unrelated to data errors, estimates of the treatment effect using the original error-prone data (i.e., ignoring the audit results) are unbiased. In this setting, both moment and multiple imputation estimators incorporating audit data are more variable than standard analyses using the original data. In contrast, in settings where treatment is randomized but correlated with data errors and in settings where treatment is not randomized, standard treatment effect estimates will be biased. And in all settings, parameter estimates for the original, error-prone covariates will be biased. Treatment and covariate effect estimates can be corrected by incorporating audit data using either the multiple imputation or moment-based approaches. Bias, precision, and coverage of confidence intervals improve as the audit size increases. Limitations The extent of bias and the performance of methods depend on the extent and nature of the error as well as the size of the audit. This work only considers methods for the linear model. Settings much different than those considered here need further study. Conclusions In randomized trials with continuous outcomes and treatment assignment independent of data errors, standard analyses of treatment effects will be unbiased and are recommended. However, if treatment assignment is correlated with data errors or other covariates, naive analyses may be biased. In these settings, and when covariate effects are of interest, approaches for incorporating audit results should be considered. PMID:22848072

Decorrelation of the true and estimated classifier errors in high-dimensional settings.

PubMed

Hanczar, Blaise; Hua, Jianping; Dougherty, Edward R

2007-01-01

The aim of many microarray experiments is to build discriminatory diagnosis and prognosis models. Given the huge number of features and the small number of examples, model validity which refers to the precision of error estimation is a critical issue. Previous studies have addressed this issue via the deviation distribution (estimated error minus true error), in particular, the deterioration of cross-validation precision in high-dimensional settings where feature selection is used to mitigate the peaking phenomenon (overfitting). Because classifier design is based upon random samples, both the true and estimated errors are sample-dependent random variables, and one would expect a loss of precision if the estimated and true errors are not well correlated, so that natural questions arise as to the degree of correlation and the manner in which lack of correlation impacts error estimation. We demonstrate the effect of correlation on error precision via a decomposition of the variance of the deviation distribution, observe that the correlation is often severely decreased in high-dimensional settings, and show that the effect of high dimensionality on error estimation tends to result more from its decorrelating effects than from its impact on the variance of the estimated error. We consider the correlation between the true and estimated errors under different experimental conditions using both synthetic and real data, several feature-selection methods, different classification rules, and three error estimators commonly used (leave-one-out cross-validation, k-fold cross-validation, and .632 bootstrap). Moreover, three scenarios are considered: (1) feature selection, (2) known-feature set, and (3) all features. Only the first is of practical interest; however, the other two are needed for comparison purposes. We will observe that the true and estimated errors tend to be much more correlated in the case of a known feature set than with either feature selection or using all features, with the better correlation between the latter two showing no general trend, but differing for different models.

Universal Local Symmetries and Nonsuperposition in Classical Mechanics

NASA Astrophysics Data System (ADS)

Gozzi, Ennio; Pagani, Carlo

2010-10-01

In the Hilbert space formulation of classical mechanics, pioneered by Koopman and von Neumann, there are potentially more observables than in the standard approach to classical mechanics. In this Letter, we show that actually many of those extra observables are not invariant under a set of universal local symmetries which appear once the Koopman and von Neumann formulation is extended to include the evolution of differential forms. Because of their noninvariance, those extra observables have to be removed. This removal makes the superposition of states in the Koopman and von Neumann formulation, and as a consequence also in classical mechanics, impossible.

The Dirac equation in Schwarzschild black hole coupled to a stationary electromagnetic field

NASA Astrophysics Data System (ADS)

Al-Badawi, A.; Owaidat, M. Q.

2017-08-01

We study the Dirac equation in a spacetime that represents the nonlinear superposition of the Schwarzschild solution to an external, stationary electromagnetic field. The set of equations representing the uncharged Dirac particle in the Newman-Penrose formalism is decoupled into a radial and an angular parts. We obtain exact analytical solutions of the angular equations. We manage to obtain the radial wave equations with effective potentials. Finally, we study the potentials by plotting them as a function of radial distance and examine the effect of the twisting parameter and the frequencies on the potentials.

Micro and Macro Mechanics of Fracture in Ceramics.

DTIC Science & Technology

1982-10-30

XrP /Kc)21 (2.2) The validity of Eq. (2.2) has been tested with Vickers indentation in a wide range of ceramic materials (Anstis et al. 1981). J6...basis that the replacement of Kr in Eq. (2.1) with any function of the form Kr - XrP /cn (n > 0) yields a set of equations of the same form as (2.2) to...superposition of two components, one due to the residual stress (Eqn. 8) and the other due to the applied load (Eqn. 2) -272- K XrP /C 3/2 + G(7SIc)1/2

Errors in imaging patients in the emergency setting

PubMed Central

Reginelli, Alfonso; Lo Re, Giuseppe; Midiri, Federico; Muzj, Carlo; Romano, Luigia; Brunese, Luca

2016-01-01

Emergency and trauma care produces a “perfect storm” for radiological errors: uncooperative patients, inadequate histories, time-critical decisions, concurrent tasks and often junior personnel working after hours in busy emergency departments. The main cause of diagnostic errors in the emergency department is the failure to correctly interpret radiographs, and the majority of diagnoses missed on radiographs are fractures. Missed diagnoses potentially have important consequences for patients, clinicians and radiologists. Radiologists play a pivotal role in the diagnostic assessment of polytrauma patients and of patients with non-traumatic craniothoracoabdominal emergencies, and key elements to reduce errors in the emergency setting are knowledge, experience and the correct application of imaging protocols. This article aims to highlight the definition and classification of errors in radiology, the causes of errors in emergency radiology and the spectrum of diagnostic errors in radiography, ultrasonography and CT in the emergency setting. PMID:26838955

Errors in imaging patients in the emergency setting.

PubMed

Pinto, Antonio; Reginelli, Alfonso; Pinto, Fabio; Lo Re, Giuseppe; Midiri, Federico; Muzj, Carlo; Romano, Luigia; Brunese, Luca

2016-01-01

Emergency and trauma care produces a "perfect storm" for radiological errors: uncooperative patients, inadequate histories, time-critical decisions, concurrent tasks and often junior personnel working after hours in busy emergency departments. The main cause of diagnostic errors in the emergency department is the failure to correctly interpret radiographs, and the majority of diagnoses missed on radiographs are fractures. Missed diagnoses potentially have important consequences for patients, clinicians and radiologists. Radiologists play a pivotal role in the diagnostic assessment of polytrauma patients and of patients with non-traumatic craniothoracoabdominal emergencies, and key elements to reduce errors in the emergency setting are knowledge, experience and the correct application of imaging protocols. This article aims to highlight the definition and classification of errors in radiology, the causes of errors in emergency radiology and the spectrum of diagnostic errors in radiography, ultrasonography and CT in the emergency setting.

Anisotropic scattering of discrete particle arrays.

PubMed

Paul, Joseph S; Fu, Wai Chong; Dokos, Socrates; Box, Michael

2010-05-01

Far-field intensities of light scattered from a linear centro-symmetric array illuminated by a plane wave of incident light are estimated at a series of detector angles. The intensities are computed from the superposition of E-fields scattered by the individual array elements. An average scattering phase function is used to model the scattered fields of individual array elements. The nature of scattering from the array is investigated using an image (theta-phi plot) of the far-field intensities computed at a series of locations obtained by rotating the detector angle from 0 degrees to 360 degrees, corresponding to each angle of incidence in the interval [0 degrees 360 degrees]. The diffraction patterns observed from the theta-Phi plot are compared with those for isotropic scattering. In the absence of prior information on the array geometry, the intensities corresponding to theta-Phi pairs satisfying the Bragg condition are used to estimate the phase function. An algorithmic procedure is presented for this purpose and tested using synthetic data. The relative error between estimated and theoretical values of the phase function is shown to be determined by the mean spacing factor, the number of elements, and the far-field distance. An empirical relationship is presented to calculate the optimal far-field distance for a given specification of the percentage error.

Error decomposition and estimation of inherent optical properties.

PubMed

Salama, Mhd Suhyb; Stein, Alfred

2009-09-10

We describe a methodology to quantify and separate the errors of inherent optical properties (IOPs) derived from ocean-color model inversion. Their total error is decomposed into three different sources, namely, model approximations and inversion, sensor noise, and atmospheric correction. Prior information on plausible ranges of observation, sensor noise, and inversion goodness-of-fit are employed to derive the posterior probability distribution of the IOPs. The relative contribution of each error component to the total error budget of the IOPs, all being of stochastic nature, is then quantified. The method is validated with the International Ocean Colour Coordinating Group (IOCCG) data set and the NASA bio-Optical Marine Algorithm Data set (NOMAD). The derived errors are close to the known values with correlation coefficients of 60-90% and 67-90% for IOCCG and NOMAD data sets, respectively. Model-induced errors inherent to the derived IOPs are between 10% and 57% of the total error, whereas atmospheric-induced errors are in general above 43% and up to 90% for both data sets. The proposed method is applied to synthesized and in situ measured populations of IOPs. The mean relative errors of the derived values are between 2% and 20%. A specific error table to the Medium Resolution Imaging Spectrometer (MERIS) sensor is constructed. It serves as a benchmark to evaluate the performance of the atmospheric correction method and to compute atmospheric-induced errors. Our method has a better performance and is more appropriate to estimate actual errors of ocean-color derived products than the previously suggested methods. Moreover, it is generic and can be applied to quantify the error of any derived biogeophysical parameter regardless of the used derivation.

The principle of superposition in human prehension

PubMed Central

Zatsiorsky, Vladimir M.; Latash, Mark L.; Gao, Fan; Shim, Jae Kun

2010-01-01

SUMMARY The experimental evidence supports the validity of the principle of superposition for multi-finger prehension in humans. Forces and moments of individual digits are defined by two independent commands: “Grasp the object stronger/weaker to prevent slipping” and “Maintain the rotational equilibrium of the object”. The effects of the two commands are summed up. PMID:20186284

Are Cloned Quantum States Macroscopic?

NASA Astrophysics Data System (ADS)

Fröwis, F.; Dür, W.

2012-10-01

We study quantum states produced by optimal phase covariant quantum cloners. We argue that cloned quantum superpositions are not macroscopic superpositions in the spirit of Schrödinger’s cat, despite their large particle number. This is indicated by calculating several measures for macroscopic superpositions from the literature, as well as by investigating the distinguishability of the two superposed cloned states. The latter rapidly diminishes when considering imperfect detectors or noisy states and does not increase with the system size. In contrast, we find that cloned quantum states themselves are macroscopic, in the sense of both proposed measures and their usefulness in quantum metrology with an optimal scaling in system size. We investigate the applicability of cloned states for parameter estimation in the presence of different kinds of noise.

Superposition and detection of two helical beams for optical orbital angular momentum communication

NASA Astrophysics Data System (ADS)

Liu, Yi-Dong; Gao, Chunqing; Gao, Mingwei; Qi, Xiaoqing; Weber, Horst

2008-07-01

A loop-like system with a Dove prism is used to generate a collinear superposition of two helical beams with different azimuthal quantum numbers in this manuscript. After the generation of the helical beams distributed on the circle centered at the optical axis by using a binary amplitude grating, the diffractive field is separated into two polarized ones with the same distribution. Rotated by the Dove prism in the loop-like system in counter directions and combined together, the two fields will generate the collinear superposition of two helical beams in certain direction. The experiment shows consistency with the theoretical analysis. This method has potential applications in optical communication by using orbital angular momentum of laser beams (optical vortices).

Optical information encryption based on incoherent superposition with the help of the QR code

NASA Astrophysics Data System (ADS)

Qin, Yi; Gong, Qiong

2014-01-01

In this paper, a novel optical information encryption approach is proposed with the help of QR code. This method is based on the concept of incoherent superposition which we introduce for the first time. The information to be encrypted is first transformed into the corresponding QR code, and thereafter the QR code is further encrypted into two phase only masks analytically by use of the intensity superposition of two diffraction wave fields. The proposed method has several advantages over the previous interference-based method, such as a higher security level, a better robustness against noise attack, a more relaxed work condition, and so on. Numerical simulation results and actual smartphone collected results are shown to validate our proposal.

Solving Modal Equations of Motion with Initial Conditions Using MSC/NASTRAN DMAP. Part 2; Coupled Versus Uncoupled Integration

NASA Technical Reports Server (NTRS)

Barnett, Alan R.; Ibrahim, Omar M.; Abdallah, Ayman A.; Sullivan, Timothy L.

1993-01-01

By utilizing MSC/NASTRAN DMAP (Direct Matrix Abstraction Program) in an existing NASA Lewis Research Center coupled loads methodology, solving modal equations of motion with initial conditions is possible using either coupled (Newmark-Beta) or uncoupled (exact mode superposition) integration available within module TRD1. Both the coupled and newly developed exact mode superposition methods have been used to perform transient analyses of various space systems. However, experience has shown that in most cases, significant time savings are realized when the equations of motion are integrated using the uncoupled solver instead of the coupled solver. Through the results of a real-world engineering analysis, advantages of using the exact mode superposition methodology are illustrated.

Near-field interferometry of a free-falling nanoparticle from a point-like source

NASA Astrophysics Data System (ADS)

Bateman, James; Nimmrichter, Stefan; Hornberger, Klaus; Ulbricht, Hendrik

2014-09-01

Matter-wave interferometry performed with massive objects elucidates their wave nature and thus tests the quantum superposition principle at large scales. Whereas standard quantum theory places no limit on particle size, alternative, yet untested theories—conceived to explain the apparent quantum to classical transition—forbid macroscopic superpositions. Here we propose an interferometer with a levitated, optically cooled and then free-falling silicon nanoparticle in the mass range of one million atomic mass units, delocalized over >150 nm. The scheme employs the near-field Talbot effect with a single standing-wave laser pulse as a phase grating. Our analysis, which accounts for all relevant sources of decoherence, indicates that this is a viable route towards macroscopic high-mass superpositions using available technology.

Slowing Quantum Decoherence by Squeezing in Phase Space

NASA Astrophysics Data System (ADS)

Le Jeannic, H.; Cavaillès, A.; Huang, K.; Filip, R.; Laurat, J.

2018-02-01

Non-Gaussian states, and specifically the paradigmatic cat state, are well known to be very sensitive to losses. When propagating through damping channels, these states quickly lose their nonclassical features and the associated negative oscillations of their Wigner function. However, by squeezing the superposition states, the decoherence process can be qualitatively changed and substantially slowed down. Here, as a first example, we experimentally observe the reduced decoherence of squeezed optical coherent-state superpositions through a lossy channel. To quantify the robustness of states, we introduce a combination of a decaying value and a rate of decay of the Wigner function negativity. This work, which uses squeezing as an ancillary Gaussian resource, opens new possibilities to protect and manipulate quantum superpositions in phase space.

Decreasing scoring errors on Wechsler Scale Vocabulary, Comprehension, and Similarities subtests: a preliminary study.

PubMed

Linger, Michele L; Ray, Glen E; Zachar, Peter; Underhill, Andrea T; LoBello, Steven G

2007-10-01

Studies of graduate students learning to administer the Wechsler scales have generally shown that training is not associated with the development of scoring proficiency. Many studies report on the reduction of aggregated administration and scoring errors, a strategy that does not highlight the reduction of errors on subtests identified as most prone to error. This study evaluated the development of scoring proficiency specifically on the Wechsler (WISC-IV and WAIS-III) Vocabulary, Comprehension, and Similarities subtests during training by comparing a set of 'early test administrations' to 'later test administrations.' Twelve graduate students enrolled in an intelligence-testing course participated in the study. Scoring errors (e.g., incorrect point assignment) were evaluated on the students' actual practice administration test protocols. Errors on all three subtests declined significantly when scoring errors on 'early' sets of Wechsler scales were compared to those made on 'later' sets. However, correcting these subtest scoring errors did not cause significant changes in subtest scaled scores. Implications for clinical instruction and future research are discussed.

Is Single-Port Laparoscopy More Precise and Faster with the Robot?

PubMed

Fransen, Sofie A F; van den Bos, Jacqueline; Stassen, Laurents P S; Bouvy, Nicole D

2016-11-01

Single-port laparoscopy is a step forward toward nearly scar less surgery. Concern has been raised that single-incision laparoscopic surgery (SILS) is technically more challenging because of the lack of triangulation and the clashing of instruments. Robotic single-incision laparoscopic surgery (RSILS) in chopstick setting might overcome these problems. This study evaluated the outcome in time and errors of two tasks of the Fundamentals of Laparoscopic Surgery on a dry platform, in two settings: SILS versus RSILS. Nine experienced laparoscopic surgeons performed two tasks: peg transfer and a suturing task, on a standard box trainer. All participants practiced each task three times in both settings: SILS and a RSILS setting. The assessment scores (time and errors) were recorded. For the first task of peg transfer, RSILS was significantly better in time (124 versus 230 seconds, P = .0004) and errors (0.80 errors versus 2.60 errors, P = .024) at the first run, compared to the SILS setting. At the third and final run, RSILS still proved to be significantly better in errors (0.10 errors versus 0.80 errors, P = .025) compared to the SILS group. RSILS was faster in the third run, but not significant (116 versus 157 seconds, P = .08). For the second task, a suturing task, only 3 participants of the SILS group were able to perform this task within the set time frame of 600 seconds. There was no significant difference in time in the three runs between SILS and RSILS for the 3 participants that fulfilled both tasks within the 600 seconds. This study shows that robotic single-port surgery seems easier, faster, and more precise to perform basis tasks of the Fundamentals of laparoscopic surgery. For the more complex task of suturing, only the single-port robotic setting enabled all participants to fulfill this task, within the set time frame.

Accurate Structural Correlations from Maximum Likelihood Superpositions

PubMed Central

Theobald, Douglas L; Wuttke, Deborah S

2008-01-01

The cores of globular proteins are densely packed, resulting in complicated networks of structural interactions. These interactions in turn give rise to dynamic structural correlations over a wide range of time scales. Accurate analysis of these complex correlations is crucial for understanding biomolecular mechanisms and for relating structure to function. Here we report a highly accurate technique for inferring the major modes of structural correlation in macromolecules using likelihood-based statistical analysis of sets of structures. This method is generally applicable to any ensemble of related molecules, including families of nuclear magnetic resonance (NMR) models, different crystal forms of a protein, and structural alignments of homologous proteins, as well as molecular dynamics trajectories. Dominant modes of structural correlation are determined using principal components analysis (PCA) of the maximum likelihood estimate of the correlation matrix. The correlations we identify are inherently independent of the statistical uncertainty and dynamic heterogeneity associated with the structural coordinates. We additionally present an easily interpretable method (“PCA plots”) for displaying these positional correlations by color-coding them onto a macromolecular structure. Maximum likelihood PCA of structural superpositions, and the structural PCA plots that illustrate the results, will facilitate the accurate determination of dynamic structural correlations analyzed in diverse fields of structural biology. PMID:18282091

Quantum reinforcement learning.

PubMed

Dong, Daoyi; Chen, Chunlin; Li, Hanxiong; Tarn, Tzyh-Jong

2008-10-01

The key approaches for machine learning, particularly learning in unknown probabilistic environments, are new representations and computation mechanisms. In this paper, a novel quantum reinforcement learning (QRL) method is proposed by combining quantum theory and reinforcement learning (RL). Inspired by the state superposition principle and quantum parallelism, a framework of a value-updating algorithm is introduced. The state (action) in traditional RL is identified as the eigen state (eigen action) in QRL. The state (action) set can be represented with a quantum superposition state, and the eigen state (eigen action) can be obtained by randomly observing the simulated quantum state according to the collapse postulate of quantum measurement. The probability of the eigen action is determined by the probability amplitude, which is updated in parallel according to rewards. Some related characteristics of QRL such as convergence, optimality, and balancing between exploration and exploitation are also analyzed, which shows that this approach makes a good tradeoff between exploration and exploitation using the probability amplitude and can speedup learning through the quantum parallelism. To evaluate the performance and practicability of QRL, several simulated experiments are given, and the results demonstrate the effectiveness and superiority of the QRL algorithm for some complex problems. This paper is also an effective exploration on the application of quantum computation to artificial intelligence.

An investigation of noise produced by unsteady gas flow through silencer elements

NASA Astrophysics Data System (ADS)

Mawhinney, Graeme Hugh

This thesis presents an investigation of the noise produced by unsteady gas flow through silencer elements. The central aim of the research project was to produce a tool for assistance in the design of the exhaust systems of diesel powered electrical generator sets, with the modelling techniques developed having a much wider application in reciprocating internal combustion engine exhaust systems. An automotive cylinder head was incorporated in a purpose built test rig to supply exhaust pulses, typical of those found in the exhaust system of four stroke diesel engines, to various experimental exhaust systems. Exhaust silencer elements evaluated included expansion, re- entrant, concentric tube resonator and absorptive elements. Measurements taken on the test rig included, unsteady superposition pressure in the exhaust ducting, cyclically averaged mass flow rate through the system and exhaust noise levels radiated into a semi-anechoic measurement chamber. The entire test rig was modelled using the 1D finite volume method developed previously developed at Queen's University Belfast. Various boundary conditions, developed over the years, were used to model the various silencer elements being evaluated. The 1D gas dynamic simulation thus estimated the mass flux history at the open end of the exhaust system. The mass flux history was then broken into its harmonic components and an acoustic radiation model was developed to model the sound pressure level produced by an acoustic monopole over a reflecting plane. The accuracy of the simulation technique was evaluated by correlation of measured and simulated superposition pressure and noise data. In general correlation of superposition pressure was excellent for all of the silencer elements tested. Predicted sound pressure level radiated from the open end of the exhaust tailpipe was seen to be accurate in the 100 Hz to 1 kHz frequency range for all of the silencer elements tested.

Synthetic Elucidation of Design Principles for Molecular Qubits

NASA Astrophysics Data System (ADS)

Graham, Michael James

Quantum information processing (QIP) is an emerging computational paradigm with the potential to enable a vast increase in computational power, fundamentally transforming fields from structural biology to finance. QIP employs qubits, or quantum bits, as its fundamental units of information, which can exist in not just the classical states of 0 or 1, but in a superposition of the two. In order to successfully perform QIP, this superposition state must be sufficiently long-lived. One promising paradigm for the implementation of QIP involves employing unpaired electrons in coordination complexes as qubits. This architecture is highly tunable and scalable, however coordination complexes frequently suffer from short superposition lifetimes, or T2. In order to capitalize on the promise of molecular qubits, it is necessary to develop a set of design principles that allow the rational synthesis of complexes with sufficiently long values of T2. In this dissertation, I report efforts to use the synthesis of series of complexes to elucidate design principles for molecular qubits. Chapter 1 details previous work by our group and others in the field. Chapter 2 details the first efforts of our group to determine the impact of varying spin and spin-orbit coupling on T2. Chapter 3 examines the effect of removing nuclear spins on coherence time, and reports a series of vanadyl bis(dithiolene) complexes which exhibit extremely long coherence lifetimes, in excess of the 100 mus threshold for qubit viability. Chapters 4 and 5 form two complimentary halves of a study to determine the exact relationship between electronic spin-nuclear spin distance and the effect of the nuclear spins on T2. Finally, chapter 6 suggests next directions for the field as a whole, including the potential for work in this field to impact the development of other technologies as diverse as quantum sensors and magnetic resonance imaging contrast agents.

Preparation of Vibrationally Excited H2 in a Coherent Superposition of M-States Using Stark Induced Adiabatic Raman Passage (SARP)

NASA Astrophysics Data System (ADS)

Mukherjee, Nandini; Dong, Wenrui; Perreault, William; Zare, Richard

2017-04-01

We prepare a large ensemble of rovibrationally excited (v = 1, J = 2) H2 molecules in a coherent superposition of M-states using Stark-induced adiabatic Raman passage (SARP) with linearly polarized single mode pump (532 nm) and Stokes (699 nm) laser pulses of duration 6 ns and 4 ns. A biaxial superposition state, | ψ〉 = 1/ √2 [ | v = 1, J = 2, M = -2〉- | v = 1, J = 2, M = + 2〉], is prepared using SARP with a sequence of a pump laser pulse partially overlapping with a cross polarized Stokes laser pulse co-propagating along the quantization z-axis. The degree of phase coherence is measured by recording interference fringes in the ion signal produced using the O(2) line of 2 +1 resonance enhanced multiphoton ionization (REMPI) from the rovibrationally excited (v = 1, J = 2) level as a function of REMPI laser polarization angle. The ion signal is measured using a time-of-flight mass spectrometer. Nearly 60% population transfer from H2 (v = 0, J = 0) ground state to the superposition state in H2 (v = 1, J = 2) is measured from the depletion of Q(0) REMPI signal of the (v = 0, J = 0) ground state. The M-state superposition behaves much like a multi-slit interferometer where the number of slits, i.e. the number of M-states, and their separations, i.e. the relative phase, can be varied experimentally. This work has been supported by the U.S. Army Research Office.

Ab Initio and Analytic Intermolecular Potentials for Ar–CH3OH

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tasic, Uros; Alexeev, Yuri; Vayner, Grigoriy

2006-09-20

Ab initio calculations at the CCSD(T)/aug-cc-pVTZ level of theory were used to characterize the Ar–CH₃y6tOH intermolecular potential energy surface (PES). Potential energy curves were calculated for four different Ar + CH₃OH orientations and used to derive an analytic function for the intermolecular PES. A sum of Ar–C, Ar–O, Ar–H(C), and Ar–H(O) two-body potentials gives an excellent fit to these potential energy curves up to 100 kcal mol¯¹, and adding an additional r¯¹n term to the Buckingham two-body potential results in only a minor improvement in the fit. Three Ar–CH₃OH van der Waals minima were found from the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ calculations. Themore » structure of the global minimum is in overall good agreement with experiment (X.-C. Tan, L. Sun and R. L. Kuczkowski, J. Mol. Spectrosc., 1995, 171, 248). It is T-shaped with the hydroxyl H-atom syn with respect to Ar. Extrapolated to the complete basis set (CBS) limit, the global minimum has a well depth of 0.72 kcal mol¯¹ with basis set superposition error (BSSE) correction. The aug-cc-pVTZ basis set gives a well depth only 0.10 kcal mol¯¹ smaller than this value. The well depths of the other two minima are within 0.16 kcal mol¯¹ of the global minimum. The analytic Ar–CH₃OH intermolecular potential also identifies these three minima as the only van der Waals minima and the structures predicted by the analytic potential are similar to the ab initio structures. The analytic potential identifies the same global minimum and the predicted well depths for the minima are within 0.05 kcal mol¯1 of the ab initio values. Combining this Ar–CH₃OH intermolecular potential with a potential for a OH-terminated alkylthiolate self-assembled monolayer surface (i.e., HO-SAM) provides a potential to model Ar + HO-SAM collisions.« less

Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs.

PubMed

Liu, Kuan-Yu; Herbert, John M

2017-10-28

Papers I and II in this series [R. M. Richard et al., J. Chem. Phys. 141, 014108 (2014); K. U. Lao et al., ibid. 144, 164105 (2016)] have attempted to shed light on precision and accuracy issues affecting the many-body expansion (MBE), which only manifest in larger systems and thus have received scant attention in the literature. Many-body counterpoise (CP) corrections are shown to accelerate convergence of the MBE, which otherwise suffers from a mismatch between how basis-set superposition error affects subsystem versus supersystem calculations. In water clusters ranging in size up to (H 2 O) 37 , four-body terms prove necessary to achieve accurate results for both total interaction energies and relative isomer energies, but the sheer number of tetramers makes the use of cutoff schemes essential. To predict relative energies of (H 2 O) 20 isomers, two approximations based on a lower level of theory are introduced and an ONIOM-type procedure is found to be very well converged with respect to the appropriate MBE benchmark, namely, a CP-corrected supersystem calculation at the same level of theory. Results using an energy-based cutoff scheme suggest that if reasonable approximations to the subsystem energies are available (based on classical multipoles, say), then the number of requisite subsystem calculations can be reduced even more dramatically than when distance-based thresholds are employed. The end result is several accurate four-body methods that do not require charge embedding, and which are stable in large basis sets such as aug-cc-pVTZ that have sometimes proven problematic for fragment-based quantum chemistry methods. Even with aggressive thresholding, however, the four-body approach at the self-consistent field level still requires roughly ten times more processors to outmatch the performance of the corresponding supersystem calculation, in test cases involving 1500-1800 basis functions.

Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs

NASA Astrophysics Data System (ADS)

Liu, Kuan-Yu; Herbert, John M.

2017-10-01

Papers I and II in this series [R. M. Richard et al., J. Chem. Phys. 141, 014108 (2014); K. U. Lao et al., ibid. 144, 164105 (2016)] have attempted to shed light on precision and accuracy issues affecting the many-body expansion (MBE), which only manifest in larger systems and thus have received scant attention in the literature. Many-body counterpoise (CP) corrections are shown to accelerate convergence of the MBE, which otherwise suffers from a mismatch between how basis-set superposition error affects subsystem versus supersystem calculations. In water clusters ranging in size up to (H2O)37, four-body terms prove necessary to achieve accurate results for both total interaction energies and relative isomer energies, but the sheer number of tetramers makes the use of cutoff schemes essential. To predict relative energies of (H2O)20 isomers, two approximations based on a lower level of theory are introduced and an ONIOM-type procedure is found to be very well converged with respect to the appropriate MBE benchmark, namely, a CP-corrected supersystem calculation at the same level of theory. Results using an energy-based cutoff scheme suggest that if reasonable approximations to the subsystem energies are available (based on classical multipoles, say), then the number of requisite subsystem calculations can be reduced even more dramatically than when distance-based thresholds are employed. The end result is several accurate four-body methods that do not require charge embedding, and which are stable in large basis sets such as aug-cc-pVTZ that have sometimes proven problematic for fragment-based quantum chemistry methods. Even with aggressive thresholding, however, the four-body approach at the self-consistent field level still requires roughly ten times more processors to outmatch the performance of the corresponding supersystem calculation, in test cases involving 1500-1800 basis functions.

A high level computational study of the CH4/CF4 dimer: how does it compare with the CH4/CH4 and CF4/CF4 dimers?

NASA Astrophysics Data System (ADS)

Biller, Matthew J.; Mecozzi, Sandro

2012-04-01

The interaction within the methane-methane (CH4/CH4), perfluoromethane-perfluoromethane (CF4/CF4) methane-perfluoromethane dimers (CH4/CF4) was calculated using the Hartree-Fock (HF) method, multiple orders of Møller-Plesset perturbation theory [MP2, MP3, MP4(DQ), MP4(SDQ), MP4(SDTQ)], and coupled cluster theory [CCSD, CCSD(T)], as well as the PW91, B97D, and M06-2X density functional theory (DFT) functionals. The basis sets of Dunning and coworkers (aug-cc-pVxZ, x = D, T, Q), Krishnan and coworkers [6-311++G(d,p), 6-311++G(2d,2p)], and Tsuzuki and coworkers [aug(df, pd)-6-311G(d,p)] were used. Basis set superposition error (BSSE) was corrected via the counterpoise method in all cases. Interaction energies obtained with the MP2 method do not fit with the experimental finding that the methane-perfluoromethane system phase separates at 94.5 K. It was not until the CCSD(T) method was considered that the interaction energy of the methane-perfluoromethane dimer (-0.69 kcal mol-1) was found to be intermediate between the methane (-0.51 kcal mol-1) and perfluoromethane (-0.78 kcal mol-1) dimers. This suggests that a perfluoromethane molecule interacts preferentially with another perfluoromethane (by about 0.09 kcal mol-1) than with a methane molecule. At temperatures much lower than the CH4/CF4 critical solution temperature of 94.5 K, this energy difference becomes significant and leads perfluoromethane molecules to associate with themselves, forming a phase separation. The DFT functionals yielded erratic results for the three dimers. Further development of DFT is needed in order to model dispersion interactions in hydrocarbon/perfluorocarbon systems.

Near infrared overtone (vOH = 2 ← 0) spectroscopy of Ne-H2O clusters

NASA Astrophysics Data System (ADS)

Ziemkiewicz, Michael P.; Pluetzer, Christian; Wojcik, Michael; Loreau, Jérôme; van der Avoird, Ad; Nesbitt, David J.

2017-03-01

Vibrationally state selective overtone spectroscopy and dynamics of weakly bound Ne-H2O complexes (D0(para) = 31.67 cm-1, D0(ortho) = 34.66 cm-1) are reported for the first time, based on near infrared excitation of van der Waals cluster bands correlating with vOH = 2 ← 0 overtone transitions (|02-⟩←|00+⟩ and |02+⟩ ←|00+⟩ ) out of the ortho (101) and para (000) internal rotor states of the H2O moiety. Quantum theoretical calculations for nuclear motion on a high level ab initio potential energy surface (CCSD(T)/VnZ-f12 (n = 3,4), corrected for basis set superposition error and extrapolated to the complete basis set limit) are employed for assignment of Σ ←Σ ,Π ←Σ , and Σ ←Π infrared bands in the overtone spectra, where Σ ( K = 0) and Π (K = 1) represent approximate projections (K) of the body angular momentum along the Ne-H2O internuclear axis. End-over-end tumbling of the ortho Ne-H2O cluster is evident via rotational band contours observed, with band origins and rotational progressions in excellent agreement with ab initio frequency and intensity predictions. A clear Q branch in the corresponding |02+⟩fΠ (111) ←eΣ (000) para Ne-H2O spectrum provides evidence for a novel e/f parity-dependent metastability in these weakly bound clusters, in agreement with ab initio bound state calculations and attributable to the symmetry blocking of an energetically allowed channel for internal rotor predissociation. Finally, Boltzmann analysis of the rotational spectra reveals anomalously low jet temperatures (Trot ≈ 4(1) K), which are attributed to "evaporative cooling" of weakly bound Ne-H2O clusters and provide support for similar cooling dynamics in rare gas-tagging studies.

Drawings and Ideas of Physics Teacher Candidates Relating to the Superposition Principle on a Continuous Rope

ERIC Educational Resources Information Center

Sengoren, Serap Kaya; Tanel, Rabia; Kavcar, Nevzat

2006-01-01

The superposition principle is used to explain many phenomena in physics. Incomplete knowledge about this topic at a basic level leads to physics students having problems in the future. As long as prospective physics teachers have difficulties in the subject, it is inevitable that high school students will have the same difficulties. The aim of…

Nano confinement effects on dynamic and viscoelastic properties of Selenium Films

NASA Astrophysics Data System (ADS)

Yoon, Heedong; McKenna, Gregory

2015-03-01

In current study, we use a novel nano bubble inflation technique to study nano confinement effects on the dynamic and viscoelastic properties of physical vapor deposited Selenium films. Film thicknesses ranged from 60 to 260 nm. Creep experiments were performed for the temperatures ranging from Tg,macroscopic-14 °C to Tg,\\ macroscopic + 19 °C. Time temperature superposition and time thickness superposition were applied to create reduced creep curves, and those were compared with macroscopic data [J. Non-Cryst. Solids. 2002, 307, 790-801]. The results showed that the time temperature superposition was applicable in the glassy relaxation regime to the steady-state plateau regime. However in the long time response of the creep compliance, time thickness superposition failed due to the thickness dependence on the steady-state plateau. It was observed that the steady state compliance increased with film thickness. The thickness dependence on the plateau stiffening followed a power law of DPlateau ~ h2.46, which is greater than observed in organic polymers where the exponents observed range from 0.83 to 2.0 [Macromolecules. 2012, 45 (5), 2453-2459]. National Science Foundation Grant No. CHE 1112416 and John R. Bradford Endowment at Texas Tech

On readout of vibrational qubits using quantum beats

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shyshlov, Dmytro; Babikov, Dmitri, E-mail: Dmitri.Babikov@mu.edu; Berrios, Eduardo

2014-12-14

Readout of the final states of qubits is a crucial step towards implementing quantum computation in experiment. Although not scalable to large numbers of qubits per molecule, computational studies show that molecular vibrations could provide a significant (factor 2–5 in the literature) increase in the number of qubits compared to two-level systems. In this theoretical work, we explore the process of readout from vibrational qubits in thiophosgene molecule, SCCl{sub 2}, using quantum beat oscillations. The quantum beats are measured by first exciting the superposition of the qubit-encoding vibrational states to the electronically excited readout state with variable time-delay pulses. Themore » resulting oscillation of population of the readout state is then detected as a function of time delay. In principle, fitting the quantum beat signal by an analytical expression should allow extracting the values of probability amplitudes and the relative phases of the vibrational qubit states. However, we found that if this procedure is implemented using the standard analytic expression for quantum beats, a non-negligible phase error is obtained. We discuss the origin and properties of this phase error, and propose a new analytical expression to correct the phase error. The corrected expression fits the quantum beat signal very accurately, which may permit reading out the final state of vibrational qubits in experiments by combining the analytic fitting expression with numerical modelling of the readout process. The new expression is also useful as a simple model for fitting any quantum beat experiments where more accurate phase information is desired.« less

Aged-care nurses in rural Tasmanian clinical settings more likely to think hypothetical medication error would be reported and disclosed compared to hospital and community nurses.

PubMed

Carnes, Debra; Kilpatrick, Sue; Iedema, Rick

2015-12-01

This study aims to determine the likelihood that rural nurses perceive a hypothetical medication error would be reported in their workplace. This employs cross-sectional survey using hypothetical error scenario with varying levels of harm. Clinical settings in rural Tasmania. Participants were 116 eligible surveys received from registered and enrolled nurses. Frequency of responses indicating the likelihood that severe, moderate and near miss (no harm) scenario would 'always' be reported or disclosed. Eighty per cent of nurses viewed a severe error would 'always' be reported, 64.8% a moderate error and 45.7% a near-miss error. In regards to disclosure, 54.7% felt this was 'always' likely to occur for a severe error, 44.8% for a moderate error and 26.4% for a near miss. Across all levels of severity, aged-care nurses were more likely than nurses in other settings to view error to 'always' be reported (ranging from 72-96%, P = 0.010 to 0.042,) and disclosed (68-88%, P = 0.000). Those in a management role were more likely to view error to 'always' be disclosed compared to those in a clinical role (50-77.3%, P = 0.008-0.024). Further research in rural clinical settings is needed to improve the understanding of error management and disclosure. © 2015 The Authors. Australian Journal of Rural Health published by Wiley Publishing Asia Pty Ltd on behalf of National Rural Health Alliance.

From plane waves to local Gaussians for the simulation of correlated periodic systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Booth, George H., E-mail: george.booth@kcl.ac.uk; Tsatsoulis, Theodoros; Grüneis, Andreas, E-mail: a.grueneis@fkf.mpg.de

2016-08-28

We present a simple, robust, and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on the representation of the Gaussians within a finite bandwidth by their underlying plane wave coefficients. The core region is handled within the projected augment wave framework, by pseudizing the Gaussian functions within a cutoff radius around each nucleus, smoothing the functions so that they are faithfully represented by a plane wave basis with only moderate kinetic energy cutoff. To mitigate the effects of themore » basis set superposition error and incompleteness at the mean-field level introduced by the Gaussian basis, we also propose a hybrid approach, whereby the complete occupied space is first converged within a large plane wave basis, and the Gaussian basis used to construct a complementary virtual space for the application of correlated methods. We demonstrate that these pseudized Gaussians yield compact and systematically improvable spaces with an accuracy comparable to their non-pseudized Gaussian counterparts. A key advantage of the described method is its ability to efficiently capture and describe electronic correlation effects of weakly bound and low-dimensional systems, where plane waves are not sufficiently compact or able to be truncated without unphysical artifacts. We investigate the accuracy of the pseudized Gaussians for the water dimer interaction, neon solid, and water adsorption on a LiH surface, at the level of second-order Møller–Plesset perturbation theory.« less

Simultaneous classification of Oranges and Apples Using Grover's and Ventura' Algorithms in a Two-qubits System

NASA Astrophysics Data System (ADS)

Singh, Manu Pratap; Radhey, Kishori; Kumar, Sandeep

2017-08-01

In the present paper, simultaneous classification of Orange and Apple has been carried out using both Grover's iterative algorithm (Grover 1996) and Ventura's model (Ventura and Martinez, Inf. Sci. 124, 273-296, 2000) taking different superposition of two- pattern start state containing Orange and Apple both, one- pattern start state containing Apple as search state and another one- pattern start state containing Orange as search state. It has been shown that the exclusion superposition is the most suitable two- pattern search state for simultaneous classification of pattern associated with Apples and Oranges and the superposition of phase-invariance are the best choice as the respective search state based on one -pattern start-states in both Grover's and Ventura's methods of classifications of patterns.

Photonic microwave waveforms generation based on pulse carving and superposition in time-domain

NASA Astrophysics Data System (ADS)

Xia, Yi; Jiang, Yang; Zi, Yuejiao; He, Yutong; Tian, Jing; Zhang, Xiaoyu; Luo, Hao; Dong, Ruyang

2018-05-01

A novel photonic approach for various microwave waveforms generation based on time-domain synthesis is theoretically analyzed and experimentally investigated. In this scheme, two single-drive Mach-Zehnder modulators are used for pulses shaping. After shifting the phase and implementing envelopes superposition of the pulses, desired waveforms can be achieved in time-domain. The theoretic analysis and simulations are presented. In the experimental demonstrations, a triangular waveform, square waveform, and half duty cycle sawtooth (or reversed-sawtooth) waveform are generated successfully. By utilizing time multiplexing technique, a frequency-doubled sawtooth (or reversed-sawtooth) waveform with 100% duty cycle can be obtained. In addition, a fundamental frequency sawtooth (or reversed-sawtooth) waveform with 100% duty cycle can also be achieved by the superposition of square waveform and frequency-doubled sawtooth waveform.

Superposition-model analysis of rare-earth doped BaY2F8

NASA Astrophysics Data System (ADS)

Magnani, N.; Amoretti, G.; Baraldi, A.; Capelletti, R.

The energy level schemes of four rare-earth dopants (Ce3+ , Nd3+ , Dy3+ , and Er3+) in BaY2 F-8 , as determined by optical absorption spectra, were fitted with a single-ion Hamiltonian and analysed within Newman's Superposition Model for the crystal field. A unified picture for the four dopants was obtained, by assuming a distortion of the F- ligand cage around the RE site; within the framework of the Superposition Model, this distortion is found to have a marked anisotropic behaviour for heavy rare earths, while it turns into an isotropic expansion of the nearest-neighbours polyhedron for light rare earths. It is also inferred that the substituting ion may occupy an off-center position with respect to the original Y3+ site in the crystal.

Transient change in the shape of premixed burner flame with the superposition of pulsed dielectric barrier discharge

NASA Astrophysics Data System (ADS)

Zaima, Kazunori; Sasaki, Koichi

2016-08-01

We investigated the transient phenomena in a premixed burner flame with the superposition of a pulsed dielectric barrier discharge (DBD). The length of the flame was shortened by the superposition of DBD, indicating the activation of combustion chemical reactions with the help of the plasma. In addition, we observed the modulation of the top position of the unburned gas region and the formations of local minimums in the axial distribution of the optical emission intensity of OH. These experimental results reveal the oscillation of the rates of combustion chemical reactions as a response to the activation by pulsed DBD. The cycle of the oscillation was 0.18-0.2 ms, which could be understood as the eigenfrequency of the plasma-assisted combustion reaction system.

Coherent inflation for large quantum superpositions of levitated microspheres

NASA Astrophysics Data System (ADS)

Romero-Isart, Oriol

2017-12-01

We show that coherent inflation (CI), namely quantum dynamics generated by inverted conservative potentials acting on the center of mass of a massive object, is an enabling tool to prepare large spatial quantum superpositions in a double-slit experiment. Combined with cryogenic, extreme high vacuum, and low-vibration environments, we argue that it is experimentally feasible to exploit CI to prepare the center of mass of a micrometer-sized object in a spatial quantum superposition comparable to its size. In such a hitherto unexplored parameter regime gravitationally-induced decoherence could be unambiguously falsified. We present a protocol to implement CI in a double-slit experiment by letting a levitated microsphere traverse a static potential landscape. Such a protocol could be experimentally implemented with an all-magnetic scheme using superconducting microspheres.

Optical threshold secret sharing scheme based on basic vector operations and coherence superposition

NASA Astrophysics Data System (ADS)

Deng, Xiaopeng; Wen, Wei; Mi, Xianwu; Long, Xuewen

2015-04-01

We propose, to our knowledge for the first time, a simple optical algorithm for secret image sharing with the (2,n) threshold scheme based on basic vector operations and coherence superposition. The secret image to be shared is firstly divided into n shadow images by use of basic vector operations. In the reconstruction stage, the secret image can be retrieved by recording the intensity of the coherence superposition of any two shadow images. Compared with the published encryption techniques which focus narrowly on information encryption, the proposed method can realize information encryption as well as secret sharing, which further ensures the safety and integrality of the secret information and prevents power from being kept centralized and abused. The feasibility and effectiveness of the proposed method are demonstrated by numerical results.

A comparative study of two hazard handling training methods for novice drivers.

PubMed

Wang, Y B; Zhang, W; Salvendy, G

2010-10-01

The effectiveness of two hazard perception training methods, simulation-based error training (SET) and video-based guided error training (VGET), for novice drivers' hazard handling performance was tested, compared, and analyzed. Thirty-two novice drivers participated in the hazard perception training. Half of the participants were trained using SET by making errors and/or experiencing accidents while driving with a desktop simulator. The other half were trained using VGET by watching prerecorded video clips of errors and accidents that were made by other people. The two groups had exposure to equal numbers of errors for each training scenario. All the participants were tested and evaluated for hazard handling on a full cockpit driving simulator one week after training. Hazard handling performance and hazard response were measured in this transfer test. Both hazard handling performance scores and hazard response distances were significantly better for the SET group than the VGET group. Furthermore, the SET group had more metacognitive activities and intrinsic motivation. SET also seemed more effective in changing participants' confidence, but the result did not reach the significance level. SET exhibited a higher training effectiveness of hazard response and handling than VGET in the simulated transfer test. The superiority of SET might benefit from the higher levels of metacognition and intrinsic motivation during training, which was observed in the experiment. Future research should be conducted to assess whether the advantages of error training are still effective under real road conditions.

Improving the Yule-Nielsen modified Neugebauer model by dot surface coverages depending on the ink superposition conditions

NASA Astrophysics Data System (ADS)

Hersch, Roger David; Crété, Frédérique

2004-12-01

Dot gain is different when dots are printed alone, printed in superposition with one ink or printed in superposition with two inks. In addition, the dot gain may also differ depending on which solid ink the considered halftone layer is superposed. In a previous research project, we developed a model for computing the effective surface coverage of a dot according to its superposition conditions. In the present contribution, we improve the Yule-Nielsen modified Neugebauer model by integrating into it our effective dot surface coverage computation model. Calibration of the reproduction curves mapping nominal to effective surface coverages in every superposition condition is carried out by fitting effective dot surfaces which minimize the sum of square differences between the measured reflection density spectra and reflection density spectra predicted according to the Yule-Nielsen modified Neugebauer model. In order to predict the reflection spectrum of a patch, its known nominal surface coverage values are converted into effective coverage values by weighting the contributions from different reproduction curves according to the weights of the contributing superposition conditions. We analyze the colorimetric prediction improvement brought by our extended dot surface coverage model for clustered-dot offset prints, thermal transfer prints and ink-jet prints. The color differences induced by the differences between measured reflection spectra and reflection spectra predicted according to the new dot surface estimation model are quantified on 729 different cyan, magenta, yellow patches covering the full color gamut. As a reference, these differences are also computed for the classical Yule-Nielsen modified spectral Neugebauer model incorporating a single halftone reproduction curve for each ink. Taking into account dot surface coverages according to different superposition conditions considerably improves the predictions of the Yule-Nielsen modified Neugebauer model. In the case of offset prints, the mean difference between predictions and measurements expressed in CIE-LAB CIE-94 ΔE94 values is reduced at 100 lpi from 1.54 to 0.90 (accuracy improvement factor: 1.7) and at 150 lpi it is reduced from 1.87 to 1.00 (accuracy improvement factor: 1.8). Similar improvements have been observed for a thermal transfer printer at 600 dpi, at lineatures of 50 and 75 lpi. In the case of an ink-jet printer at 600 dpi, the mean ΔE94 value is reduced at 75 lpi from 3.03 to 0.90 (accuracy improvement factor: 3.4) and at 100 lpi from 3.08 to 0.91 (accuracy improvement factor: 3.4).

Improving the Yule-Nielsen modified Neugebauer model by dot surface coverages depending on the ink superposition conditions

NASA Astrophysics Data System (ADS)

Hersch, Roger David; Crete, Frederique

2005-01-01

Dot gain is different when dots are printed alone, printed in superposition with one ink or printed in superposition with two inks. In addition, the dot gain may also differ depending on which solid ink the considered halftone layer is superposed. In a previous research project, we developed a model for computing the effective surface coverage of a dot according to its superposition conditions. In the present contribution, we improve the Yule-Nielsen modified Neugebauer model by integrating into it our effective dot surface coverage computation model. Calibration of the reproduction curves mapping nominal to effective surface coverages in every superposition condition is carried out by fitting effective dot surfaces which minimize the sum of square differences between the measured reflection density spectra and reflection density spectra predicted according to the Yule-Nielsen modified Neugebauer model. In order to predict the reflection spectrum of a patch, its known nominal surface coverage values are converted into effective coverage values by weighting the contributions from different reproduction curves according to the weights of the contributing superposition conditions. We analyze the colorimetric prediction improvement brought by our extended dot surface coverage model for clustered-dot offset prints, thermal transfer prints and ink-jet prints. The color differences induced by the differences between measured reflection spectra and reflection spectra predicted according to the new dot surface estimation model are quantified on 729 different cyan, magenta, yellow patches covering the full color gamut. As a reference, these differences are also computed for the classical Yule-Nielsen modified spectral Neugebauer model incorporating a single halftone reproduction curve for each ink. Taking into account dot surface coverages according to different superposition conditions considerably improves the predictions of the Yule-Nielsen modified Neugebauer model. In the case of offset prints, the mean difference between predictions and measurements expressed in CIE-LAB CIE-94 ΔE94 values is reduced at 100 lpi from 1.54 to 0.90 (accuracy improvement factor: 1.7) and at 150 lpi it is reduced from 1.87 to 1.00 (accuracy improvement factor: 1.8). Similar improvements have been observed for a thermal transfer printer at 600 dpi, at lineatures of 50 and 75 lpi. In the case of an ink-jet printer at 600 dpi, the mean ΔE94 value is reduced at 75 lpi from 3.03 to 0.90 (accuracy improvement factor: 3.4) and at 100 lpi from 3.08 to 0.91 (accuracy improvement factor: 3.4).

Quantum state engineering using one-dimensional discrete-time quantum walks

NASA Astrophysics Data System (ADS)

Innocenti, Luca; Majury, Helena; Giordani, Taira; Spagnolo, Nicolò; Sciarrino, Fabio; Paternostro, Mauro; Ferraro, Alessandro

2017-12-01

Quantum state preparation in high-dimensional systems is an essential requirement for many quantum-technology applications. The engineering of an arbitrary quantum state is, however, typically strongly dependent on the experimental platform chosen for implementation, and a general framework is still missing. Here we show that coined quantum walks on a line, which represent a framework general enough to encompass a variety of different platforms, can be used for quantum state engineering of arbitrary superpositions of the walker's sites. We achieve this goal by identifying a set of conditions that fully characterize the reachable states in the space comprising walker and coin and providing a method to efficiently compute the corresponding set of coin parameters. We assess the feasibility of our proposal by identifying a linear optics experiment based on photonic orbital angular momentum technology.

Insight into organic reactions from the direct random phase approximation and its corrections

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ruzsinszky, Adrienn; Zhang, Igor Ying; Scheffler, Matthias

2015-10-14

The performance of the random phase approximation (RPA) and beyond-RPA approximations for the treatment of electron correlation is benchmarked on three different molecular test sets. The test sets are chosen to represent three typical sources of error which can contribute to the failure of most density functional approximations in chemical reactions. The first test set (atomization and n-homodesmotic reactions) offers a gradually increasing balance of error from the chemical environment. The second test set (Diels-Alder reaction cycloaddition = DARC) reflects more the effect of weak dispersion interactions in chemical reactions. Finally, the third test set (self-interaction error 11 = SIE11)more » represents reactions which are exposed to noticeable self-interaction errors. This work seeks to answer whether any one of the many-body approximations considered here successfully addresses all these challenges.« less

The role and production of polar/subtropical jet superpositions in two high-impact weather events over North America

NASA Astrophysics Data System (ADS)

Winters, Andrew C.

Careful observational work has demonstrated that the tropopause is typically characterized by a three-step pole-to-equator structure, with each break between steps in the tropopause height associated with a jet stream. While the two jet streams, the polar and subtropical jets, typically occupy different latitude bands, their separation can occasionally vanish, resulting in a vertical superposition of the two jets. A cursory examination of a number of historical and recent high-impact weather events over North America and the North Atlantic indicates that superposed jets can be an important component of their evolution. Consequently, this dissertation examines two recent jet superposition cases, the 18--20 December 2009 Mid-Atlantic Blizzard and the 1--3 May 2010 Nashville Flood, in an effort (1) to determine the specific influence that a superposed jet can have on the development of a high-impact weather event and (2) to illuminate the processes that facilitated the production of a superposition in each case. An examination of these cases from a basic-state variable and PV inversion perspective demonstrates that elements of both the remote and local synoptic environment are important to consider while diagnosing the development of a jet superposition. Specifically, the process of jet superposition begins with the remote production of a cyclonic (anticyclonic) tropopause disturbance at high (low) latitudes. The cyclonic circulation typically originates at polar latitudes, while organized tropical convection can encourage the development of an anticyclonic circulation anomaly within the tropical upper-troposphere. The concurrent advection of both anomalies towards middle latitudes subsequently allows their individual circulations to laterally displace the location of the individual tropopause breaks. Once the two circulation anomalies position the polar and subtropical tropopause breaks in close proximity to one another, elements within the local environment, such as proximate convection or transverse vertical circulations, can work to further deform the tropopause and to aid in the production of the two-step tropopause structure characteristic of a superposed jet. The analysis also demonstrates that the intensified transverse vertical circulation that accompanies a superposed jet serves as the primary mechanism through which it can influence the evolution of a high-impact weather event.

Sensing Super-position: Visual Instrument Sensor Replacement

NASA Technical Reports Server (NTRS)

Maluf, David A.; Schipper, John F.

2006-01-01

The coming decade of fast, cheap and miniaturized electronics and sensory devices opens new pathways for the development of sophisticated equipment to overcome limitations of the human senses. This project addresses the technical feasibility of augmenting human vision through Sensing Super-position using a Visual Instrument Sensory Organ Replacement (VISOR). The current implementation of the VISOR device translates visual and other passive or active sensory instruments into sounds, which become relevant when the visual resolution is insufficient for very difficult and particular sensing tasks. A successful Sensing Super-position meets many human and pilot vehicle system requirements. The system can be further developed into cheap, portable, and low power taking into account the limited capabilities of the human user as well as the typical characteristics of his dynamic environment. The system operates in real time, giving the desired information for the particular augmented sensing tasks. The Sensing Super-position device increases the image resolution perception and is obtained via an auditory representation as well as the visual representation. Auditory mapping is performed to distribute an image in time. The three-dimensional spatial brightness and multi-spectral maps of a sensed image are processed using real-time image processing techniques (e.g. histogram normalization) and transformed into a two-dimensional map of an audio signal as a function of frequency and time. This paper details the approach of developing Sensing Super-position systems as a way to augment the human vision system by exploiting the capabilities of the human hearing system as an additional neural input. The human hearing system is capable of learning to process and interpret extremely complicated and rapidly changing auditory patterns. The known capabilities of the human hearing system to learn and understand complicated auditory patterns provided the basic motivation for developing an image-to-sound mapping system.

Implementation and validation of collapsed cone superposition for radiopharmaceutical dosimetry of photon emitters

NASA Astrophysics Data System (ADS)

Sanchez-Garcia, Manuel; Gardin, Isabelle; Lebtahi, Rachida; Dieudonné, Arnaud

2015-10-01

Two collapsed cone (CC) superposition algorithms have been implemented for radiopharmaceutical dosimetry of photon emitters. The straight CC (SCC) superposition method uses a water energy deposition kernel (EDKw) for each electron, positron and photon components, while the primary and scatter CC (PSCC) superposition method uses different EDKw for primary and once-scattered photons. PSCC was implemented only for photons originating from the nucleus, precluding its application to positron emitters. EDKw are linearly scaled by radiological distance, taking into account tissue density heterogeneities. The implementation was tested on 100, 300 and 600 keV mono-energetic photons and 18F, 99mTc, 131I and 177Lu. The kernels were generated using the Monte Carlo codes MCNP and EGSnrc. The validation was performed on 6 phantoms representing interfaces between soft-tissues, lung and bone. The figures of merit were γ (3%, 3 mm) and γ (5%, 5 mm) criterions corresponding to the computation comparison on 80 absorbed doses (AD) points per phantom between Monte Carlo simulations and CC algorithms. PSCC gave better results than SCC for the lowest photon energy (100 keV). For the 3 isotopes computed with PSCC, the percentage of AD points satisfying the γ (5%, 5 mm) criterion was always over 99%. A still good but worse result was found with SCC, since at least 97% of AD-values verified the γ (5%, 5 mm) criterion, except a value of 57% for the 99mTc with the lung/bone interface. The CC superposition method for radiopharmaceutical dosimetry is a good alternative to Monte Carlo simulations while reducing computation complexity.

Implementation and validation of collapsed cone superposition for radiopharmaceutical dosimetry of photon emitters.

PubMed

Sanchez-Garcia, Manuel; Gardin, Isabelle; Lebtahi, Rachida; Dieudonné, Arnaud

2015-10-21

Two collapsed cone (CC) superposition algorithms have been implemented for radiopharmaceutical dosimetry of photon emitters. The straight CC (SCC) superposition method uses a water energy deposition kernel (EDKw) for each electron, positron and photon components, while the primary and scatter CC (PSCC) superposition method uses different EDKw for primary and once-scattered photons. PSCC was implemented only for photons originating from the nucleus, precluding its application to positron emitters. EDKw are linearly scaled by radiological distance, taking into account tissue density heterogeneities. The implementation was tested on 100, 300 and 600 keV mono-energetic photons and (18)F, (99m)Tc, (131)I and (177)Lu. The kernels were generated using the Monte Carlo codes MCNP and EGSnrc. The validation was performed on 6 phantoms representing interfaces between soft-tissues, lung and bone. The figures of merit were γ (3%, 3 mm) and γ (5%, 5 mm) criterions corresponding to the computation comparison on 80 absorbed doses (AD) points per phantom between Monte Carlo simulations and CC algorithms. PSCC gave better results than SCC for the lowest photon energy (100 keV). For the 3 isotopes computed with PSCC, the percentage of AD points satisfying the γ (5%, 5 mm) criterion was always over 99%. A still good but worse result was found with SCC, since at least 97% of AD-values verified the γ (5%, 5 mm) criterion, except a value of 57% for the (99m)Tc with the lung/bone interface. The CC superposition method for radiopharmaceutical dosimetry is a good alternative to Monte Carlo simulations while reducing computation complexity.

Quantum inertia stops superposition: Scan Quantum Mechanics

NASA Astrophysics Data System (ADS)

Gato-Rivera, Beatriz

2017-08-01

Scan Quantum Mechanics is a novel interpretation of some aspects of quantum mechanics in which the superposition of states is only an approximate effective concept. Quantum systems scan all possible states in the superposition and switch randomly and very rapidly among them. A crucial property that we postulate is quantum inertia, that increases whenever a constituent is added, or the system is perturbed with all kinds of interactions. Once the quantum inertia Iq reaches a critical value Icr for an observable, the switching among its different eigenvalues stops and the corresponding superposition comes to an end, leaving behind a system with a well defined value of that observable. Consequently, increasing the mass, temperature, gravitational strength, etc. of a quantum system increases its quantum inertia until the superposition of states disappears for all the observables and the system transmutes into a classical one. Moreover, the process could be reversible. Entanglement can only occur between quantum systems because an exact synchronization between the switchings of the systems involved must be established in the first place and classical systems do not have any switchings to start with. Future experiments might determine the critical inertia Icr corresponding to different observables, which translates into a critical mass Mcr for fixed environmental conditions as well as critical temperatures, critical electric and magnetic fields, etc. In addition, this proposal implies a new radiation mechanism from astrophysical objects with strong gravitational fields, giving rise to non-thermal synchrotron emission, that could contribute to neutron star formation. Superconductivity, superfluidity, Bose-Einstein condensates, and any other physical phenomena at very low temperatures must be reanalyzed in the light of this interpretation, as well as mesoscopic systems in general.

Uncertainties in climate data sets

NASA Technical Reports Server (NTRS)

Mcguirk, James P.

1992-01-01

Climate diagnostics are constructed from either analyzed fields or from observational data sets. Those that have been commonly used are normally considered ground truth. However, in most of these collections, errors and uncertainties exist which are generally ignored due to the consistency of usage over time. Examples of uncertainties and errors are described in NMC and ECMWF analyses and in satellite observational sets-OLR, TOVS, and SMMR. It is suggested that these errors can be large, systematic, and not negligible in climate analysis.

Final Aperture Superposition Technique applied to fast calculation of electron output factors and depth dose curves

DOE Office of Scientific and Technical Information (OSTI.GOV)

Faddegon, B.A.; Villarreal-Barajas, J.E.; Mt. Diablo Regional Cancer Center, 2450 East Street, Concord, California

2005-11-15

The Final Aperture Superposition Technique (FAST) is described and applied to accurate, near instantaneous calculation of the relative output factor (ROF) and central axis percentage depth dose curve (PDD) for clinical electron beams used in radiotherapy. FAST is based on precalculation of dose at select points for the two extreme situations of a fully open final aperture and a final aperture with no opening (fully shielded). This technique is different than conventional superposition of dose deposition kernels: The precalculated dose is differential in position of the electron or photon at the downstream surface of the insert. The calculation for amore » particular aperture (x-ray jaws or MLC, insert in electron applicator) is done with superposition of the precalculated dose data, using the open field data over the open part of the aperture and the fully shielded data over the remainder. The calculation takes explicit account of all interactions in the shielded region of the aperture except the collimator effect: Particles that pass from the open part into the shielded part, or visa versa. For the clinical demonstration, FAST was compared to full Monte Carlo simulation of 10x10,2.5x2.5, and 2x8 cm{sup 2} inserts. Dose was calculated to 0.5% precision in 0.4x0.4x0.2 cm{sup 3} voxels, spaced at 0.2 cm depth intervals along the central axis, using detailed Monte Carlo simulation of the treatment head of a commercial linear accelerator for six different electron beams with energies of 6-21 MeV. Each simulation took several hours on a personal computer with a 1.7 Mhz processor. The calculation for the individual inserts, done with superposition, was completed in under a second on the same PC. Since simulations for the pre calculation are only performed once, higher precision and resolution can be obtained without increasing the calculation time for individual inserts. Fully shielded contributions were largest for small fields and high beam energy, at the surface, reaching a maximum of 5.6% at 21 MeV. Contributions from the collimator effect were largest for the large field size, high beam energy, and shallow depths, reaching a maximum of 4.7% at 21 MeV. Both shielding contributions and the collimator effect need to be taken into account to achieve an accuracy of 2%. FAST takes explicit account of the shielding contributions. With the collimator effect set to that of the largest field in the FAST calculation, the difference in dose on the central axis (product of ROF and PDD) between FAST and full simulation was generally under 2%. The maximum difference of 2.5% exceeded the statistical precision of the calculation by four standard deviations. This occurred at 18 MeV for the 2.5x2.5 cm{sup 2} field. The differences are due to the method used to account for the collimator effect.« less

Projection operators for the Rossby and Poincare waves in a beta-plane approximation

NASA Astrophysics Data System (ADS)

Lebedkina, Anastasia; Ivan, Karpov; Sergej, Leble

2013-04-01

Study of the wave structure variations of atmospheric parameters is a due to a solving of number practical problems associated with the weather and the state of the environment requires knowledge of the spectral characteristics of atmospheric waves. Modern methods, for identification of wave disturbances in the atmosphere, based on the harmonic analysis of observations. The success of these application is determined by the presence of sets of experimental data obtained in the long-term (over the period of the wave) of the atmosphere on a large number of independent observation stations. Currently, the system of observation in the atmosphere, both terrestrial and satellite, unevenly covers the surface of the Earth and, despite the length of observation, doesn't solve the problem of identification of waves. Thus, the problem of identification wave disturbances conflicts fundamental difficulties, and solution needs in a new methods for the analysis of observations. The work complete a procedure to construct a projection operators for large-scale waves in the atmosphere. Advantage of this method is the ability to identify type of wave and its characteristics only on the base of a time series of observations. It means that the problem of waves identification can be solved on the basis of only one station observations. In the method assumed that the observed spatial and temporal structure of the atmosphere is determined by the superposition of different type waves. For each type of waves involved in this superposition, dispersion and polarization relations (between the components of the wave vector of the field) expect as known. Based on these assumptions, we can construct projection operators on the initial superposition state on the linear basis of vectors corresponding to the known type of atmospheric waves. The action of the design on the superposition state, which, in fact, is the result of observations, determine the amplitude and phase of the waves of a known type. The idea to use the polarization relations for the classification of waves originated in radio physics in the works of A. A. Novikov. In the theory of the electromagnetic field polarization relations is traditionally included in the analysis of wave phenomena. In the theory of acoustic-gravity waves, projection operators were introduced in a works of S. B. Leble. The object of study is a four-dimentional vector (components of the velocity, pressure and temperature). Based on these assumptions, we can construct the projection operators for superposition state on the linear basis, corresponding to the well-known type of waves. In this paper we consider procedure for construction of a projection operators for planetary Rossby and Poincare waves in the Earth's atmosphere in the approximation of the "beta-plane". In a result of work we constructed projection operators in this approximation for Poincare and Rossby waves. The tests for operators shown, that separation of the contribution of corresponding waves from source of the wave field is possible. Estimation accuracy of the operators and results of applying operators to the data TEC presented.

Computerized N-acetylcysteine physician order entry by template protocol for acetaminophen toxicity.

PubMed

Thompson, Trevonne M; Lu, Jenny J; Blackwood, Louisa; Leikin, Jerrold B

2011-01-01

Some medication dosing protocols are logistically complex for traditional physician ordering. The use of computerized physician order entry (CPOE) with templates, or order sets, may be useful to reduce medication administration errors. This study evaluated the rate of medication administration errors using CPOE order sets for N-acetylcysteine (NAC) use in treating acetaminophen poisoning. An 18-month retrospective review of computerized inpatient pharmacy records for NAC use was performed. All patients who received NAC for the treatment of acetaminophen poisoning were included. Each record was analyzed to determine the form of NAC given and whether an administration error occurred. In the 82 cases of acetaminophen poisoning in which NAC was given, no medication administration errors were identified. Oral NAC was given in 31 (38%) cases; intravenous NAC was given in 51 (62%) cases. In this retrospective analysis of N-acetylcysteine administration using computerized physician order entry and order sets, no medication administration errors occurred. CPOE is an effective tool in safely executing complicated protocols in an inpatient setting.

Nonclassical thermal-state superpositions: Analytical evolution law and decoherence behavior

NASA Astrophysics Data System (ADS)

Meng, Xiang-guo; Goan, Hsi-Sheng; Wang, Ji-suo; Zhang, Ran

2018-03-01

Employing the integration technique within normal products of bosonic operators, we present normal product representations of thermal-state superpositions and investigate their nonclassical features, such as quadrature squeezing, sub-Poissonian distribution, and partial negativity of the Wigner function. We also analytically and numerically investigate their evolution law and decoherence characteristics in an amplitude-decay model via the variations of the probability distributions and the negative volumes of Wigner functions in phase space. The results indicate that the evolution formulas of two thermal component states for amplitude decay can be viewed as the same integral form as a displaced thermal state ρ(V , d) , but governed by the combined action of photon loss and thermal noise. In addition, the larger values of the displacement d and noise V lead to faster decoherence for thermal-state superpositions.

Complex groundwater flow systems as traveling agent models

PubMed Central

Padilla, Pablo; Escolero, Oscar; González, Tomas; Morales-Casique, Eric; Osorio-Olvera, Luis

2014-01-01

Analyzing field data from pumping tests, we show that as with many other natural phenomena, groundwater flow exhibits complex dynamics described by 1/f power spectrum. This result is theoretically studied within an agent perspective. Using a traveling agent model, we prove that this statistical behavior emerges when the medium is complex. Some heuristic reasoning is provided to justify both spatial and dynamic complexity, as the result of the superposition of an infinite number of stochastic processes. Even more, we show that this implies that non-Kolmogorovian probability is needed for its study, and provide a set of new partial differential equations for groundwater flow. PMID:25337455

Time–temperature superposition principle applied to a kenaf-fiber/high-density polyethylene composite

Treesearch

Mehdi Tajvidi; Robert H. Falk; John C. Hermanson

2005-01-01

The time–temperature superposition principle was applied to the viscoelastic properties of a kenaf- fiber/high-density polyethylene (HDPE) composite, and its validity was tested. With a composite of 50% kenaf fibers, 48% HDPE, and 2% compatibilizer, frequency scans from a dynamic mechanical analyzer were performed in the range of 0.1–10 Hz at five different...

A System for Discovering Bioengineered Threats by Knowledge Base Driven Mining of Toxin Data

DTIC Science & Technology

2004-08-01

RMSD cut - off and select a residue substitution matrix. The user is also allowed...in the sense that after super-positioning, the RMSD between the substructures is no more than the cut - off RMSD . * Residue substitutions are allowed...during super-positioning. Default RMSD cut - off and residue substitution matrix are provided. Users can specify their own RMSD cut - offs as well as

Quantum biology at the cellular level--elements of the research program.

PubMed

Bordonaro, Michael; Ogryzko, Vasily

2013-04-01

Quantum biology is emerging as a new field at the intersection between fundamental physics and biology, promising novel insights into the nature and origin of biological order. We discuss several elements of QBCL (quantum biology at cellular level) - a research program designed to extend the reach of quantum concepts to higher than molecular levels of biological organization. We propose a new general way to address the issue of environmentally induced decoherence and macroscopic superpositions in biological systems, emphasizing the 'basis-dependent' nature of these concepts. We introduce the notion of 'formal superposition' and distinguish it from that of Schroedinger's cat (i.e., a superposition of macroscopically distinct states). Whereas the latter notion presents a genuine foundational problem, the former one contradicts neither common sense nor observation, and may be used to describe cellular 'decision-making' and adaptation. We stress that the interpretation of the notion of 'formal superposition' should involve non-classical correlations between molecular events in a cell. Further, we describe how better understanding of the physics of Life can shed new light on the mechanism driving evolutionary adaptation (viz., 'Basis-Dependent Selection', BDS). Experimental tests of BDS and the potential role of synthetic biology in closing the 'evolvability mechanism' loophole are also discussed. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Approximate error conjugation gradient minimization methods

DOEpatents

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.

Impacts of uncertainties in European gridded precipitation observations on regional climate analysis

PubMed Central

Gobiet, Andreas

2016-01-01

ABSTRACT Gridded precipitation data sets are frequently used to evaluate climate models or to remove model output biases. Although precipitation data are error prone due to the high spatio‐temporal variability of precipitation and due to considerable measurement errors, relatively few attempts have been made to account for observational uncertainty in model evaluation or in bias correction studies. In this study, we compare three types of European daily data sets featuring two Pan‐European data sets and a set that combines eight very high‐resolution station‐based regional data sets. Furthermore, we investigate seven widely used, larger scale global data sets. Our results demonstrate that the differences between these data sets have the same magnitude as precipitation errors found in regional climate models. Therefore, including observational uncertainties is essential for climate studies, climate model evaluation, and statistical post‐processing. Following our results, we suggest the following guidelines for regional precipitation assessments. (1) Include multiple observational data sets from different sources (e.g. station, satellite, reanalysis based) to estimate observational uncertainties. (2) Use data sets with high station densities to minimize the effect of precipitation undersampling (may induce about 60% error in data sparse regions). The information content of a gridded data set is mainly related to its underlying station density and not to its grid spacing. (3) Consider undercatch errors of up to 80% in high latitudes and mountainous regions. (4) Analyses of small‐scale features and extremes are especially uncertain in gridded data sets. For higher confidence, use climate‐mean and larger scale statistics. In conclusion, neglecting observational uncertainties potentially misguides climate model development and can severely affect the results of climate change impact assessments. PMID:28111497

Impacts of uncertainties in European gridded precipitation observations on regional climate analysis.

PubMed

Prein, Andreas F; Gobiet, Andreas

2017-01-01

Gridded precipitation data sets are frequently used to evaluate climate models or to remove model output biases. Although precipitation data are error prone due to the high spatio-temporal variability of precipitation and due to considerable measurement errors, relatively few attempts have been made to account for observational uncertainty in model evaluation or in bias correction studies. In this study, we compare three types of European daily data sets featuring two Pan-European data sets and a set that combines eight very high-resolution station-based regional data sets. Furthermore, we investigate seven widely used, larger scale global data sets. Our results demonstrate that the differences between these data sets have the same magnitude as precipitation errors found in regional climate models. Therefore, including observational uncertainties is essential for climate studies, climate model evaluation, and statistical post-processing. Following our results, we suggest the following guidelines for regional precipitation assessments. (1) Include multiple observational data sets from different sources (e.g. station, satellite, reanalysis based) to estimate observational uncertainties. (2) Use data sets with high station densities to minimize the effect of precipitation undersampling (may induce about 60% error in data sparse regions). The information content of a gridded data set is mainly related to its underlying station density and not to its grid spacing. (3) Consider undercatch errors of up to 80% in high latitudes and mountainous regions. (4) Analyses of small-scale features and extremes are especially uncertain in gridded data sets. For higher confidence, use climate-mean and larger scale statistics. In conclusion, neglecting observational uncertainties potentially misguides climate model development and can severely affect the results of climate change impact assessments.

Free kick instead of cross-validation in maximum-likelihood refinement of macromolecular crystal structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pražnikar, Jure; University of Primorska,; Turk, Dušan, E-mail: dusan.turk@ijs.si

2014-12-01

The maximum-likelihood free-kick target, which calculates model error estimates from the work set and a randomly displaced model, proved superior in the accuracy and consistency of refinement of crystal structures compared with the maximum-likelihood cross-validation target, which calculates error estimates from the test set and the unperturbed model. The refinement of a molecular model is a computational procedure by which the atomic model is fitted to the diffraction data. The commonly used target in the refinement of macromolecular structures is the maximum-likelihood (ML) function, which relies on the assessment of model errors. The current ML functions rely on cross-validation. Theymore » utilize phase-error estimates that are calculated from a small fraction of diffraction data, called the test set, that are not used to fit the model. An approach has been developed that uses the work set to calculate the phase-error estimates in the ML refinement from simulating the model errors via the random displacement of atomic coordinates. It is called ML free-kick refinement as it uses the ML formulation of the target function and is based on the idea of freeing the model from the model bias imposed by the chemical energy restraints used in refinement. This approach for the calculation of error estimates is superior to the cross-validation approach: it reduces the phase error and increases the accuracy of molecular models, is more robust, provides clearer maps and may use a smaller portion of data for the test set for the calculation of R{sub free} or may leave it out completely.« less

Effects of bolt-hole contact on bearing-bypass damage-onset strength

NASA Technical Reports Server (NTRS)

Crews, John H., Jr.; Naik, Rajiv A.

1991-01-01

A combined experimental and analytical study was conducted to investigate the effects of bolt-hole contact on the bearing bypass strength of a graphite-epoxy laminate. Tests were conducted on specimens consisting of 16-ply quasi-isotropic T300/5208 laminates with a centrally located hole. Bearing loads were applied through a clearance-fit steel bolt. Damage onset strength and damage mode were determined for each test case. A finite element procedure was used to calculate the bolt-hole stresses and bolt contact for each test case. A finite element procedure was used to calculate the bolt-hole stresses and bolt contact for each measured damage-onset strength. For the tension bearing-bypass cases tested, the bolt contact half-angle was approximately 60 degrees at damage onset. For compression, the contact angle was 20 degrees as the bypass load increased. A corresponding decrease in the bearing damage onset strength was attributed to the decrease in contact angle which made the bearing loads more severe. Hole boundary stresses were also computed by superimposing stresses for separate bearing and bypass loading. Stresses at the specimen net section were accurately approximated by the superposition procedure. However, the peak bearing stresses had large errors because the bolt contact angles were not represented correctly. For compression, peak bearing stress errors of nearly 50 percent were calculated.

Rapid scatter estimation for CBCT using the Boltzmann transport equation

NASA Astrophysics Data System (ADS)

Sun, Mingshan; Maslowski, Alex; Davis, Ian; Wareing, Todd; Failla, Gregory; Star-Lack, Josh

2014-03-01

Scatter in cone-beam computed tomography (CBCT) is a significant problem that degrades image contrast, uniformity and CT number accuracy. One means of estimating and correcting for detected scatter is through an iterative deconvolution process known as scatter kernel superposition (SKS). While the SKS approach is efficient, clinically significant errors on the order 2-4% (20-40 HU) still remain. We have previously shown that the kernel method can be improved by perturbing the kernel parameters based on reference data provided by limited Monte Carlo simulations of a first-pass reconstruction. In this work, we replace the Monte Carlo modeling with a deterministic Boltzmann solver (AcurosCTS) to generate the reference scatter data in a dramatically reduced time. In addition, the algorithm is improved so that instead of adjusting kernel parameters, we directly perturb the SKS scatter estimates. Studies were conducted on simulated data and on a large pelvis phantom scanned on a tabletop system. The new method reduced average reconstruction errors (relative to a reference scan) from 2.5% to 1.8%, and significantly improved visualization of low contrast objects. In total, 24 projections were simulated with an AcurosCTS execution time of 22 sec/projection using an 8-core computer. We have ported AcurosCTS to the GPU, and current run-times are approximately 4 sec/projection using two GPU's running in parallel.

Comparative modeling without implicit sequence alignments.

PubMed

Kolinski, Andrzej; Gront, Dominik

2007-10-01

The number of known protein sequences is about thousand times larger than the number of experimentally solved 3D structures. For more than half of the protein sequences a close or distant structural analog could be identified. The key starting point in a classical comparative modeling is to generate the best possible sequence alignment with a template or templates. With decreasing sequence similarity, the number of errors in the alignments increases and these errors are the main causes of the decreasing accuracy of the molecular models generated. Here we propose a new approach to comparative modeling, which does not require the implicit alignment - the model building phase explores geometric, evolutionary and physical properties of a template (or templates). The proposed method requires prior identification of a template, although the initial sequence alignment is ignored. The model is built using a very efficient reduced representation search engine CABS to find the best possible superposition of the query protein onto the template represented as a 3D multi-featured scaffold. The criteria used include: sequence similarity, predicted secondary structure consistency, local geometric features and hydrophobicity profile. For more difficult cases, the new method qualitatively outperforms existing schemes of comparative modeling. The algorithm unifies de novo modeling, 3D threading and sequence-based methods. The main idea is general and could be easily combined with other efficient modeling tools as Rosetta, UNRES and others.

On systems having Poincaré and Galileo symmetry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Holland, Peter, E-mail: peter.holland@gtc.ox.ac.uk

Using the wave equation in d≥1 space dimensions it is illustrated how dynamical equations may be simultaneously Poincaré and Galileo covariant with respect to different sets of independent variables. This provides a method to obtain dynamics-dependent representations of the kinematical symmetries. When the field is a displacement function both symmetries have a physical interpretation. For d=1 the Lorentz structure is utilized to reveal hitherto unnoticed features of the non-relativistic Chaplygin gas including a relativistic structure with a limiting case that exhibits the Carroll group, and field-dependent symmetries and associated Noether charges. The Lorentz transformations of the potentials naturally associated withmore » the Chaplygin system are given. These results prompt the search for further symmetries and it is shown that the Chaplygin equations support a nonlinear superposition principle. A known spacetime mixing symmetry is shown to decompose into label-time and superposition symmetries. It is shown that a quantum mechanical system in a stationary state behaves as a Chaplygin gas. The extension to d>1 is used to illustrate how the physical significance of the dual symmetries is contingent on the context by showing that Maxwell’s equations exhibit an exact Galileo covariant formulation where Lorentz and gauge transformations are represented by field-dependent symmetries. A natural conceptual and formal framework is provided by the Lagrangian and Eulerian pictures of continuum mechanics.« less

Superposed buckle folding in the eastern Iberian Chain, Spain

NASA Astrophysics Data System (ADS)

Simón, José L.

2004-08-01

The Aliaga area (eastern Iberian Chain) shows large-scale examples of buckle superposition developed during Tertiary folding. In most cases, ENE-trending folds overprint earlier NNW-SSE-trending ones. The resulting structures are mapped, analysed, and genetically classified by comparison with analogue models described by several authors. The following types are found: standard Type 1 (1a: dome-and-basin structure, 1b: unequal-wavelength overprinted folds); modified Type 1 (1c: T-shaped 'joined' folds; 1d: T-shaped 'abutting' folds; 1e: L-shaped folds; 1f: 'snake-like' folds); standard Type 2 (2a: non-cylindrical buckling of earlier axial surfaces involving hinge replacement). Different superposed sets of flexural-slip striations record successive folding episodes in snake-like folds, and hinge replacement in the case of Type 2a superpositions. Types 1 and 2 apparently develop where the earlier folds have interlimb angles over and below 90°, respectively, which fits the results of analogue modelling and theoretical analysis by previous authors. Types 1b and 1d are associated with higher W1/W2 wavelength ratios than Types 1a and 1c. Other controlling factors are viscosity contrast and erosion processes. Specifically, erosion of competent limestone beds in the hinge zone of a NNW-SSE-trending anticline allowed the near-vertical eastern limb to be refolded into snake-like folds.

A systematic methodology for creep master curve construction using the stepped isostress method (SSM): a numerical assessment

NASA Astrophysics Data System (ADS)

Miranda Guedes, Rui

2018-02-01

Long-term creep of viscoelastic materials is experimentally inferred through accelerating techniques based on the time-temperature superposition principle (TTSP) or on the time-stress superposition principle (TSSP). According to these principles, a given property measured for short times at a higher temperature or higher stress level remains the same as that obtained for longer times at a lower temperature or lower stress level, except that the curves are shifted parallel to the horizontal axis, matching a master curve. These procedures enable the construction of creep master curves with short-term experimental tests. The Stepped Isostress Method (SSM) is an evolution of the classical TSSP method. Higher reduction of the required number of test specimens to obtain the master curve is achieved by the SSM technique, since only one specimen is necessary. The classical approach, using creep tests, demands at least one specimen per each stress level to produce a set of creep curves upon which TSSP is applied to obtain the master curve. This work proposes an analytical method to process the SSM raw data. The method is validated using numerical simulations to reproduce the SSM tests based on two different viscoelastic models. One model represents the viscoelastic behavior of a graphite/epoxy laminate and the other represents an adhesive based on epoxy resin.

Conditional generation of an arbitrary superposition of coherent states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Takeoka, Masahiro; Sasaki, Masahide

2007-06-15

We present a scheme to conditionally generate an arbitrary superposition of a pair of coherent states from a squeezed vacuum by means of the modified photon subtraction where a coherent state ancilla and two on/off type detectors are used. We show that, even including realistic imperfections of the detectors, our scheme can generate a target state with a high fidelity. The amplitude of the generated states can be amplified by conditional homodyne detections.

Fast, large-scale hologram calculation in wavelet domain

NASA Astrophysics Data System (ADS)

Shimobaba, Tomoyoshi; Matsushima, Kyoji; Takahashi, Takayuki; Nagahama, Yuki; Hasegawa, Satoki; Sano, Marie; Hirayama, Ryuji; Kakue, Takashi; Ito, Tomoyoshi

2018-04-01

We propose a large-scale hologram calculation using WAvelet ShrinkAge-Based superpositIon (WASABI), a wavelet transform-based algorithm. An image-type hologram calculated using the WASABI method is printed on a glass substrate with the resolution of 65 , 536 × 65 , 536 pixels and a pixel pitch of 1 μm. The hologram calculation time amounts to approximately 354 s on a commercial CPU, which is approximately 30 times faster than conventional methods.

QUANTUM COMPUTING: Quantum Entangled Bits Step Closer to IT.

PubMed

Zeilinger, A

2000-07-21

In contrast to today's computers, quantum computers and information technologies may in future be able to store and transmit information not only in the state "0" or "1," but also in superpositions of the two; information will then be stored and transmitted in entangled quantum states. Zeilinger discusses recent advances toward using this principle for quantum cryptography and highlights studies into the entanglement (or controlled superposition) of several photons, atoms, or ions.

Formation of Large-Amplitude Wave Groups in an Experimental Model Basin

DTIC Science & Technology

2008-08-01

varying parameters, including amplitude, frequency, and signal duration. Superposition of thes finite regular waves produced repeatable wave groups at a...19 Regular Waves 20 Irregular Waves 21 Senix Wave Gages 21 GLRP 23 Instrumentation Calibration and Uncertainty 26 Senix Ultrasonic Wave Gages... signal output from sine wave superposition, two sine waves combined: x] + x2 (top) and x3 + x4 (middle), all four waves (x, + x2 + x, + xA

Modeling decoherence with qubits

NASA Astrophysics Data System (ADS)

Heusler, Stefan; Dür, Wolfgang

2018-03-01

Quantum effects like the superposition principle contradict our experience of daily life. Decoherence can be viewed as a possible explanation why we do not observe quantum superposition states in the macroscopic world. In this article, we use the qubit ansatz to discuss decoherence in the simplest possible model system and propose a visualization for the microscopic origin of decoherence, and the emergence of a so-called pointer basis. Finally, we discuss the possibility of ‘macroscopic’ quantum effects.

Quantum computer games: quantum minesweeper

NASA Astrophysics Data System (ADS)

Gordon, Michal; Gordon, Goren

2010-07-01

The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical minesweeper the goal of the game is to discover all the mines laid out on a board without triggering them, in the quantum version there are several classical boards in superposition. The goal is to know the exact quantum state, i.e. the precise layout of all the mines in all the superposed classical boards. The player can perform three types of measurement: a classical measurement that probabilistically collapses the superposition; a quantum interaction-free measurement that can detect a mine without triggering it; and an entanglement measurement that provides non-local information. The application of the concepts taught by quantum minesweeper to one-way quantum computing are also presented.

On the Mixing of Single and Opposed Rows of Jets With a Confined Crossflow

NASA Technical Reports Server (NTRS)

Holdeman, James D.; Clisset, James R.; Moder, Jeffrey P.; Lear, William E.

2006-01-01

The primary objectives of this study were 1) to demonstrate that contour plots could be made using the data interface in the NASA GRC jet-in-crossflow (JIC) spreadsheet, and 2) to investigate the suitability of using superposition for the case of opposed rows of jets with their centerlines in-line. The current report is similar to NASA/TM-2005-213137 but the "basic" effects of a confined JIC that are shown in profile plots there are shown as contour plots in this report, and profile plots for opposed rows of aligned jets are presented here using both symmetry and superposition models. Although superposition was found to be suitable for most cases of opposed rows of jets with jet centerlines in-line, the calculation procedure in the JIC spreadsheet was not changed and it still uses the symmetry method for this case, as did all previous publications of the NASA empirical model.

Coherent Control to Prepare an InAs Quantum Dot for Spin-Photon Entanglement

NASA Astrophysics Data System (ADS)

Webster, L. A.; Truex, K.; Duan, L.-M.; Steel, D. G.; Bracker, A. S.; Gammon, D.; Sham, L. J.

2014-03-01

We optically generated an electronic state in a single InAs /GaAs self-assembled quantum dot that is a precursor to the deterministic entanglement of the spin of the electron with an emitted photon in the proposal of W. Yao, R.-B. Liu, and L. J. Sham [Phys. Rev. Lett. 95, 030504 (2005).]. A superposition state is prepared by optical pumping to a pure state followed by an initial pulse. By modulating the subsequent pulse arrival times and precisely controlling them using interferometric measurement of path length differences, we are able to implement a coherent control technique to selectively drive exactly one of the two components of the superposition to the ground state. This optical transition contingent on spin was driven with the same broadband pulses that created the superposition through the use of a two pulse coherent control sequence. A final pulse affords measurement of the coherence of this "preentangled" state.

Oscillatory Dynamics of One-Dimensional Homogeneous Granular Chains

NASA Astrophysics Data System (ADS)

Starosvetsky, Yuli; Jayaprakash, K. R.; Hasan, Md. Arif; Vakakis, Alexander F.

The acoustics of the homogeneous granular chains has been studied extensively both numerically and experimentally in the references cited in the previous chapters. This chapter focuses on the oscillatory behavior of finite dimensional homogeneous granular chains. It is well known that normal vibration modes are the building blocks of the vibrations of linear systems due to the applicability of the principle of superposition. One the other hand, nonlinear theory is deprived of such a general superposition principle (although special cases of nonlinear superpositions do exist), but nonlinear normal modes ‒ NNMs still play an important role in the forced and resonance dynamics of these systems. In their basic definition [1], NNMs were defined as time-periodic nonlinear oscillations of discrete or continuous dynamical systems where all coordinates (degrees-of-freedom) oscillate in-unison with the same frequency; further extensions of this definition have been considered to account for NNMs of systems with internal resonances [2]...

A Simple Encryption Algorithm for Quantum Color Image

NASA Astrophysics Data System (ADS)

Li, Panchi; Zhao, Ya

2017-06-01

In this paper, a simple encryption scheme for quantum color image is proposed. Firstly, a color image is transformed into a quantum superposition state by employing NEQR (novel enhanced quantum representation), where the R,G,B values of every pixel in a 24-bit RGB true color image are represented by 24 single-qubit basic states, and each value has 8 qubits. Then, these 24 qubits are respectively transformed from a basic state into a balanced superposition state by employed the controlled rotation gates. At this time, the gray-scale values of R, G, B of every pixel are in a balanced superposition of 224 multi-qubits basic states. After measuring, the whole image is an uniform white noise, which does not provide any information. Decryption is the reverse process of encryption. The experimental results on the classical computer show that the proposed encryption scheme has better security.

Estimation of annual energy production using dynamic wake meandering in combination with ambient CFD solutions

NASA Astrophysics Data System (ADS)

Hahn, S.; Machefaux, E.; Hristov, Y. V.; Albano, M.; Threadgill, R.

2016-09-01

In the present study, combination of the standalone dynamic wake meandering (DWM) model with Reynolds-averaged Navier-Stokes (RANS) CFD solutions for ambient ABL flows is introduced, and its predictive performance for annual energy production (AEP) is evaluated against Vestas’ SCADA data for six operating wind farms over semi-complex terrains under neutral conditions. The performances of conventional linear and quadratic wake superposition techniques are also compared, together with the in-house implemention of successive hierarchical merging approaches. As compared to our standard procedure based on the Jensen model in WindPRO, the overall results are promising, leading to a significant improvement in AEP accuracy for four of the six sites. While the conventional linear superposition shows the best performance for the improved four sites, the hierarchical square superposition shows the least deteriorated result for the other two sites.

High-dimensional free-space optical communications based on orbital angular momentum coding

NASA Astrophysics Data System (ADS)

Zou, Li; Gu, Xiaofan; Wang, Le

2018-03-01

In this paper, we propose a high-dimensional free-space optical communication scheme using orbital angular momentum (OAM) coding. In the scheme, the transmitter encodes N-bits information by using a spatial light modulator to convert a Gaussian beam to a superposition mode of N OAM modes and a Gaussian mode; The receiver decodes the information through an OAM mode analyser which consists of a MZ interferometer with a rotating Dove prism, a photoelectric detector and a computer carrying out the fast Fourier transform. The scheme could realize a high-dimensional free-space optical communication, and decodes the information much fast and accurately. We have verified the feasibility of the scheme by exploiting 8 (4) OAM modes and a Gaussian mode to implement a 256-ary (16-ary) coding free-space optical communication to transmit a 256-gray-scale (16-gray-scale) picture. The results show that a zero bit error rate performance has been achieved.

Methods for analysis of cracks in three-dimensional solids

NASA Technical Reports Server (NTRS)

Raju, I. S.; Newman, J. C., Jr.

1984-01-01

Various analytical and numerical methods used to evaluate the stress intensity factors for cracks in three-dimensional (3-D) solids are reviewed. Classical exact solutions and many of the approximate methods used in 3-D analyses of cracks are reviewed. The exact solutions for embedded elliptic cracks in infinite solids are discussed. The approximate methods reviewed are the finite element methods, the boundary integral equation (BIE) method, the mixed methods (superposition of analytical and finite element method, stress difference method, discretization-error method, alternating method, finite element-alternating method), and the line-spring model. The finite element method with singularity elements is the most widely used method. The BIE method only needs modeling of the surfaces of the solid and so is gaining popularity. The line-spring model appears to be the quickest way to obtain good estimates of the stress intensity factors. The finite element-alternating method appears to yield the most accurate solution at the minimum cost.

Forward and correctional OFDM-based visible light positioning

NASA Astrophysics Data System (ADS)

Li, Wei; Huang, Zhitong; Zhao, Runmei; He, Peixuan; Ji, Yuefeng

2017-09-01

Visible light positioning (VLP) has attracted much attention in both academic and industrial areas due to the extensive deployment of light-emitting diodes (LEDs) as next-generation green lighting. Generally, the coverage of a single LED lamp is limited, so LED arrays are always utilized to achieve uniform illumination within the large-scale indoor environment. However, in such dense LED deployment scenario, the superposition of the light signals becomes an important challenge for accurate VLP. To solve this problem, we propose a forward and correctional orthogonal frequency division multiplexing (OFDM)-based VLP (FCO-VLP) scheme with low complexity in generating and processing of signals. In the first forward procedure of FCO-VLP, an initial position is obtained by the trilateration method based on OFDM-subcarriers. The positioning accuracy will be further improved in the second correctional procedure based on the database of reference points. As demonstrated in our experiments, our approach yields an improved average positioning error of 4.65 cm and an enhanced positioning accuracy by 24.2% compared with trilateration method.

Interpretation and mapping of gypsy moth defoilation from ERTS (LANDSAT)-1 temporal composites

NASA Technical Reports Server (NTRS)

Mcmurtry, G. J.; Petersen, G. W. (Principal Investigator); Kowalik, W. S.

1975-01-01

The author has identified the following significant results. Photointerpretation of temporally composited color Diazo transparencies of ERTS(LANDSAT) images is a practical method for detecting and locating levels of widespread defoliation. ERTS 9 x 9 inch images are essentially orthographic and are produced at a nearly constant 1:1,000,000 scale. This allows direct superposition of scenes for temporal composites. ERTS coverage provides a sweeping 180 km (110 mile) wide view, permitting one interpreter to rapidly delineate defoliation in an area requiring days and weeks of work by aerial surveys or computerized processing. Defoliation boundaries can be located on the images within maximum errors on the order of hundreds of meters. The enhancement process is much less expensive than aerial surveys or computerized processing. Maps produced directly from interpretation are manageable working products. The 18 day periodic coverage of ERTS is not frequent enough to replace aerial survey mapping because defoliation and refoliation move as waves.

Probing finite coarse-grained virtual Feynman histories with sequential weak values

NASA Astrophysics Data System (ADS)

Georgiev, Danko; Cohen, Eliahu

2018-05-01

Feynman's sum-over-histories formulation of quantum mechanics has been considered a useful calculational tool in which virtual Feynman histories entering into a coherent quantum superposition cannot be individually measured. Here we show that sequential weak values, inferred by consecutive weak measurements of projectors, allow direct experimental probing of individual virtual Feynman histories, thereby revealing the exact nature of quantum interference of coherently superposed histories. Because the total sum of sequential weak values of multitime projection operators for a complete set of orthogonal quantum histories is unity, complete sets of weak values could be interpreted in agreement with the standard quantum mechanical picture. We also elucidate the relationship between sequential weak values of quantum histories with different coarse graining in time and establish the incompatibility of weak values for nonorthogonal quantum histories in history Hilbert space. Bridging theory and experiment, the presented results may enhance our understanding of both weak values and quantum histories.

Quantum adiabatic machine learning

NASA Astrophysics Data System (ADS)

Pudenz, Kristen L.; Lidar, Daniel A.

2013-05-01

We develop an approach to machine learning and anomaly detection via quantum adiabatic evolution. This approach consists of two quantum phases, with some amount of classical preprocessing to set up the quantum problems. In the training phase we identify an optimal set of weak classifiers, to form a single strong classifier. In the testing phase we adiabatically evolve one or more strong classifiers on a superposition of inputs in order to find certain anomalous elements in the classification space. Both the training and testing phases are executed via quantum adiabatic evolution. All quantum processing is strictly limited to two-qubit interactions so as to ensure physical feasibility. We apply and illustrate this approach in detail to the problem of software verification and validation, with a specific example of the learning phase applied to a problem of interest in flight control systems. Beyond this example, the algorithm can be used to attack a broad class of anomaly detection problems.

Dyadic Green's function of a cluster of spheres.

PubMed

Moneda, Angela P; Chrissoulidis, Dimitrios P

2007-11-01

The electric dyadic Green's function (dGf) of a cluster of spheres is obtained by application of the superposition principle, dyadic algebra, and the indirect mode-matching method. The analysis results in a set of linear equations for the unknown, vector, wave amplitudes of the dGf; that set is solved by truncation and matrix inversion. The theory is exact in the sense that no simplifying assumptions are made in the analytical steps leading to the dGf, and it is general in the sense that any number, position, size and electrical properties can be considered for the spheres that cluster together. The point source can be anywhere, even within one of the spheres. Energy conservation, reciprocity, and other tests prove that this solution is correct. Numerical results are presented for an electric Hertz dipole radiating in the presence of an array of rexolite spheres, which manifests lensing and beam-forming capabilities.

Generation and tooth contact analysis of spiral bevel gears with predesigned parabolic functions of transmission errors

NASA Technical Reports Server (NTRS)

Litvin, Faydor L.; Lee, Hong-Tao

1989-01-01

A new approach for determination of machine-tool settings for spiral bevel gears is proposed. The proposed settings provide a predesigned parabolic function of transmission errors and the desired location and orientation of the bearing contact. The predesigned parabolic function of transmission errors is able to absorb piece-wise linear functions of transmission errors that are caused by the gear misalignment and reduce gear noise. The gears are face-milled by head cutters with conical surfaces or surfaces of revolution. A computer program for simulation of meshing, bearing contact and determination of transmission errors for misaligned gear has been developed.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miliordos, Evangelos; Aprà, Edoardo; Xantheas, Sotiris S.

We establish a new estimate for the binding energy between two benzene molecules in the parallel-displaced (PD) conformation by systematically converging (i) the intra- and intermolecular geometry at the minimum, (ii) the expansion of the orbital basis set, and (iii) the level of electron correlation. The calculations were performed at the second-order Møller–Plesset perturbation (MP2) and the coupled cluster including singles, doubles, and a perturbative estimate of triples replacement [CCSD(T)] levels of electronic structure theory. At both levels of theory, by including results corrected for basis set superposition error (BSSE), we have estimated the complete basis set (CBS) limit bymore » employing the family of Dunning’s correlation-consistent polarized valence basis sets. The largest MP2 calculation was performed with the cc-pV6Z basis set (2772 basis functions), whereas the largest CCSD(T) calculation was with the cc-pV5Z basis set (1752 basis functions). The cluster geometries were optimized with basis sets up to quadruple-ζ quality, observing that both its intra- and intermolecular parts have practically converged with the triple-ζ quality sets. The use of converged geometries was found to play an important role for obtaining accurate estimates for the CBS limits. Our results demonstrate that the binding energies with the families of the plain (cc-pVnZ) and augmented (aug-cc-pVnZ) sets converge [within <0.01 kcal/mol for MP2 and <0.15 kcal/mol for CCSD(T)] to the same CBS limit. In addition, the average of the uncorrected and BSSE-corrected binding energies was found to converge to the same CBS limit much faster than either of the two constituents (uncorrected or BSSE-corrected binding energies). Due to the fact that the family of augmented basis sets (especially for the larger sets) causes serious linear dependency problems, the plain basis sets (for which no linear dependencies were found) are deemed as a more efficient and straightforward path for obtaining an accurate CBS limit. We considered extrapolations of the uncorrected (ΔE) and BSSE-corrected (ΔE cp) binding energies, their average value (ΔE ave), as well as the average of the latter over the plain and augmented sets (Δ~E ave) with the cardinal number of the basis set n. Our best estimate of the CCSD(T)/CBS limit for the π–π binding energy in the PD benzene dimer is D e = -2.65 ± 0.02 kcal/mol. The best CCSD(T)/cc-pV5Z calculated value is -2.62 kcal/mol, just 0.03 kcal/mol away from the CBS limit. For comparison, the MP2/CBS limit estimate is -5.00 ± 0.01 kcal/mol, demonstrating a 90% overbinding with respect to CCSD(T). Finally, the spin-component-scaled (SCS) MP2 variant was found to closely reproduce the CCSD(T) results for each basis set, while scaled opposite spin (SOS) MP2 yielded results that are too low when compared to CCSD(T).« less

The challenges in defining and measuring diagnostic error.

PubMed

Zwaan, Laura; Singh, Hardeep

2015-06-01

Diagnostic errors have emerged as a serious patient safety problem but they are hard to detect and complex to define. At the research summit of the 2013 Diagnostic Error in Medicine 6th International Conference, we convened a multidisciplinary expert panel to discuss challenges in defining and measuring diagnostic errors in real-world settings. In this paper, we synthesize these discussions and outline key research challenges in operationalizing the definition and measurement of diagnostic error. Some of these challenges include 1) difficulties in determining error when the disease or diagnosis is evolving over time and in different care settings, 2) accounting for a balance between underdiagnosis and overaggressive diagnostic pursuits, and 3) determining disease diagnosis likelihood and severity in hindsight. We also build on these discussions to describe how some of these challenges can be addressed while conducting research on measuring diagnostic error.

Assessing Suturing Skills in a Self-Guided Learning Setting: Absolute Symmetry Error

ERIC Educational Resources Information Center

Brydges, Ryan; Carnahan, Heather; Dubrowski, Adam

2009-01-01

Directed self-guidance, whereby trainees independently practice a skill-set in a structured setting, may be an effective technique for novice training. Currently, however, most evaluation methods require an expert to be present during practice. The study aim was to determine if absolute symmetry error, a clinically important measure that can be…

Virtual occlusal definition for orthognathic surgery.

PubMed

Liu, X J; Li, Q Q; Zhang, Z; Li, T T; Xie, Z; Zhang, Y

2016-03-01

Computer-assisted surgical simulation is being used increasingly in orthognathic surgery. However, occlusal definition is still undertaken using model surgery with subsequent digitization via surface scanning or cone beam computed tomography. A software tool has been developed and a workflow set up in order to achieve a virtual occlusal definition. The results of a validation study carried out on 60 models of normal occlusion are presented. Inter- and intra-user correlation tests were used to investigate the reproducibility of the manual setting point procedure. The errors between the virtually set positions (test) and the digitized manually set positions (gold standard) were compared. The consistency in virtual set positions performed by three individual users was investigated by one way analysis of variance test. Inter- and intra-observer correlation coefficients for manual setting points were all greater than 0.95. Overall, the median error between the test and the gold standard positions was 1.06mm. Errors did not differ among teeth (F=0.371, P>0.05). The errors were not significantly different from 1mm (P>0.05). There were no significant differences in the errors made by the three independent users (P>0.05). In conclusion, this workflow for virtual occlusal definition was found to be reliable and accurate. Copyright © 2015 International Association of Oral and Maxillofacial Surgeons. Published by Elsevier Ltd. All rights reserved.

Comparison of community and hospital pharmacists' attitudes and behaviors on medication error disclosure to the patient: A pilot study.

PubMed

Kim, ChungYun; Mazan, Jennifer L; Quiñones-Boex, Ana C

To determine pharmacists' attitudes and behaviors on medication errors and their disclosure and to compare community and hospital pharmacists on such views. An online questionnaire was developed from previous studies on physicians' disclosure of errors. Questionnaire items included demographics, environment, personal experiences, and attitudes on medication errors and the disclosure process. An invitation to participate along with the link to the questionnaire was electronically distributed to members of two Illinois pharmacy associations. A follow-up reminder was sent 4 weeks after the original message. Data were collected for 3 months, and statistical analyses were performed with the use of IBM SPSS version 22.0. The overall response rate was 23.3% (n = 422). The average employed respondent was a 51-year-old white woman with a BS Pharmacy degree working in a hospital pharmacy as a clinical staff member. Regardless of practice settings, pharmacist respondents agreed that medication errors were inevitable and that a disclosure process is necessary. Respondents from community and hospital settings were further analyzed to assess any differences. Community pharmacist respondents were more likely to agree that medication errors were inevitable and that pharmacists should address the patient's emotions when disclosing an error. Community pharmacist respondents were also more likely to agree that the health care professional most closely involved with the error should disclose the error to the patient and thought that it was the pharmacists' responsibility to disclose the error. Hospital pharmacist respondents were more likely to agree that it was important to include all details in a disclosure process and more likely to disagree on putting a "positive spin" on the event. Regardless of practice setting, responding pharmacists generally agreed that errors should be disclosed to patients. There were, however, significant differences in their attitudes and behaviors depending on their particular practice setting. Copyright © 2017 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nomura, Yasunori; Salzetta, Nico; Sanches, Fabio

We study the Hilbert space structure of classical spacetimes under the assumption that entanglement in holographic theories determines semiclassical geometry. We show that this simple assumption has profound implications; for example, a superposition of classical spacetimes may lead to another classical spacetime. Despite its unconventional nature, this picture admits the standard interpretation of superpositions of well-defined semiclassical spacetimes in the limit that the number of holographic degrees of freedom becomes large. We illustrate these ideas using a model for the holographic theory of cosmological spacetimes.

Complex Microfluidic Systems Architectures and Applications to Micropower Generation

DTIC Science & Technology

2010-07-07

signal. Images are recorded via an Hamamatsu Orca camera and processed with Matlab. The observed results show the ability of the micromixer to distribute...Generator was produced. References [1] F. Bottausci, C. Cardonne, C. Meinhart, and I. Mezić. An ultrashort mixing length micromixer : The shear superposition... micromixer . Lab on a Chip, 7(3):396–398, 2007. [2] F. Bottausci, I. Mezić, C.D. Meinhart, and C. Cardonne. Mixing in the shear superposition

Dynamic-compliance and viscosity of PET and PEN

NASA Astrophysics Data System (ADS)

Weick, Brian L.

2016-05-01

Complex dynamic-compliance and in-phase dynamic-viscosity data are presented and analyzed for PET and PEN advanced polyester substrates used for magnetic tapes. Frequency-temperature superposition is used to predict long-term behavior. Temperature and frequency ranges for the primary glass transition and secondary transitions are discussed and compared for PET and PEN. Shift factors from frequency-temperature superposition are used to determine activation energies for the transitions, and WLF parameters are determined for the polyester substrates.

Dynamic-compliance and viscosity of PET and PEN

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weick, Brian L.

Complex dynamic-compliance and in-phase dynamic-viscosity data are presented and analyzed for PET and PEN advanced polyester substrates used for magnetic tapes. Frequency-temperature superposition is used to predict long-term behavior. Temperature and frequency ranges for the primary glass transition and secondary transitions are discussed and compared for PET and PEN. Shift factors from frequency-temperature superposition are used to determine activation energies for the transitions, and WLF parameters are determined for the polyester substrates.

Squeezing effects applied in nonclassical superposition states for quantum nanoelectronic circuits

NASA Astrophysics Data System (ADS)

Choi, Jeong Ryeol

2017-06-01

Quantum characteristics of a driven series RLC nanoelectronic circuit whose capacitance varies with time are studied using an invariant operator method together with a unitary transformation approach. In particular, squeezing effects and nonclassical properties of a superposition state composed of two displaced squeezed number states of equal amplitude, but 180° out of phase, are investigated in detail. We applied our developments to a solvable specific case obtained from a suitable choice of time-dependent parameters. The pattern of mechanical oscillation of the amount of charges stored in the capacitor, which are initially displaced, has exhibited more or less distortion due to the influence of the time-varying parameters of the system. We have analyzed squeezing effects of the system from diverse different angles and such effects are illustrated for better understanding. It has been confirmed that the degree of squeezing is not constant, but varies with time depending on specific situations. We have found that quantum interference occurs whenever the two components of the superposition meet together during the time evolution of the probability density. This outcome signifies the appearance of nonclassical features of the system. Nonclassicality of dynamical systems can be a potential resource necessary for realizing quantum information technique. Indeed, such nonclassical features of superposition states are expected to play a key role in upcoming information science which has attracted renewed attention recently.

Superposition rheology.

PubMed

Dhont, J K; Wagner, N J

2001-02-01

The interpretation of superposition rheology data is still a matter of debate due to lack of understanding of viscoelastic superposition response on a microscopic level. So far, only phenomenological approaches have been described, which do not capture the shear induced microstructural deformation, which is responsible for the viscoelastic behavior to the superimposed flow. Experimentally there are indications that there is a fundamental difference between the viscoelastic response to an orthogonally and a parallel superimposed shear flow. We present theoretical predictions, based on microscopic considerations, for both orthogonal and parallel viscoelastic response functions for a colloidal system of attractive particles near their gas-liquid critical point. These predictions extend to values of the stationary shear rate where the system is nonlinearly perturbed, and are based on considerations on the colloidal particle level. The difference in response to orthogonal and parallel superimposed shear flow can be understood entirely in terms of microstructural distortion, where the anisotropy of the microstructure under shear flow conditions is essential. In accordance with experimental observations we find pronounced negative values for response functions in case of parallel superposition for an intermediate range of frequencies, provided that microstructure is nonlinearly perturbed by the stationary shear component. For the critical colloidal systems considered here, the Kramers-Kronig relations for the superimposed response functions are found to be valid. It is argued, however, that the Kramers-Kronig relations may be violated for systems where the stationary shear flow induces a considerable amount of new microstructure.

Detecting and overcoming systematic errors in genome-scale phylogenies.

PubMed

Rodríguez-Ezpeleta, Naiara; Brinkmann, Henner; Roure, Béatrice; Lartillot, Nicolas; Lang, B Franz; Philippe, Hervé

2007-06-01

Genome-scale data sets result in an enhanced resolution of the phylogenetic inference by reducing stochastic errors. However, there is also an increase of systematic errors due to model violations, which can lead to erroneous phylogenies. Here, we explore the impact of systematic errors on the resolution of the eukaryotic phylogeny using a data set of 143 nuclear-encoded proteins from 37 species. The initial observation was that, despite the impressive amount of data, some branches had no significant statistical support. To demonstrate that this lack of resolution is due to a mutual annihilation of phylogenetic and nonphylogenetic signals, we created a series of data sets with slightly different taxon sampling. As expected, these data sets yielded strongly supported but mutually exclusive trees, thus confirming the presence of conflicting phylogenetic and nonphylogenetic signals in the original data set. To decide on the correct tree, we applied several methods expected to reduce the impact of some kinds of systematic error. Briefly, we show that (i) removing fast-evolving positions, (ii) recoding amino acids into functional categories, and (iii) using a site-heterogeneous mixture model (CAT) are three effective means of increasing the ratio of phylogenetic to nonphylogenetic signal. Finally, our results allow us to formulate guidelines for detecting and overcoming phylogenetic artefacts in genome-scale phylogenetic analyses.

Mitigating errors caused by interruptions during medication verification and administration: interventions in a simulated ambulatory chemotherapy setting.

PubMed

Prakash, Varuna; Koczmara, Christine; Savage, Pamela; Trip, Katherine; Stewart, Janice; McCurdie, Tara; Cafazzo, Joseph A; Trbovich, Patricia

2014-11-01

Nurses are frequently interrupted during medication verification and administration; however, few interventions exist to mitigate resulting errors, and the impact of these interventions on medication safety is poorly understood. The study objectives were to (A) assess the effects of interruptions on medication verification and administration errors, and (B) design and test the effectiveness of targeted interventions at reducing these errors. The study focused on medication verification and administration in an ambulatory chemotherapy setting. A simulation laboratory experiment was conducted to determine interruption-related error rates during specific medication verification and administration tasks. Interventions to reduce these errors were developed through a participatory design process, and their error reduction effectiveness was assessed through a postintervention experiment. Significantly more nurses committed medication errors when interrupted than when uninterrupted. With use of interventions when interrupted, significantly fewer nurses made errors in verifying medication volumes contained in syringes (16/18; 89% preintervention error rate vs 11/19; 58% postintervention error rate; p=0.038; Fisher's exact test) and programmed in ambulatory pumps (17/18; 94% preintervention vs 11/19; 58% postintervention; p=0.012). The rate of error commission significantly decreased with use of interventions when interrupted during intravenous push (16/18; 89% preintervention vs 6/19; 32% postintervention; p=0.017) and pump programming (7/18; 39% preintervention vs 1/19; 5% postintervention; p=0.017). No statistically significant differences were observed for other medication verification tasks. Interruptions can lead to medication verification and administration errors. Interventions were highly effective at reducing unanticipated errors of commission in medication administration tasks, but showed mixed effectiveness at reducing predictable errors of detection in medication verification tasks. These findings can be generalised and adapted to mitigate interruption-related errors in other settings where medication verification and administration are required. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

Mitigating errors caused by interruptions during medication verification and administration: interventions in a simulated ambulatory chemotherapy setting

PubMed Central

Prakash, Varuna; Koczmara, Christine; Savage, Pamela; Trip, Katherine; Stewart, Janice; McCurdie, Tara; Cafazzo, Joseph A; Trbovich, Patricia

2014-01-01

Background Nurses are frequently interrupted during medication verification and administration; however, few interventions exist to mitigate resulting errors, and the impact of these interventions on medication safety is poorly understood. Objective The study objectives were to (A) assess the effects of interruptions on medication verification and administration errors, and (B) design and test the effectiveness of targeted interventions at reducing these errors. Methods The study focused on medication verification and administration in an ambulatory chemotherapy setting. A simulation laboratory experiment was conducted to determine interruption-related error rates during specific medication verification and administration tasks. Interventions to reduce these errors were developed through a participatory design process, and their error reduction effectiveness was assessed through a postintervention experiment. Results Significantly more nurses committed medication errors when interrupted than when uninterrupted. With use of interventions when interrupted, significantly fewer nurses made errors in verifying medication volumes contained in syringes (16/18; 89% preintervention error rate vs 11/19; 58% postintervention error rate; p=0.038; Fisher's exact test) and programmed in ambulatory pumps (17/18; 94% preintervention vs 11/19; 58% postintervention; p=0.012). The rate of error commission significantly decreased with use of interventions when interrupted during intravenous push (16/18; 89% preintervention vs 6/19; 32% postintervention; p=0.017) and pump programming (7/18; 39% preintervention vs 1/19; 5% postintervention; p=0.017). No statistically significant differences were observed for other medication verification tasks. Conclusions Interruptions can lead to medication verification and administration errors. Interventions were highly effective at reducing unanticipated errors of commission in medication administration tasks, but showed mixed effectiveness at reducing predictable errors of detection in medication verification tasks. These findings can be generalised and adapted to mitigate interruption-related errors in other settings where medication verification and administration are required. PMID:24906806

An exploration of Australian hospital pharmacists' attitudes to patient safety.

PubMed

Lalor, Daniel J; Chen, Timothy F; Walpola, Ramesh; George, Rachel A; Ashcroft, Darren M; Fois, Romano A

2015-02-01

To explore the attitudes of Australian hospital pharmacists towards patient safety in their work settings. A safety climate questionnaire was administered to all 2347 active members of the Society of Hospital Pharmacists of Australia in 2010. Part of the survey elicited free-text comments about patient safety, error and incident reporting. The comments were subjected to thematic analysis to determine the attitudes held by respondents in relation to patient safety and its quality management in their work settings. Two hundred and ten (210) of 643 survey respondents provided comments on safety and quality issues related to their work settings. The responses contained a number of dominant themes including issues of workforce and working conditions, incident reporting systems, the response when errors occur, the presence or absence of a blame culture, hospital management support for safety initiatives, openness about errors and the value of teamwork. A number of pharmacists described the development of a mature patient-safety culture - one that is open about reporting errors and active in reducing their occurrence. Others described work settings in which a culture of blame persists, stifling error reporting and ultimately compromising patient safety. Australian hospital pharmacists hold a variety of attitudes that reflect diverse workplace cultures towards patient safety, error and incident reporting. This study has provided an insight into these attitudes and the actions that are needed to improve the patient-safety culture within Australian hospital pharmacy work settings. © 2014 Royal Pharmaceutical Society.

Arrhenius-kinetics evidence for quantum tunneling in microbial "social" decision rates.

PubMed

Clark, Kevin B

2010-11-01

Social-like bacteria, fungi and protozoa communicate chemical and behavioral signals to coordinate their specializations into an ordered group of individuals capable of fitter ecological performance. Examples of microbial "social" behaviors include sporulation and dispersion, kin recognition and nonclonal or paired reproduction. Paired reproduction by ciliates is believed to involve intra- and intermate selection through pheromone-stimulated "courting" rituals. Such social maneuvering minimizes survival-reproduction tradeoffs while sorting superior mates from inferior ones, lowering the vertical spread of deleterious genes in geographically constricted populations and possibly promoting advantageous genetic innovations. In a previous article, I reported findings that the heterotrich Spirostomum ambiguum can out-complete mating rivals in simulated social trials by learning behavioral heuristics which it then employs to store and select sets of altruistic and deceptive signaling strategies. Frequencies of strategy use typically follow Maxwell-Boltzmann (MB), Fermi-Dirac (FD) or Bose-Einstein (BE) statistical distributions. For ciliates most adept at social decision making, a brief classical MB computational phase drives signaling behavior into a later quantum BE computational phase that condenses or favors the selection of a single fittest strategy. Appearance of the network analogue of BE condensation coincides with Hebbian-like trial-and-error learning and is consistent with the idea that cells behave as heat engines, where loss of energy associated with specific cellular machinery critical for mating decisions effectively reduces the temperature of intracellular enzymes cohering into weak Fröhlich superposition. I extend these findings by showing the rates at which ciliates switch serial behavioral strategies agree with principles of chemical reactions exhibiting linear and nonlinear Arrhenius kinetics during respective classical and quantum computations. Nonlinear Arrhenius kinetics in ciliate decision making suggest transitions from one signaling strategy to another result from a computational analogue of quantum tunneling in social information processing.

Characterization of relief printing

NASA Astrophysics Data System (ADS)

Liu, Xing; Chen, Lin; Ortiz-Segovia, Maria-Valezzka; Ferwerda, James; Allebach, Jan

2014-03-01

Relief printing technology developed by Océ allows the superposition of several layers of colorant on different types of media which creates a variation of the surface height defined by the input to the printer. Evaluating the reproduction accuracy of distinct surface characteristics is of great importance to the application of the relief printing system. Therefore, it is necessary to develop quality metrics to evaluate the relief process. In this paper, we focus on the third dimension of relief printing, i.e. height information. To achieve this goal, we define metrics and develop models that aim to evaluate relief prints in two aspects: overall fidelity and surface finish. To characterize the overall fidelity, three metrics are calculated: Modulation Transfer Function (MTF), difference and root-mean-squared error (RMSE) between the input height map and scanned height map, and print surface angle accuracy. For the surface finish property, we measure the surface roughness, generate surface normal maps and develop a light reflection model that serves as a simulation of the differences between ideal prints and real prints that may be perceived by human observers. Three sets of test targets are designed and printed by the Océ relief printer prototypes for the calculation of the above metrics: (i) twisted target, (ii) sinusoidal wave target, and (iii) ramp target. The results provide quantitative evaluations of the printing quality in the third dimension, and demonstrate that the height of relief prints is reproduced accurately with respect to the input design. The factors that affect the printing quality include: printing direction, frequency and amplitude of the input signal, shape of relief prints. Besides the above factors, there are two additional aspects that influence the viewing experience of relief prints: lighting condition and viewing angle.

Raman spectroscopy study and first-principles calculations of the interaction between nucleic acid bases and carbon nanotubes.

PubMed

Stepanian, Stepan G; Karachevtsev, Maksym V; Glamazda, Alexander Yu; Karachevtsev, Victor A; Adamowicz, L

2009-04-16

In this work, we have used Raman spectroscopy and quantum chemical methods (MP2 and DFT) to study the interactions between nucleic acid bases (NABs) and single-walled carbon nanotubes (SWCNT). We found that the appearance of the interaction between the nanotubes and the NABs is accompanied by a spectral shift of the high-frequency component of the SWCNT G band in the Raman spectrum to a lower frequency region. The value of this shift varies from 0.7 to 1.3 cm(-1) for the metallic nanotubes and from 2.1 to 3.2 cm(-1) for the semiconducting nanotubes. Calculations of the interaction energies between the NABs and a fragment of the zigzag(10,0) carbon nanotube performed at the MP2/6-31++G(d,p)[NABs atoms]|6-31G(d)[nanotube atoms] level of theory while accounting for the basis set superposition error during geometry optimization allowed us to order the NABs according to the increasing interaction energy value. The order is: guanine (-67.1 kJ mol(-1)) > adenine (-59.0 kJ mol(-1)) > cytosine (-50.3 kJ mol(-1)) approximately = thymine (-50.2 kJ mol(-1)) > uracil (-44.2 kJ mol(-1)). The MP2 equilibrium structures and the interaction energies were used as reference points in the evaluation of the ability of various functionals in the DFT method to predict those structures and energies. We showed that the M05, MPWB1K, and MPW1B95 density functionals are capable of correctly predicting the SWCNT-NAB geometries but not the interaction energies, while the M05-2X functional is capable of correctly predicting both the geometries and the interaction energies.

Deprotonation effect of tetrahydrofuran-2-carbonitrile buffer gas dopant in ion mobility spectrometry.

PubMed

Fernandez-Maestre, Roberto; Meza-Morelos, Dairo; Wu, Ching

2016-06-15

When dopants are introduced into the buffer gas of an ion mobility spectrometer, spectra are simplified due to charge competition. We used electrospray ionization to inject tetrahydrofuran-2-carbonitrile (F, 2-furonitrile or 2-furancarbonitrile) as a buffer gas dopant into an ion mobility spectrometer coupled to a quadrupole mass spectrometer. Density functional theory was used for theoretical calculations of dopant-ion interaction energies and proton affinities, using the hybrid functional X3LYP/6-311++(d,p) with the Gaussian 09 program that accounts for the basis set superposition error; analytes structures and theoretical calculations with Gaussian were used to explain the behavior of the analytes upon interaction with F. When F was used as a dopant at concentrations below 1.5 mmol m(-3) in the buffer gas, ions were not observed for α-amino acids due to charge competition with the dopant; this deprotonation capability arises from the production of a dimer with a high formation energy that stabilized the positive charge and created steric hindrance that deterred the equilibrium with analyte ions. F could not completely strip other compounds of their charge because they either showed steric hindrance at the charge site that deterred the approach of the dopant (2,4-lutidine, and DTBP), formed intramolecular bonds that stabilized the positive charge (atenolol), had high proton affinity (2,4-lutidine, DTBP, valinol and atenolol), or were inherently ionic (tetraalkylammonium ions). This selective deprotonation suggests the use of F to simplify spectra of complex mixtures in ion mobility and mass spectrometry in metabolomics, proteomics and other studies that generate complex spectra with thousands of peaks. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Effects of a descending lithospheric slab on yield estimates of underground nuclear tests. Final technical report, 8 Mar 88-31 Aug 90

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cormier, V.F.; Kim, W.; Mandal, B.

A method for computing seismic wavefields in a high-frequency approximation is proposed based on the integration of the kinematic ray tracing equations and a new set of differential equations for the dynamic properties of the wavefront, which the authors call the vicinity ray tracing (VRT) equations. These equations are directly obtained from the Hamiltonian in ray centered coordinates, using no paraxial approximations. This system is comparable to the standard dynamic ray tracing (DRT) system, but it is specified by fewer equations (four versus eight in 3-D) and only requires the specification of velocity and its first spacial derivative along amore » ray. The VRT equations describe the trajectory of a ray in ray centered coordinates of a reference ray. Quantities obtained from vicinity ray tracing can be used to determine wavefront curvature, geometric spreading, travel time to a receiver near the reference ray, and the KMAH index of the reference ray with greater numerical precision than is possible by differencing kinematically traced rays. Since second spatial derivatives of velocity are not required by the new technique, parameterization of the medium is simplified, and reflection and transmission of beams can be calculated by applying Snell's law to both vicinity and central rays. Conversation relations between VRT and DRT can be used to determine the paraxial vicinity of DRT, in which the errors of the paraxial approximations of DRT remain small. Because no paraxial approximations are made, the superposition of the Gaussian beams define from the vicinity rays should exhibit a much slower breakdown in accuracy as the scale length of the medium given by V/Delta v approaches the beamwidth.« less

QUANTIFYING OBSERVATIONAL PROJECTION EFFECTS USING MOLECULAR CLOUD SIMULATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beaumont, Christopher N.; Offner, Stella S.R.; Shetty, Rahul

2013-11-10

The physical properties of molecular clouds are often measured using spectral-line observations, which provide the only probes of the clouds' velocity structure. It is hard, though, to assess whether and to what extent intensity features in position-position-velocity (PPV) space correspond to 'real' density structures in position-position-position (PPP) space. In this paper, we create synthetic molecular cloud spectral-line maps of simulated molecular clouds, and present a new technique for measuring the reality of individual PPV structures. Using a dendrogram algorithm, we identify hierarchical structures in both PPP and PPV space. Our procedure projects density structures identified in PPP space into correspondingmore » intensity structures in PPV space and then measures the geometric overlap of the projected structures with structures identified from the synthetic observation. The fractional overlap between a PPP and PPV structure quantifies how well the synthetic observation recovers information about the three-dimensional structure. Applying this machinery to a set of synthetic observations of CO isotopes, we measure how well spectral-line measurements recover mass, size, velocity dispersion, and virial parameter for a simulated star-forming region. By disabling various steps of our analysis, we investigate how much opacity, chemistry, and gravity affect measurements of physical properties extracted from PPV cubes. For the simulations used here, which offer a decent, but not perfect, match to the properties of a star-forming region like Perseus, our results suggest that superposition induces a ∼40% uncertainty in masses, sizes, and velocity dispersions derived from {sup 13}CO (J = 1-0). As would be expected, superposition and confusion is worst in regions where the filling factor of emitting material is large. The virial parameter is most affected by superposition, such that estimates of the virial parameter derived from PPV and PPP information typically disagree by a factor of ∼2. This uncertainty makes it particularly difficult to judge whether gravitational or kinetic energy dominate a given region, since the majority of virial parameter measurements fall within a factor of two of the equipartition level α ∼ 2.« less

Mechanical and electromagnetic induction of protection against oxidative stress.

PubMed

Di Carlo, A L; White, N C; Litovitz, T A

2001-01-01

Cells and tissues can be protected against a potentially lethal stress by first exposing them to a brief dose of the same or different stress. This "pre-conditioning" phenomenon has been documented in many models of protection against oxidative stress, including ischemia/reperfusion and ultraviolet (UV) light exposure. Stimuli which induce this protective response include heat, chemicals, brief ischemia, and electromagnetic (EM) field exposures. We report here that constant mechanical vibration pre-conditions chick embryos, protecting them during subsequent stress from hypoxia or UV light exposure. Continuously mechanically vibrated embryos (60 Hz, 1 g (32 ft/s2), 20 min) exhibited nearly double the survival (67.5%, P < 0.001) after subsequent hypoxia as compared to non-vibrated controls (37.6%). As a second set of experiments, embryos were vibrated and then exposed to UV light stress. Those embryos that were vibrated prior to UV had nearly double the survival 3 h after UV exposure (66%, P < 0.001) as compared to controls (35%). The degree of protection, however, was dependent on the constancy of the vibration amplitude. When vibration was turned on and off at 1-s intervals throughout exposure, no increase in hypoxia protection was noted. For 50 s on/off vibration intervals, however, hypoxia protection comparable to continuous vibration was obtained. In contrast, random, inconstant mechanical vibration did not induce protection against subsequent UV exposure. These data suggest that to be an effective pre-conditioning agent, mechanical vibration must have a degree of temporally constancy (on/off intervals of greater than 1 s). Further experiments in both models (hypoxia and UV) indicated an interaction between vibration and EM field-induced protection. Vibration-induced hypoxia protection was inhibited by superposition of a random EM noise field (previously shown to inhibit EM field-induced protection). In addition, EM field-induced UV protection was inhibited by the superposition of random mechanical vibration. Thus, the superposition of either vibrational or EM noise during pre-conditioning virtually eliminated protection against hypoxia and UV. This link between EM field exposures and mechanical vibration is consistent with the hypothesis that cells sense these stimuli via a similar mechanism involving counter ion displacement.

Rivers and valleys of Pennsylvania, revisited

NASA Astrophysics Data System (ADS)

Morisawa, Marie

1989-09-01

The 1889 paper by William Morris Davis on the "Rivers and Valleys of Pennsylvania" is a landmark in the history of geomorphology. It was in this manuscript that he set forth what came to be known as the Davisian system of landscape. It is important to understand that Davis' interpretation of landforms was restricted by the geologic paradigms of his day. Uniformitarianism was strongly entrenched and Darwin's theory of evolution had become popularly accepted. The concept of the landmass Appalachia and then current theories on mountain building affected the approach that Davis took in hypothesizing the origin and development of the Folded Appalachian drainage. All of these geologic precepts influenced the formulation and explanation of his theories. In his exposition he adapted, synthesized and embellished on ideas he derived from fellow geologists such as Gilbert, Dutton, Powell, and McGee. A number of the concepts he proposed in the 1889 paper quickly became the bases for geomorphic studies by others: the cycles of river erosion and landscape evolution and the peneplain (here called base level erosion). The cycle of erosion became the model for subsequent geomorphic analyses, and peneplain hunting became a popular sport for geomorphologists. Davis' hypothesis of the origin and development of Pennsylvanian drainage stimulated subsequent discussion and further hypotheses by others. In fact, many of the later theories were refinements and/or elaborations of ideas mentioned in this paper of Davis. He proposed the origin of the drainage as consequent streams, then antecedence, superposition, headward extension of divides by piracy, erosion along lines of weaknesses (faults, easily erodible beds) through resistant ridges and normal fluvial erosion. Thus, the hypotheses of regional superposition (Johnson), extended consequents (Ruedemann), consequents and local superposition (Meyerhoff and Olmstead), the utilization of structural weaknesses in development of transverse drainage (Thompson; Meyerhoff; Oberlander, among others), and migration of divides (Thompson), all had been suggested by Davis in 1889. Although the concepts of erosion cycles and peneplaination have waned in popularity in recent geomorphic research, the principles of formation of water and wind gaps, headward migration of divides, stream piracy and adjustment to streams to structure, so clearly and minutely explained in his 1889 publication, are still viable today.

A Comparison of Forecast Error Generators for Modeling Wind and Load Uncertainty

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Ning; Diao, Ruisheng; Hafen, Ryan P.

2013-12-18

This paper presents four algorithms to generate random forecast error time series, including a truncated-normal distribution model, a state-space based Markov model, a seasonal autoregressive moving average (ARMA) model, and a stochastic-optimization based model. The error time series are used to create real-time (RT), hour-ahead (HA), and day-ahead (DA) wind and load forecast time series that statistically match historically observed forecasting data sets, used for variable generation integration studies. A comparison is made using historical DA load forecast and actual load values to generate new sets of DA forecasts with similar stoical forecast error characteristics. This paper discusses and comparesmore » the capabilities of each algorithm to preserve the characteristics of the historical forecast data sets.« less

Superposition Principle in Auger Recombination of Charged and Neutral Multicarrier States in Semiconductor Quantum Dots

DOE PAGES

Wu, Kaifeng; Lim, Jaehoon; Klimov, Victor I.

2017-07-19

Application of colloidal semiconductor quantum dots (QDs) in optical and optoelectronic devices is often complicated by unintentional generation of extra charges, which opens fast nonradiative Auger recombination pathways whereby the recombination energy of an exciton is quickly transferred to the extra carrier(s) and ultimately dissipated as heat. Previous studies of Auger recombination have primarily focused on neutral and, more recently, negatively charged multicarrier states. Auger dynamics of positively charged species remains more poorly explored due to difficulties in creating, stabilizing, and detecting excess holes in the QDs. Here we apply photochemical doping to prepare both negatively and positively charged CdSe/CdSmore » QDs with two distinct core/shell interfacial profiles (“sharp” versus “smooth”). Using neutral and charged QD samples we evaluate Auger lifetimes of biexcitons, negative and positive trions (an exciton with an extra electron or a hole, respectively), and multiply negatively charged excitons. Using these measurements, we demonstrate that Auger decay of both neutral and charged multicarrier states can be presented as a superposition of independent elementary three-particle Auger events. As one of the manifestations of the superposition principle, we observe that the biexciton Auger decay rate can be presented as a sum of the Auger rates for independent negative and positive trion pathways. Furthermore, by comparing the measurements on the QDs with the “sharp” versus “smooth” interfaces, we also find that while affecting the absolute values of Auger lifetimes, manipulation of the shape of the confinement potential does not lead to violation of the superposition principle, which still allows us to accurately predict the biexciton Auger lifetimes based on the measured negative and positive trion dynamics. Our findings indicate considerable robustness of the superposition principle as applied to Auger decay of charged and neutral multicarrier states, suggesting its generality to quantum-confined nanocrystals of arbitrary compositions and complexities.« less

Superposition Principle in Auger Recombination of Charged and Neutral Multicarrier States in Semiconductor Quantum Dots.

PubMed

Wu, Kaifeng; Lim, Jaehoon; Klimov, Victor I

2017-08-22

Application of colloidal semiconductor quantum dots (QDs) in optical and optoelectronic devices is often complicated by unintentional generation of extra charges, which opens fast nonradiative Auger recombination pathways whereby the recombination energy of an exciton is quickly transferred to the extra carrier(s) and ultimately dissipated as heat. Previous studies of Auger recombination have primarily focused on neutral and, more recently, negatively charged multicarrier states. Auger dynamics of positively charged species remains more poorly explored due to difficulties in creating, stabilizing, and detecting excess holes in the QDs. Here we apply photochemical doping to prepare both negatively and positively charged CdSe/CdS QDs with two distinct core/shell interfacial profiles ("sharp" versus "smooth"). Using neutral and charged QD samples we evaluate Auger lifetimes of biexcitons, negative and positive trions (an exciton with an extra electron or a hole, respectively), and multiply negatively charged excitons. Using these measurements, we demonstrate that Auger decay of both neutral and charged multicarrier states can be presented as a superposition of independent elementary three-particle Auger events. As one of the manifestations of the superposition principle, we observe that the biexciton Auger decay rate can be presented as a sum of the Auger rates for independent negative and positive trion pathways. By comparing the measurements on the QDs with the "sharp" versus "smooth" interfaces, we also find that while affecting the absolute values of Auger lifetimes, manipulation of the shape of the confinement potential does not lead to violation of the superposition principle, which still allows us to accurately predict the biexciton Auger lifetimes based on the measured negative and positive trion dynamics. These findings indicate considerable robustness of the superposition principle as applied to Auger decay of charged and neutral multicarrier states, suggesting its generality to quantum-confined nanocrystals of arbitrary compositions and complexities.

Diagnostic Errors in Ambulatory Care: Dimensions and Preventive Strategies

ERIC Educational Resources Information Center

Singh, Hardeep; Weingart, Saul N.

2009-01-01

Despite an increasing focus on patient safety in ambulatory care, progress in understanding and reducing diagnostic errors in this setting lag behind many other safety concerns such as medication errors. To explore the extent and nature of diagnostic errors in ambulatory care, we identified five dimensions of ambulatory care from which errors may…

Online interactive analysis of protein structure ensembles with Bio3D-web.

PubMed

Skjærven, Lars; Jariwala, Shashank; Yao, Xin-Qiu; Grant, Barry J

2016-11-15

Bio3D-web is an online application for analyzing the sequence, structure and conformational heterogeneity of protein families. Major functionality is provided for identifying protein structure sets for analysis, their alignment and refined structure superposition, sequence and structure conservation analysis, mapping and clustering of conformations and the quantitative comparison of their predicted structural dynamics. Bio3D-web is based on the Bio3D and Shiny R packages. All major browsers are supported and full source code is available under a GPL2 license from http://thegrantlab.org/bio3d-web CONTACT: bjgrant@umich.edu or lars.skjarven@uib.no. © The Author 2016. Published by Oxford University Press.

High-Multiplicity Lead-Lead Interactions at 158 GeV/c per nucleon

NASA Technical Reports Server (NTRS)

Deines-Jones, P.; Cherry, M. L.; Dabrowska, A.; Holynski, R.; Jones, W. V.; Kolganova, E. D.; Kudzia, D.; Nilsen, B. S.; Olszewski, A.; Pozharova, E. A.;

On the Use of Accelerated Test Methods for Characterization of Advanced Composite Materials

NASA Technical Reports Server (NTRS)

Gates, Thomas S.

2003-01-01

A rational approach to the problem of accelerated testing for material characterization of advanced polymer matrix composites is discussed. The experimental and analytical methods provided should be viewed as a set of tools useful in the screening of material systems for long-term engineering properties in aerospace applications. Consideration is given to long-term exposure in extreme environments that include elevated temperature, reduced temperature, moisture, oxygen, and mechanical load. Analytical formulations useful for predictive models that are based on the principles of time-based superposition are presented. The need for reproducible mechanisms, indicator properties, and real-time data are outlined as well as the methodologies for determining specific aging mechanisms.

Eshelby's problem of a spherical inclusion eccentrically embedded in a finite spherical body

PubMed Central

He, Q.-C.

2017-01-01

Resorting to the superposition principle, the solution of Eshelby's problem of a spherical inclusion located eccentrically inside a finite spherical domain is obtained in two steps: (i) the solution to the problem of a spherical inclusion in an infinite space; (ii) the solution to the auxiliary problem of the corresponding finite spherical domain subjected to appropriate boundary conditions. Moreover, a set of functions called the sectional and harmonic deviators are proposed and developed to work out the auxiliary solution in a series form, including the displacement and Eshelby tensor fields. The analytical solutions are explicitly obtained and illustrated when the geometric and physical parameters and the boundary condition are specified. PMID:28293141

On improvement of the series convergence in the problem of the vibrations of orhotropic rectangular prism

NASA Astrophysics Data System (ADS)

Lyashko, A. D.

2017-11-01

A new analytical presentation of the solution for steady-state oscillations of orthotopic rectangular prism is found. The corresponding infinite system of linear algebraic equations has been deduced by the superposition method. A countable set of precise eigenfrequencies and elementary eigenforms is found. The identities are found which make it possible to improve the convergence of all the infinite series in the solution of the problem. All the infinite series in presentation of solution are analytically summed up. Numerical calculations of stresses in the rectangular orthotropic prism with a uniform along the border and harmonic in time load on two opposite faces have been performed.

Java application for the superposition T-matrix code to study the optical properties of cosmic dust aggregates

NASA Astrophysics Data System (ADS)

Halder, P.; Chakraborty, A.; Deb Roy, P.; Das, H. S.

2014-09-01

In this paper, we report the development of a java application for the Superposition T-matrix code, JaSTA (Java Superposition T-matrix App), to study the light scattering properties of aggregate structures. It has been developed using Netbeans 7.1.2, which is a java integrated development environment (IDE). The JaSTA uses double precession superposition codes for multi-sphere clusters in random orientation developed by Mackowski and Mischenko (1996). It consists of a graphical user interface (GUI) in the front hand and a database of related data in the back hand. Both the interactive GUI and database package directly enable a user to model by self-monitoring respective input parameters (namely, wavelength, complex refractive indices, grain size, etc.) to study the related optical properties of cosmic dust (namely, extinction, polarization, etc.) instantly, i.e., with zero computational time. This increases the efficiency of the user. The database of JaSTA is now created for a few sets of input parameters with a plan to create a large database in future. This application also has an option where users can compile and run the scattering code directly for aggregates in GUI environment. The JaSTA aims to provide convenient and quicker data analysis of the optical properties which can be used in different fields like planetary science, atmospheric science, nano science, etc. The current version of this software is developed for the Linux and Windows platform to study the light scattering properties of small aggregates which will be extended for larger aggregates using parallel codes in future. Catalogue identifier: AETB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AETB_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 571570 No. of bytes in distributed program, including test data, etc.: 120226886 Distribution format: tar.gz Programming language: Java, Fortran95. Computer: Any Windows or Linux systems capable of hosting a java runtime environment, java3D and fortran95 compiler; Developed on 2.40 GHz Intel Core i3. Operating system: Any Windows or Linux systems capable of hosting a java runtime environment, java3D and fortran95 compiler. RAM: Ranging from a few Mbytes to several Gbytes, depending on the input parameters. Classification: 1.3. External routines: jfreechart-1.0.14 [1] (free plotting library for java), j3d-jre-1.5.2 [2] (3D visualization). Nature of problem: Optical properties of cosmic dust aggregates. Solution method: Java application based on Mackowski and Mischenko's Superposition T-Matrix code. Restrictions: The program is designed for single processor systems. Additional comments: The distribution file for this program is over 120 Mbytes and therefore is not delivered directly when Download or Email is requested. Instead a html file giving details of how the program can be obtained is sent. Running time: Ranging from few minutes to several hours, depending on the input parameters. References: [1] http://www.jfree.org/index.html [2] https://java3d.java.net/

Demonstration of qubit operations below a rigorous fault tolerance threshold with gate set tomography

DOE PAGES

Blume-Kohout, Robin; Gamble, John King; Nielsen, Erik; ...

2017-02-15

Quantum information processors promise fast algorithms for problems inaccessible to classical computers. But since qubits are noisy and error-prone, they will depend on fault-tolerant quantum error correction (FTQEC) to compute reliably. Quantum error correction can protect against general noise if—and only if—the error in each physical qubit operation is smaller than a certain threshold. The threshold for general errors is quantified by their diamond norm. Until now, qubits have been assessed primarily by randomized benchmarking, which reports a different error rate that is not sensitive to all errors, and cannot be compared directly to diamond norm thresholds. Finally, we usemore » gate set tomography to completely characterize operations on a trapped-Yb +-ion qubit and demonstrate with greater than 95% confidence that they satisfy a rigorous threshold for FTQEC (diamond norm ≤6.7 × 10 -4).« less

Demonstration of qubit operations below a rigorous fault tolerance threshold with gate set tomography

PubMed Central

Blume-Kohout, Robin; Gamble, John King; Nielsen, Erik; Rudinger, Kenneth; Mizrahi, Jonathan; Fortier, Kevin; Maunz, Peter

2017-01-01

Quantum information processors promise fast algorithms for problems inaccessible to classical computers. But since qubits are noisy and error-prone, they will depend on fault-tolerant quantum error correction (FTQEC) to compute reliably. Quantum error correction can protect against general noise if—and only if—the error in each physical qubit operation is smaller than a certain threshold. The threshold for general errors is quantified by their diamond norm. Until now, qubits have been assessed primarily by randomized benchmarking, which reports a different error rate that is not sensitive to all errors, and cannot be compared directly to diamond norm thresholds. Here we use gate set tomography to completely characterize operations on a trapped-Yb+-ion qubit and demonstrate with greater than 95% confidence that they satisfy a rigorous threshold for FTQEC (diamond norm ≤6.7 × 10−4). PMID:28198466

Demonstration of qubit operations below a rigorous fault tolerance threshold with gate set tomography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blume-Kohout, Robin; Gamble, John King; Nielsen, Erik

Quantum information processors promise fast algorithms for problems inaccessible to classical computers. But since qubits are noisy and error-prone, they will depend on fault-tolerant quantum error correction (FTQEC) to compute reliably. Quantum error correction can protect against general noise if—and only if—the error in each physical qubit operation is smaller than a certain threshold. The threshold for general errors is quantified by their diamond norm. Until now, qubits have been assessed primarily by randomized benchmarking, which reports a different error rate that is not sensitive to all errors, and cannot be compared directly to diamond norm thresholds. Finally, we usemore » gate set tomography to completely characterize operations on a trapped-Yb +-ion qubit and demonstrate with greater than 95% confidence that they satisfy a rigorous threshold for FTQEC (diamond norm ≤6.7 × 10 -4).« less

Verifying Parentage and Confirming Identity in Blackberry with a Fingerprinting Set

USDA-ARS?s Scientific Manuscript database

Parentage and identity confirmation is an important aspect of clonally propagated crops outcrossing. Potential errors resulting misidentification include off-type pollination events, labeling errors, or sports of clones. DNA fingerprinting sets are an excellent solution to quickly identify off-type ...

Medication administration errors from a nursing viewpoint: a formal consensus of definition and scenarios using a Delphi technique.

PubMed

Shawahna, Ramzi; Masri, Dina; Al-Gharabeh, Rawan; Deek, Rawan; Al-Thayba, Lama; Halaweh, Masa

2016-02-01

To develop and achieve formal consensus on a definition of medication administration errors and scenarios that should or should not be considered as medication administration errors in hospitalised patient settings. Medication administration errors occur frequently in hospitalised patient settings. Currently, there is no formal consensus on a definition of medication administration errors or scenarios that should or should not be considered as medication administration errors. This was a descriptive study using Delphi technique. A panel of experts (n = 50) recruited from major hospitals, nursing schools and universities in Palestine took part in the study. Three Delphi rounds were followed to achieve consensus on a proposed definition of medication administration errors and a series of 61 scenarios representing potential medication administration error situations formulated into a questionnaire. In the first Delphi round, key contact nurses' views on medication administration errors were explored. In the second Delphi round, consensus was achieved to accept the proposed definition of medication administration errors and to include 36 (59%) scenarios and exclude 1 (1·6%) as medication administration errors. In the third Delphi round, consensus was achieved to consider further 14 (23%) and exclude 2 (3·3%) as medication administration errors while the remaining eight (13·1%) were considered equivocal. Of the 61 scenarios included in the Delphi process, experts decided to include 50 scenarios as medication administration errors, exclude three scenarios and include or exclude eight scenarios depending on the individual clinical situation. Consensus on a definition and scenarios representing medication administration errors can be achieved using formal consensus techniques. Researchers should be aware that using different definitions of medication administration errors, inclusion or exclusion of medication administration error situations could significantly affect the rate of medication administration errors reported in their studies. Consensual definitions and medication administration error situations can be used in future epidemiology studies investigating medication administration errors in hospitalised patient settings which may permit and promote direct comparisons of different studies. © 2015 John Wiley & Sons Ltd.

Bias in error estimation when using cross-validation for model selection.

PubMed

Varma, Sudhir; Simon, Richard

2006-02-23

Cross-validation (CV) is an effective method for estimating the prediction error of a classifier. Some recent articles have proposed methods for optimizing classifiers by choosing classifier parameter values that minimize the CV error estimate. We have evaluated the validity of using the CV error estimate of the optimized classifier as an estimate of the true error expected on independent data. We used CV to optimize the classification parameters for two kinds of classifiers; Shrunken Centroids and Support Vector Machines (SVM). Random training datasets were created, with no difference in the distribution of the features between the two classes. Using these "null" datasets, we selected classifier parameter values that minimized the CV error estimate. 10-fold CV was used for Shrunken Centroids while Leave-One-Out-CV (LOOCV) was used for the SVM. Independent test data was created to estimate the true error. With "null" and "non null" (with differential expression between the classes) data, we also tested a nested CV procedure, where an inner CV loop is used to perform the tuning of the parameters while an outer CV is used to compute an estimate of the error. The CV error estimate for the classifier with the optimal parameters was found to be a substantially biased estimate of the true error that the classifier would incur on independent data. Even though there is no real difference between the two classes for the "null" datasets, the CV error estimate for the Shrunken Centroid with the optimal parameters was less than 30% on 18.5% of simulated training data-sets. For SVM with optimal parameters the estimated error rate was less than 30% on 38% of "null" data-sets. Performance of the optimized classifiers on the independent test set was no better than chance. The nested CV procedure reduces the bias considerably and gives an estimate of the error that is very close to that obtained on the independent testing set for both Shrunken Centroids and SVM classifiers for "null" and "non-null" data distributions. We show that using CV to compute an error estimate for a classifier that has itself been tuned using CV gives a significantly biased estimate of the true error. Proper use of CV for estimating true error of a classifier developed using a well defined algorithm requires that all steps of the algorithm, including classifier parameter tuning, be repeated in each CV loop. A nested CV procedure provides an almost unbiased estimate of the true error.

Maximizing the probability of satisfying the clinical goals in radiation therapy treatment planning under setup uncertainty

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fredriksson, Albin, E-mail: albin.fredriksson@raysearchlabs.com; Hårdemark, Björn; Forsgren, Anders

2015-07-15

Purpose: This paper introduces a method that maximizes the probability of satisfying the clinical goals in intensity-modulated radiation therapy treatments subject to setup uncertainty. Methods: The authors perform robust optimization in which the clinical goals are constrained to be satisfied whenever the setup error falls within an uncertainty set. The shape of the uncertainty set is included as a variable in the optimization. The goal of the optimization is to modify the shape of the uncertainty set in order to maximize the probability that the setup error will fall within the modified set. Because the constraints enforce the clinical goalsmore » to be satisfied under all setup errors within the uncertainty set, this is equivalent to maximizing the probability of satisfying the clinical goals. This type of robust optimization is studied with respect to photon and proton therapy applied to a prostate case and compared to robust optimization using an a priori defined uncertainty set. Results: Slight reductions of the uncertainty sets resulted in plans that satisfied a larger number of clinical goals than optimization with respect to a priori defined uncertainty sets, both within the reduced uncertainty sets and within the a priori, nonreduced, uncertainty sets. For the prostate case, the plans taking reduced uncertainty sets into account satisfied 1.4 (photons) and 1.5 (protons) times as many clinical goals over the scenarios as the method taking a priori uncertainty sets into account. Conclusions: Reducing the uncertainty sets enabled the optimization to find better solutions with respect to the errors within the reduced as well as the nonreduced uncertainty sets and thereby achieve higher probability of satisfying the clinical goals. This shows that asking for a little less in the optimization sometimes leads to better overall plan quality.« less

U.S. Maternally Linked Birth Records May Be Biased for Hispanics and Other Population Groups

PubMed Central

LEISS, JACK K.; GILES, DENISE; SULLIVAN, KRISTIN M.; MATHEWS, RAHEL; SENTELLE, GLENDA; TOMASHEK, KAY M.

2010-01-01

Purpose To advance understanding of linkage error in U.S. maternally linked datasets, and how the error may affect results of studies based on the linked data. Methods North Carolina birth and fetal death records for 1988-1997 were maternally linked (n=1,030,029). The maternal set probability, defined as the probability that all records assigned to the same maternal set do in fact represent events to the same woman, was used to assess differential maternal linkage error across race/ethnic groups. Results Maternal set probabilities were lower for records specifying Asian or Hispanic race/ethnicity, suggesting greater maternal linkage error. The lower probabilities for Hispanics were concentrated in women of Mexican origin who were not born in the United States. Conclusions Differential maternal linkage error may be a source of bias in studies using U.S. maternally linked datasets to make comparisons between Hispanics and other groups or among Hispanic subgroups. Methods to quantify and adjust for this potential bias are needed. PMID:20006273

[Diagnostic Errors in Medicine].

PubMed

Buser, Claudia; Bankova, Andriyana

2015-12-09

The recognition of diagnostic errors in everyday practice can help improve patient safety. The most common diagnostic errors are the cognitive errors, followed by system-related errors and no fault errors. The cognitive errors often result from mental shortcuts, known as heuristics. The rate of cognitive errors can be reduced by a better understanding of heuristics and the use of checklists. The autopsy as a retrospective quality assessment of clinical diagnosis has a crucial role in learning from diagnostic errors. Diagnostic errors occur more often in primary care in comparison to hospital settings. On the other hand, the inpatient errors are more severe than the outpatient errors.

Medication errors in the obstetrics emergency ward in a low resource setting.

PubMed

Kandil, Mohamed; Sayyed, Tarek; Emarh, Mohamed; Ellakwa, Hamed; Masood, Alaa

2012-08-01

To investigate the patterns of medication errors in the obstetric emergency ward in a low resource setting. This prospective observational study included 10,000 women who presented at the obstetric emergency ward, department of Obstetrics and Gynecology, Menofyia University Hospital, Egypt between March and December 2010. All medications prescribed in the emergency ward were monitored for different types of errors. The head nurse in each shift was asked to monitor each pharmacologic order from the moment of prescribing till its administration. Retrospective review of the patients' charts and nurses' notes was carried out by the authors of this paper. Results were tabulated and statistically analyzed. A total of 1976 medication errors were detected. Administration errors were the commonest error reported. Omitted errors ranked second followed by unauthorized and prescription errors. Three administration errors resulted in three Cesareans were performed for fetal distress because of wrong doses of oxytocin infusion. The rest of errors did not cause patients harm but may have lead to an increase in monitoring. Most errors occurred during night shifts. The availability of automated infusion pumps will probably decrease administration errors significantly. There is a need for more obstetricians and nurses during the nightshifts to minimize errors resulting from working under stressful conditions.

Error estimation of deformable image registration of pulmonary CT scans using convolutional neural networks.

PubMed

Eppenhof, Koen A J; Pluim, Josien P W

2018-04-01

Error estimation in nonlinear medical image registration is a nontrivial problem that is important for validation of registration methods. We propose a supervised method for estimation of registration errors in nonlinear registration of three-dimensional (3-D) images. The method is based on a 3-D convolutional neural network that learns to estimate registration errors from a pair of image patches. By applying the network to patches centered around every voxel, we construct registration error maps. The network is trained using a set of representative images that have been synthetically transformed to construct a set of image pairs with known deformations. The method is evaluated on deformable registrations of inhale-exhale pairs of thoracic CT scans. Using ground truth target registration errors on manually annotated landmarks, we evaluate the method's ability to estimate local registration errors. Estimation of full domain error maps is evaluated using a gold standard approach. The two evaluation approaches show that we can train the network to robustly estimate registration errors in a predetermined range, with subvoxel accuracy. We achieved a root-mean-square deviation of 0.51 mm from gold standard registration errors and of 0.66 mm from ground truth landmark registration errors.

Optimal quantum operations at zero energy cost

NASA Astrophysics Data System (ADS)

Chiribella, Giulio; Yang, Yuxiang

2017-08-01

Quantum technologies are developing powerful tools to generate and manipulate coherent superpositions of different energy levels. Envisaging a new generation of energy-efficient quantum devices, here we explore how coherence can be manipulated without exchanging energy with the surrounding environment. We start from the task of converting a coherent superposition of energy eigenstates into another. We identify the optimal energy-preserving operations, both in the deterministic and in the probabilistic scenario. We then design a recursive protocol, wherein a branching sequence of energy-preserving filters increases the probability of success while reaching maximum fidelity at each iteration. Building on the recursive protocol, we construct efficient approximations of the optimal fidelity-probability trade-off, by taking coherent superpositions of the different branches generated by probabilistic filtering. The benefits of this construction are illustrated in applications to quantum metrology, quantum cloning, coherent state amplification, and ancilla-driven computation. Finally, we extend our results to transitions where the input state is generally mixed and we apply our findings to the task of purifying quantum coherence.

Experimental state control by fast non-Abelian holonomic gates with a superconducting qutrit

NASA Astrophysics Data System (ADS)

Danilin, S.; Vepsäläinen, A.; Paraoanu, G. S.

2018-05-01

Quantum state manipulation with gates based on geometric phases acquired during cyclic operations promises inherent fault-tolerance and resilience to local fluctuations in the control parameters. Here we create a general non-Abelian and non-adiabatic holonomic gate acting in the (∣0〉, ∣2〉) subspace of a three-level (qutrit) transmon device fabricated in a fully coplanar design. Experimentally, this is realized by simultaneously coupling the first two transitions by microwave pulses with amplitudes and phases defined such that the condition of parallel transport is fulfilled. We demonstrate the creation of arbitrary superpositions in this subspace by changing the amplitudes of the pulses and the relative phase between them. We use two-photon pulses acting in the holonomic subspace to reveal the coherence of the state created by the geometric gate pulses and to prepare different superposition states. We also test the action of holonomic NOT and Hadamard gates on superpositions in the (| 0> ,| 2> ) subspace.

Four tails problems for dynamical collapse theories

NASA Astrophysics Data System (ADS)

McQueen, Kelvin J.

2015-02-01

The primary quantum mechanical equation of motion entails that measurements typically do not have determinate outcomes, but result in superpositions of all possible outcomes. Dynamical collapse theories (e.g. GRW) supplement this equation with a stochastic Gaussian collapse function, intended to collapse the superposition of outcomes into one outcome. But the Gaussian collapses are imperfect in a way that leaves the superpositions intact. This is the tails problem. There are several ways of making this problem more precise. But many authors dismiss the problem without considering the more severe formulations. Here I distinguish four distinct tails problems. The first (bare tails problem) and second (structured tails problem) exist in the literature. I argue that while the first is a pseudo-problem, the second has not been adequately addressed. The third (multiverse tails problem) reformulates the second to account for recently discovered dynamical consequences of collapse. Finally the fourth (tails problem dilemma) shows that solving the third by replacing the Gaussian with a non-Gaussian collapse function introduces new conflict with relativity theory.

Structural analysis of β-prism lectin from Colocasia esculenta (L.) S chott.

PubMed

Vajravijayan, S; Pletnev, S; Pletnev, V Z; Nandhagopal, N; Gunasekaran, K

2016-10-01

The Mannose-binding β-Prism Colocasia esculenta lectin (β-PCL) was purified from tubers using ion exchange chromatography. The purified β-PCL appeared as a single band of ∼12kDa on SDS-PAGE. β-PCL crystallizes in trigonal space group P3121 and diffracted to a resolution of 2.1Å. The structure was solved using Molecular replacement using Crocus vernus lectin (PDB: 3MEZ) as a model. From the final refined model to an R-factor of 16.5% and an Rfree of 20.4%, it has been observed that the biological unit consists of two β-Prism domains augmented through C-terminals swap over to form one of faces for each domain. Cα superposition of individual domains of β-PCL with individual domains of other related structures and superposition of whole protein structures were carried out. The higher RMS deviation for the superposition of whole structures suggest that β-prism domains assume different orientation in each structure. Copyright © 2016 Elsevier B.V. All rights reserved.

A methodology to find the elementary landscape decomposition of combinatorial optimization problems.

PubMed

Chicano, Francisco; Whitley, L Darrell; Alba, Enrique

2011-01-01

A small number of combinatorial optimization problems have search spaces that correspond to elementary landscapes, where the objective function f is an eigenfunction of the Laplacian that describes the neighborhood structure of the search space. Many problems are not elementary; however, the objective function of a combinatorial optimization problem can always be expressed as a superposition of multiple elementary landscapes if the underlying neighborhood used is symmetric. This paper presents theoretical results that provide the foundation for algebraic methods that can be used to decompose the objective function of an arbitrary combinatorial optimization problem into a sum of subfunctions, where each subfunction is an elementary landscape. Many steps of this process can be automated, and indeed a software tool could be developed that assists the researcher in finding a landscape decomposition. This methodology is then used to show that the subset sum problem is a superposition of two elementary landscapes, and to show that the quadratic assignment problem is a superposition of three elementary landscapes.

Experiments testing macroscopic quantum superpositions must be slow

PubMed Central

Mari, Andrea; De Palma, Giacomo; Giovannetti, Vittorio

2016-01-01

We consider a thought experiment where the preparation of a macroscopically massive or charged particle in a quantum superposition and the associated dynamics of a distant test particle apparently allow for superluminal communication. We give a solution to the paradox which is based on the following fundamental principle: any local experiment, discriminating a coherent superposition from an incoherent statistical mixture, necessarily requires a minimum time proportional to the mass (or charge) of the system. For a charged particle, we consider two examples of such experiments, and show that they are both consistent with the previous limitation. In the first, the measurement requires to accelerate the charge, that can entangle with the emitted photons. In the second, the limitation can be ascribed to the quantum vacuum fluctuations of the electromagnetic field. On the other hand, when applied to massive particles our result provides an indirect evidence for the existence of gravitational vacuum fluctuations and for the possibility of entangling a particle with quantum gravitational radiation. PMID:26959656

Linear and nonlinear mechanical properties of a series of epoxy resins

NASA Technical Reports Server (NTRS)

Curliss, D. B.; Caruthers, J. M.

1987-01-01

The linear viscoelastic properties have been measured for a series of bisphenol-A-based epoxy resins cured with the diamine DDS. The linear viscoelastic master curves were constructed via time-temperature superposition of frequency dependent G-prime and G-double-prime isotherms. The G-double-prime master curves exhibited two sub-Tg transitions. Superposition of isotherms in the glass-to-rubber transition (i.e., alpha) and the beta transition at -60 C was achieved by simple horizontal shifts in the log frequency axis; however, in the region between alpha and beta, superposition could not be effected by simple horizontal shifts along the log frequency axis. The different temperature dependency of the alpha and beta relaxation mechanisms causes a complex response of G-double-prime in the so called alpha-prime region. A novel numerical procedure has been developed to extract the complete relaxation spectra and its temperature dependence from the G-prime and G-double-prime isothermal data in the alpha-prime region.

Quantum test of the equivalence principle for atoms in coherent superposition of internal energy states

PubMed Central

Rosi, G.; D'Amico, G.; Cacciapuoti, L.; Sorrentino, F.; Prevedelli, M.; Zych, M.; Brukner, Č.; Tino, G. M.

2017-01-01

The Einstein equivalence principle (EEP) has a central role in the understanding of gravity and space–time. In its weak form, or weak equivalence principle (WEP), it directly implies equivalence between inertial and gravitational mass. Verifying this principle in a regime where the relevant properties of the test body must be described by quantum theory has profound implications. Here we report on a novel WEP test for atoms: a Bragg atom interferometer in a gravity gradiometer configuration compares the free fall of rubidium atoms prepared in two hyperfine states and in their coherent superposition. The use of the superposition state allows testing genuine quantum aspects of EEP with no classical analogue, which have remained completely unexplored so far. In addition, we measure the Eötvös ratio of atoms in two hyperfine levels with relative uncertainty in the low 10−9, improving previous results by almost two orders of magnitude. PMID:28569742

Automatic superposition of drug molecules based on their common receptor site

NASA Astrophysics Data System (ADS)

Kato, Yuichi; Inoue, Atsushi; Yamada, Miho; Tomioka, Nobuo; Itai, Akiko

1992-10-01

We have prevously developed a new rational method for superposing molecules in terms of submolecular physical and chemical properties, but not in terms of atom positions or chemical structures as has been done in the conventional methods. The program was originally developed for interactive use on a three-dimensional graphic display, providing goodness-of-fit indices on molecular shape, hydrogen bonds, electrostatic interactions and others. Here, we report a new unbiased searching method for the best superposition of molecules, covering all the superposing modes and conformational freedom, as an additional function of the program. The function is based on a novel least-squares method which superposes the expected positions and orientations of hydrogen bonding partners in the receptor that are deduced from both molecules. The method not only gives reliability and reproducibility to the result of the superposition, but also allows us to save labor and time. It is demonstrated that this method is very efficient for finding the correct superposing mode in such systems where hydrogen bonds play important roles.

Curated eutherian third party data gene data sets.

PubMed

Premzl, Marko

2016-03-01

The free available eutherian genomic sequence data sets advanced scientific field of genomics. Of note, future revisions of gene data sets were expected, due to incompleteness of public eutherian genomic sequence assemblies and potential genomic sequence errors. The eutherian comparative genomic analysis protocol was proposed as guidance in protection against potential genomic sequence errors in public eutherian genomic sequences. The protocol was applicable in updates of 7 major eutherian gene data sets, including 812 complete coding sequences deposited in European Nucleotide Archive as curated third party data gene data sets.

SU-E-T-195: Gantry Angle Dependency of MLC Leaf Position Error

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ju, S; Hong, C; Kim, M

Purpose: The aim of this study was to investigate the gantry angle dependency of the multileaf collimator (MLC) leaf position error. Methods: An automatic MLC quality assurance system (AutoMLCQA) was developed to evaluate the gantry angle dependency of the MLC leaf position error using an electronic portal imaging device (EPID). To eliminate the EPID position error due to gantry rotation, we designed a reference maker (RM) that could be inserted into the wedge mount. After setting up the EPID, a reference image was taken of the RM using an open field. Next, an EPID-based picket-fence test (PFT) was performed withoutmore » the RM. These procedures were repeated at every 45° intervals of the gantry angle. A total of eight reference images and PFT image sets were analyzed using in-house software. The average MLC leaf position error was calculated at five pickets (-10, -5, 0, 5, and 10 cm) in accordance with general PFT guidelines using in-house software. This test was carried out for four linear accelerators. Results: The average MLC leaf position errors were within the set criterion of <1 mm (actual errors ranged from -0.7 to 0.8 mm) for all gantry angles, but significant gantry angle dependency was observed in all machines. The error was smaller at a gantry angle of 0° but increased toward the positive direction with gantry angle increments in the clockwise direction. The error reached a maximum value at a gantry angle of 90° and then gradually decreased until 180°. In the counter-clockwise rotation of the gantry, the same pattern of error was observed but the error increased in the negative direction. Conclusion: The AutoMLCQA system was useful to evaluate the MLC leaf position error for various gantry angles without the EPID position error. The Gantry angle dependency should be considered during MLC leaf position error analysis.« less

Improved Quality in Aerospace Testing Through the Modern Design of Experiments

NASA Technical Reports Server (NTRS)

DeLoach, R.

2000-01-01

This paper illustrates how, in the presence of systematic error, the quality of an experimental result can be influenced by the order in which the independent variables are set. It is suggested that in typical experimental circumstances in which systematic errors are significant, the common practice of organizing the set point order of independent variables to maximize data acquisition rate results in a test matrix that fails to produce the highest quality research result. With some care to match the volume of data required to satisfy inference error risk tolerances, it is possible to accept a lower rate of data acquisition and still produce results of higher technical quality (lower experimental error) with less cost and in less time than conventional test procedures, simply by optimizing the sequence in which independent variable levels are set.

Metric Identification and Protocol Development for Characterizing DNAPL Source Zone Architecture and Associated Plume Response

DTIC Science & Technology

2013-09-01

M.4.1. Two-dimensional domains cropped out of three-dimensional numerically generated realizations; (a) 3D PCE-NAPL realizations generated by UTCHEM...165 Figure R.3.2. The absolute error vs relative error scatter plots of pM and gM from SGS data set- 4 using multi-task manifold...error scatter plots of pM and gM from TP/MC data set using multi- task manifold regression

A greedy algorithm for species selection in dimension reduction of combustion chemistry

NASA Astrophysics Data System (ADS)

Hiremath, Varun; Ren, Zhuyin; Pope, Stephen B.

2010-09-01

Computational calculations of combustion problems involving large numbers of species and reactions with a detailed description of the chemistry can be very expensive. Numerous dimension reduction techniques have been developed in the past to reduce the computational cost. In this paper, we consider the rate controlled constrained-equilibrium (RCCE) dimension reduction method, in which a set of constrained species is specified. For a given number of constrained species, the 'optimal' set of constrained species is that which minimizes the dimension reduction error. The direct determination of the optimal set is computationally infeasible, and instead we present a greedy algorithm which aims at determining a 'good' set of constrained species; that is, one leading to near-minimal dimension reduction error. The partially-stirred reactor (PaSR) involving methane premixed combustion with chemistry described by the GRI-Mech 1.2 mechanism containing 31 species is used to test the algorithm. Results on dimension reduction errors for different sets of constrained species are presented to assess the effectiveness of the greedy algorithm. It is shown that the first four constrained species selected using the proposed greedy algorithm produce lower dimension reduction error than constraints on the major species: CH4, O2, CO2 and H2O. It is also shown that the first ten constrained species selected using the proposed greedy algorithm produce a non-increasing dimension reduction error with every additional constrained species; and produce the lowest dimension reduction error in many cases tested over a wide range of equivalence ratios, pressures and initial temperatures.

SU-F-P-18: Development of the Technical Training System for Patient Set-Up Considering Rotational Correction in the Virtual Environment Using Three-Dimensional Computer Graphic Engine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Imura, K; Fujibuchi, T; Hirata, H

Purpose: Patient set-up skills in radiotherapy treatment room have a great influence on treatment effect for image guided radiotherapy. In this study, we have developed the training system for improving practical set-up skills considering rotational correction in the virtual environment away from the pressure of actual treatment room by using three-dimensional computer graphic (3DCG) engine. Methods: The treatment room for external beam radiotherapy was reproduced in the virtual environment by using 3DCG engine (Unity). The viewpoints to perform patient set-up in the virtual treatment room were arranged in both sides of the virtual operable treatment couch to assume actual performancemore » by two clinical staffs. The position errors to mechanical isocenter considering alignment between skin marker and laser on the virtual patient model were displayed by utilizing numerical values expressed in SI units and the directions of arrow marks. The rotational errors calculated with a point on the virtual body axis as the center of each rotation axis for the virtual environment were corrected by adjusting rotational position of the body phantom wound the belt with gyroscope preparing on table in a real space. These rotational errors were evaluated by describing vector outer product operations and trigonometric functions in the script for patient set-up technique. Results: The viewpoints in the virtual environment allowed individual user to visually recognize the position discrepancy to mechanical isocenter until eliminating the positional errors of several millimeters. The rotational errors between the two points calculated with the center point could be efficiently corrected to display the minimum technique mathematically by utilizing the script. Conclusion: By utilizing the script to correct the rotational errors as well as accurate positional recognition for patient set-up technique, the training system developed for improving patient set-up skills enabled individual user to indicate efficient positional correction methods easily.« less

Medication Timing Errors for Parkinson's Disease: Perspectives Held by Caregivers and People with Parkinson's in New Zealand

PubMed Central

Buetow, Stephen; Henshaw, Jenny; Bryant, Linda; O'Sullivan, Deirdre

2010-01-01

Background. Common but seldom published are Parkinson's disease (PD) medication errors involving late, extra, or missed doses. These errors can reduce medication effectiveness and the quality of life of people with PD and their caregivers. Objective. To explore lay perspectives of factors contributing to medication timing errors for PD in hospital and community settings. Design and Methods. This qualitative research purposively sampled individuals with PD, or a proxy of their choice, throughout New Zealand during 2008-2009. Data collection involved 20 semistructured, personal interviews by telephone. A general inductive analysis of the data identified core insights consistent with the study objective. Results. Five themes help to account for possible timing adherence errors by people with PD, their caregivers or professionals. The themes are the abrupt withdrawal of PD medication; wrong, vague or misread instructions; devaluation of the lay role in managing PD medications; deficits in professional knowledge and in caring behavior around PD in formal health care settings; and lay forgetfulness. Conclusions. The results add to the limited published research on medication errors in PD and help to confirm anecdotal experience internationally. They indicate opportunities for professionals and lay people to work together to reduce errors in the timing of medication for PD in hospital and community settings. PMID:20975777

Elementary Green function as an integral superposition of Gaussian beams in inhomogeneous anisotropic layered structures in Cartesian coordinates

NASA Astrophysics Data System (ADS)

Červený, Vlastislav; Pšenčík, Ivan

2017-08-01

Integral superposition of Gaussian beams is a useful generalization of the standard ray theory. It removes some of the deficiencies of the ray theory like its failure to describe properly behaviour of waves in caustic regions. It also leads to a more efficient computation of seismic wavefields since it does not require the time-consuming two-point ray tracing. We present the formula for a high-frequency elementary Green function expressed in terms of the integral superposition of Gaussian beams for inhomogeneous, isotropic or anisotropic, layered structures, based on the dynamic ray tracing (DRT) in Cartesian coordinates. For the evaluation of the superposition formula, it is sufficient to solve the DRT in Cartesian coordinates just for the point-source initial conditions. Moreover, instead of seeking 3 × 3 paraxial matrices in Cartesian coordinates, it is sufficient to seek just 3 × 2 parts of these matrices. The presented formulae can be used for the computation of the elementary Green function corresponding to an arbitrary direct, multiply reflected/transmitted, unconverted or converted, independently propagating elementary wave of any of the three modes, P, S1 and S2. Receivers distributed along or in a vicinity of a target surface may be situated at an arbitrary part of the medium, including ray-theory shadow regions. The elementary Green function formula can be used as a basis for the computation of wavefields generated by various types of point sources (explosive, moment tensor).

A cute and highly contrast-sensitive superposition eye - the diurnal owlfly Libelloides macaronius.

PubMed

Belušič, Gregor; Pirih, Primož; Stavenga, Doekele G

2013-06-01

The owlfly Libelloides macaronius (Insecta: Neuroptera) has large bipartite eyes of the superposition type. The spatial resolution and sensitivity of the photoreceptor array in the dorsofrontal eye part was studied with optical and electrophysiological methods. Using structured illumination microscopy, the interommatidial angle in the central part of the dorsofrontal eye was determined to be Δϕ=1.1 deg. Eye shine measurements with an epi-illumination microscope yielded an effective superposition pupil size of about 300 facets. Intracellular recordings confirmed that all photoreceptors were UV-receptors (λmax=350 nm). The average photoreceptor acceptance angle was 1.8 deg, with a minimum of 1.4 deg. The receptor dynamic range was two log units, and the Hill coefficient of the intensity-response function was n=1.2. The signal-to-noise ratio of the receptor potential was remarkably high and constant across the whole dynamic range (root mean square r.m.s. noise=0.5% Vmax). Quantum bumps could not be observed at any light intensity, indicating low voltage gain. Presumably, the combination of large aperture superposition optics feeding an achromatic array of relatively insensitive receptors with a steep intensity-response function creates a low-noise, high spatial acuity instrument. The sensitivity shift to the UV range reduces the clutter created by clouds within the sky image. These properties of the visual system are optimal for detecting small insect prey as contrasting spots against both clear and cloudy skies.

Quantum Tic-Tac-Toe as Metaphor for Quantum Physics

NASA Astrophysics Data System (ADS)

Goff, Allan; Lehmann, Dale; Siegel, Joel

2004-02-01

Quantum Tic-Tac-Toe is presented as an abstract quantum system derived from the rules of Classical Tic-Tac-Toe. Abstract quantum systems can be constructed from classical systems by the addition of three types of rules; rules of Superposition, rules of Entanglement, and rules of Collapse. This is formally done for Quantum Tic-Tac-Toe. As a part of this construction it is shown that abstract quantum systems can be viewed as an ensemble of classical systems. That is, the state of a quantum game implies a set of simultaneous classical games. The number and evolution of the ensemble of classical games is driven by the superposition, entanglement, and collapse rules. Various aspects and play situations provide excellent metaphors for standard features of quantum mechanics. Several of the more significant metaphors are discussed, including a measurement mechanism, the correspondence principle, Everett's Many Worlds Hypothesis, an ascertainity principle, and spooky action at a distance. Abstract quantum systems also show the consistency of backwards-in-time causality, and the influence on the present of both pasts and futures that never happened. The strongest logical argument against faster-than-light (FTL) phenomena is that since FTL implies backwards-in-time causality, temporal paradox is an unavoidable consequence of FTL; hence FTL is impossible. Since abstract quantum systems support backwards-in-time causality but avoid temporal paradox through pruning of the classical ensemble, it may be that quantum based FTL schemes are possible allowing backwards-in-time causality, but prohibiting temporal paradox.

Effects of errors and gaps in spatial data sets on assessment of conservation progress.

PubMed

Visconti, P; Di Marco, M; Álvarez-Romero, J G; Januchowski-Hartley, S R; Pressey, R L; Weeks, R; Rondinini, C

2013-10-01

Data on the location and extent of protected areas, ecosystems, and species' distributions are essential for determining gaps in biodiversity protection and identifying future conservation priorities. However, these data sets always come with errors in the maps and associated metadata. Errors are often overlooked in conservation studies, despite their potential negative effects on the reported extent of protection of species and ecosystems. We used 3 case studies to illustrate the implications of 3 sources of errors in reporting progress toward conservation objectives: protected areas with unknown boundaries that are replaced by buffered centroids, propagation of multiple errors in spatial data, and incomplete protected-area data sets. As of 2010, the frequency of protected areas with unknown boundaries in the World Database on Protected Areas (WDPA) caused the estimated extent of protection of 37.1% of the terrestrial Neotropical mammals to be overestimated by an average 402.8% and of 62.6% of species to be underestimated by an average 10.9%. Estimated level of protection of the world's coral reefs was 25% higher when using recent finer-resolution data on coral reefs as opposed to globally available coarse-resolution data. Accounting for additional data sets not yet incorporated into WDPA contributed up to 6.7% of additional protection to marine ecosystems in the Philippines. We suggest ways for data providers to reduce the errors in spatial and ancillary data and ways for data users to mitigate the effects of these errors on biodiversity assessments. © 2013 Society for Conservation Biology.

Error sources in passive and active microwave satellite soil moisture over Australia

USDA-ARS?s Scientific Manuscript database

Development of a long-term climate record of soil moisture (SM) involves combining historic and present satellite-retrieved SM data sets. This in turn requires a consistent characterization and deep understanding of the systematic differences and errors in the individual data sets, which vary due to...

Robustness of Type I Error and Power in Set Correlation Analysis of Contingency Tables.

ERIC Educational Resources Information Center

Cohen, Jacob; Nee, John C. M.

1990-01-01

The analysis of contingency tables via set correlation allows the assessment of subhypotheses involving contrast functions of the categories of the nominal scales. The robustness of such methods with regard to Type I error and statistical power was studied via a Monte Carlo experiment. (TJH)

Patient disclosure of medical errors in paediatrics: A systematic literature review

PubMed Central

Koller, Donna; Rummens, Anneke; Le Pouesard, Morgane; Espin, Sherry; Friedman, Jeremy; Coffey, Maitreya; Kenneally, Noah

2016-01-01

Medical errors are common within paediatrics; however, little research has examined the process of disclosing medical errors in paediatric settings. The present systematic review of current research and policy initiatives examined evidence regarding the disclosure of medical errors involving paediatric patients. Peer-reviewed research from a range of scientific journals from the past 10 years is presented, and an overview of Canadian and international policies regarding disclosure in paediatric settings are provided. The purpose of the present review was to scope the existing literature and policy, and to synthesize findings into an integrated and accessible report. Future research priorities and policy implications are then identified. PMID:27429578

Albertian errors in head-mounted displays: I. Choice of eye-point location for a near- or far-field task visualization.

PubMed

Rolland, Jannick; Ha, Yonggang; Fidopiastis, Cali

2004-06-01

A theoretical investigation of rendered depth and angular errors, or Albertian errors, linked to natural eye movements in binocular head-mounted displays (HMDs) is presented for three possible eye-point locations: the center of the entrance pupil, the nodal point, and the center of rotation of the eye. A numerical quantification was conducted for both the pupil and the center of rotation of the eye under the assumption that the user will operate solely in either the near field under an associated instrumentation setting or the far field under a different setting. Under these conditions, the eyes are taken to gaze in the plane of the stereoscopic images. Across conditions, results show that the center of the entrance pupil minimizes rendered angular errors, while the center of rotation minimizes rendered position errors. Significantly, this investigation quantifies that under proper setting of the HMD and correct choice of the eye points, rendered depth and angular errors can be brought to be either negligible or within specification of even the most stringent applications in performance of tasks in either the near field or the far field.

General error analysis in the relationship between free thyroxine and thyrotropin and its clinical relevance.

PubMed

Goede, Simon L; Leow, Melvin Khee-Shing

2013-01-01

This treatise investigates error sources in measurements applicable to the hypothalamus-pituitary-thyroid (HPT) system of analysis for homeostatic set point computation. The hypothalamus-pituitary transfer characteristic (HP curve) describes the relationship between plasma free thyroxine [FT4] and thyrotropin [TSH]. We define the origin, types, causes, and effects of errors that are commonly encountered in TFT measurements and examine how we can interpret these to construct a reliable HP function for set point establishment. The error sources in the clinical measurement procedures are identified and analyzed in relation to the constructed HP model. The main sources of measurement and interpretation uncertainties are (1) diurnal variations in [TSH], (2) TFT measurement variations influenced by timing of thyroid medications, (3) error sensitivity in ranges of [TSH] and [FT4] (laboratory assay dependent), (4) rounding/truncation of decimals in [FT4] which in turn amplify curve fitting errors in the [TSH] domain in the lower [FT4] range, (5) memory effects (rate-independent hysteresis effect). When the main uncertainties in thyroid function tests (TFT) are identified and analyzed, we can find the most acceptable model space with which we can construct the best HP function and the related set point area.

Influence of polygonal wear of railway wheels on the wheel set axle stress

NASA Astrophysics Data System (ADS)

Wu, Xingwen; Chi, Maoru; Wu, Pingbo

2015-11-01

The coupled vehicle/track dynamic model with the flexible wheel set was developed to investigate the effects of polygonal wear on the dynamic stresses of the wheel set axle. In the model, the railway vehicle was modelled by the rigid multibody dynamics. The wheel set was established by the finite element method to analyse the high-frequency oscillation and dynamic stress of wheel set axle induced by the polygonal wear based on the modal stress recovery method. The slab track model was taken into account in which the rail was described by the Timoshenko beam and the three-dimensional solid finite element was employed to establish the concrete slab. Furthermore, the modal superposition method was adopted to calculate the dynamic response of the track. The wheel/rail normal forces and the tangent forces were, respectively, determined by the Hertz nonlinear contact theory and the Shen-Hedrick-Elkins model. Using the coupled vehicle/track dynamic model, the dynamic stresses of wheel set axle with consideration of the ideal polygonal wear and measured polygonal wear were investigated. The results show that the amplitude of wheel/rail normal forces and the dynamic stress of wheel set axle increase as the vehicle speeds rise. Moreover, the impact loads induced by the polygonal wear could excite the resonance of wheel set axle. In the resonance region, the amplitude of the dynamic stress for the wheel set axle would increase considerably comparing with the normal conditions.

Black hole spectroscopy: Systematic errors and ringdown energy estimates

NASA Astrophysics Data System (ADS)

Baibhav, Vishal; Berti, Emanuele; Cardoso, Vitor; Khanna, Gaurav

2018-02-01

The relaxation of a distorted black hole to its final state provides important tests of general relativity within the reach of current and upcoming gravitational wave facilities. In black hole perturbation theory, this phase consists of a simple linear superposition of exponentially damped sinusoids (the quasinormal modes) and of a power-law tail. How many quasinormal modes are necessary to describe waveforms with a prescribed precision? What error do we incur by only including quasinormal modes, and not tails? What other systematic effects are present in current state-of-the-art numerical waveforms? These issues, which are basic to testing fundamental physics with distorted black holes, have hardly been addressed in the literature. We use numerical relativity waveforms and accurate evolutions within black hole perturbation theory to provide some answers. We show that (i) a determination of the fundamental l =m =2 quasinormal frequencies and damping times to within 1% or better requires the inclusion of at least the first overtone, and preferably of the first two or three overtones; (ii) a determination of the black hole mass and spin with precision better than 1% requires the inclusion of at least two quasinormal modes for any given angular harmonic mode (ℓ , m ). We also improve on previous estimates and fits for the ringdown energy radiated in the various multipoles. These results are important to quantify theoretical (as opposed to instrumental) limits in parameter estimation accuracy and tests of general relativity allowed by ringdown measurements with high signal-to-noise ratio gravitational wave detectors.

Is flat fielding safe for precision CCD astronomy?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baumer, Michael; Davis, Christopher P.; Roodman, Aaron

The ambitious goals of precision cosmology with wide-field optical surveys such as the Dark Energy Survey (DES) and the Large Synoptic Survey Telescope (LSST) demand precision CCD astronomy as their foundation. This in turn requires an understanding of previously uncharacterized sources of systematic error in CCD sensors, many of which manifest themselves as static effective variations in pixel area. Such variation renders a critical assumption behind the traditional procedure of flat fielding—that a sensor's pixels comprise a uniform grid—invalid. In this work, we present a method to infer a curl-free model of a sensor's underlying pixel grid from flat-field images,more » incorporating the superposition of all electrostatic sensor effects—both known and unknown—present in flat-field data. We use these pixel grid models to estimate the overall impact of sensor systematics on photometry, astrometry, and PSF shape measurements in a representative sensor from the Dark Energy Camera (DECam) and a prototype LSST sensor. Applying the method to DECam data recovers known significant sensor effects for which corrections are currently being developed within DES. For an LSST prototype CCD with pixel-response non-uniformity (PRNU) of 0.4%, we find the impact of "improper" flat fielding on these observables is negligible in nominal .7'' seeing conditions. Furthermore, these errors scale linearly with the PRNU, so for future LSST production sensors, which may have larger PRNU, our method provides a way to assess whether pixel-level calibration beyond flat fielding will be required.« less

Is flat fielding safe for precision CCD astronomy?

DOE PAGES

Baumer, Michael; Davis, Christopher P.; Roodman, Aaron

2017-07-06

The ambitious goals of precision cosmology with wide-field optical surveys such as the Dark Energy Survey (DES) and the Large Synoptic Survey Telescope (LSST) demand precision CCD astronomy as their foundation. This in turn requires an understanding of previously uncharacterized sources of systematic error in CCD sensors, many of which manifest themselves as static effective variations in pixel area. Such variation renders a critical assumption behind the traditional procedure of flat fielding—that a sensor's pixels comprise a uniform grid—invalid. In this work, we present a method to infer a curl-free model of a sensor's underlying pixel grid from flat-field images,more » incorporating the superposition of all electrostatic sensor effects—both known and unknown—present in flat-field data. We use these pixel grid models to estimate the overall impact of sensor systematics on photometry, astrometry, and PSF shape measurements in a representative sensor from the Dark Energy Camera (DECam) and a prototype LSST sensor. Applying the method to DECam data recovers known significant sensor effects for which corrections are currently being developed within DES. For an LSST prototype CCD with pixel-response non-uniformity (PRNU) of 0.4%, we find the impact of "improper" flat fielding on these observables is negligible in nominal .7'' seeing conditions. Furthermore, these errors scale linearly with the PRNU, so for future LSST production sensors, which may have larger PRNU, our method provides a way to assess whether pixel-level calibration beyond flat fielding will be required.« less

A model-based spike sorting algorithm for removing correlation artifacts in multi-neuron recordings.

PubMed

Pillow, Jonathan W; Shlens, Jonathon; Chichilnisky, E J; Simoncelli, Eero P

2013-01-01

We examine the problem of estimating the spike trains of multiple neurons from voltage traces recorded on one or more extracellular electrodes. Traditional spike-sorting methods rely on thresholding or clustering of recorded signals to identify spikes. While these methods can detect a large fraction of the spikes from a recording, they generally fail to identify synchronous or near-synchronous spikes: cases in which multiple spikes overlap. Here we investigate the geometry of failures in traditional sorting algorithms, and document the prevalence of such errors in multi-electrode recordings from primate retina. We then develop a method for multi-neuron spike sorting using a model that explicitly accounts for the superposition of spike waveforms. We model the recorded voltage traces as a linear combination of spike waveforms plus a stochastic background component of correlated Gaussian noise. Combining this measurement model with a Bernoulli prior over binary spike trains yields a posterior distribution for spikes given the recorded data. We introduce a greedy algorithm to maximize this posterior that we call "binary pursuit". The algorithm allows modest variability in spike waveforms and recovers spike times with higher precision than the voltage sampling rate. This method substantially corrects cross-correlation artifacts that arise with conventional methods, and substantially outperforms clustering methods on both real and simulated data. Finally, we develop diagnostic tools that can be used to assess errors in spike sorting in the absence of ground truth.

A Model-Based Spike Sorting Algorithm for Removing Correlation Artifacts in Multi-Neuron Recordings

PubMed Central

Chichilnisky, E. J.; Simoncelli, Eero P.

2013-01-01

We examine the problem of estimating the spike trains of multiple neurons from voltage traces recorded on one or more extracellular electrodes. Traditional spike-sorting methods rely on thresholding or clustering of recorded signals to identify spikes. While these methods can detect a large fraction of the spikes from a recording, they generally fail to identify synchronous or near-synchronous spikes: cases in which multiple spikes overlap. Here we investigate the geometry of failures in traditional sorting algorithms, and document the prevalence of such errors in multi-electrode recordings from primate retina. We then develop a method for multi-neuron spike sorting using a model that explicitly accounts for the superposition of spike waveforms. We model the recorded voltage traces as a linear combination of spike waveforms plus a stochastic background component of correlated Gaussian noise. Combining this measurement model with a Bernoulli prior over binary spike trains yields a posterior distribution for spikes given the recorded data. We introduce a greedy algorithm to maximize this posterior that we call “binary pursuit”. The algorithm allows modest variability in spike waveforms and recovers spike times with higher precision than the voltage sampling rate. This method substantially corrects cross-correlation artifacts that arise with conventional methods, and substantially outperforms clustering methods on both real and simulated data. Finally, we develop diagnostic tools that can be used to assess errors in spike sorting in the absence of ground truth. PMID:23671583

Sustained sensorimotor control as intermittent decisions about prediction errors: computational framework and application to ground vehicle steering.

PubMed

Markkula, Gustav; Boer, Erwin; Romano, Richard; Merat, Natasha

2018-06-01

A conceptual and computational framework is proposed for modelling of human sensorimotor control and is exemplified for the sensorimotor task of steering a car. The framework emphasises control intermittency and extends on existing models by suggesting that the nervous system implements intermittent control using a combination of (1) motor primitives, (2) prediction of sensory outcomes of motor actions, and (3) evidence accumulation of prediction errors. It is shown that approximate but useful sensory predictions in the intermittent control context can be constructed without detailed forward models, as a superposition of simple prediction primitives, resembling neurobiologically observed corollary discharges. The proposed mathematical framework allows straightforward extension to intermittent behaviour from existing one-dimensional continuous models in the linear control and ecological psychology traditions. Empirical data from a driving simulator are used in model-fitting analyses to test some of the framework's main theoretical predictions: it is shown that human steering control, in routine lane-keeping and in a demanding near-limit task, is better described as a sequence of discrete stepwise control adjustments, than as continuous control. Results on the possible roles of sensory prediction in control adjustment amplitudes, and of evidence accumulation mechanisms in control onset timing, show trends that match the theoretical predictions; these warrant further investigation. The results for the accumulation-based model align with other recent literature, in a possibly converging case against the type of threshold mechanisms that are often assumed in existing models of intermittent control.

Errors, Error, and Text in Multidialect Setting.

ERIC Educational Resources Information Center

Candler, W. J.

1979-01-01

This article discusses the various dialects of English spoken in Liberia and analyzes the problems of Liberian students in writing compositions in English. Errors arise mainly from differences in culture and cognition, not from superficial linguistic problems. (CFM)

Use of scan overlap redundancy to enhance multispectral aircraft scanner data

NASA Technical Reports Server (NTRS)

Lindenlaub, J. C.; Keat, J.

1973-01-01

Two criteria were suggested for optimizing the resolution error versus signal-to-noise-ratio tradeoff. The first criterion uses equal weighting coefficients and chooses n, the number of lines averaged, so as to make the average resolution error equal to the noise error. The second criterion adjusts both the number and relative sizes of the weighting coefficients so as to minimize the total error (resolution error plus noise error). The optimum set of coefficients depends upon the geometry of the resolution element, the number of redundant scan lines, the scan line increment, and the original signal-to-noise ratio of the channel. Programs were developed to find the optimum number and relative weights of the averaging coefficients. A working definition of signal-to-noise ratio was given and used to try line averaging on a typical set of data. Line averaging was evaluated only with respect to its effect on classification accuracy.

Estimation of lower flammability limits of C-H compounds in air at atmospheric pressure, evaluation of temperature dependence and diluent effect.

PubMed

Mendiburu, Andrés Z; de Carvalho, João A; Coronado, Christian R

2015-03-21

Estimation of the lower flammability limits of C-H compounds at 25 °C and 1 atm; at moderate temperatures and in presence of diluent was the objective of this study. A set of 120 C-H compounds was divided into a correlation set and a prediction set of 60 compounds each. The absolute average relative error for the total set was 7.89%; for the correlation set, it was 6.09%; and for the prediction set it was 9.68%. However, it was shown that by considering different sources of experimental data the values were reduced to 6.5% for the prediction set and to 6.29% for the total set. The method showed consistency with Le Chatelier's law for binary mixtures of C-H compounds. When tested for a temperature range from 5 °C to 100 °C, the absolute average relative errors were 2.41% for methane; 4.78% for propane; 0.29% for iso-butane and 3.86% for propylene. When nitrogen was added, the absolute average relative errors were 2.48% for methane; 5.13% for propane; 0.11% for iso-butane and 0.15% for propylene. When carbon dioxide was added, the absolute relative errors were 1.80% for methane; 5.38% for propane; 0.86% for iso-butane and 1.06% for propylene. Copyright © 2014 Elsevier B.V. All rights reserved.

EAC: A program for the error analysis of STAGS results for plates

NASA Technical Reports Server (NTRS)

Sistla, Rajaram; Thurston, Gaylen A.; Bains, Nancy Jane C.

1989-01-01

A computer code is now available for estimating the error in results from the STAGS finite element code for a shell unit consisting of a rectangular orthotropic plate. This memorandum contains basic information about the computer code EAC (Error Analysis and Correction) and describes the connection between the input data for the STAGS shell units and the input data necessary to run the error analysis code. The STAGS code returns a set of nodal displacements and a discrete set of stress resultants; the EAC code returns a continuous solution for displacements and stress resultants. The continuous solution is defined by a set of generalized coordinates computed in EAC. The theory and the assumptions that determine the continuous solution are also outlined in this memorandum. An example of application of the code is presented and instructions on its usage on the Cyber and the VAX machines have been provided.

Error correcting code with chip kill capability and power saving enhancement

DOEpatents

Gara, Alan G [Mount Kisco, NY; Chen, Dong [Croton On Husdon, NY; Coteus, Paul W [Yorktown Heights, NY; Flynn, William T [Rochester, MN; Marcella, James A [Rochester, MN; Takken, Todd [Brewster, NY; Trager, Barry M [Yorktown Heights, NY; Winograd, Shmuel [Scarsdale, NY

2011-08-30

A method and system are disclosed for detecting memory chip failure in a computer memory system. The method comprises the steps of accessing user data from a set of user data chips, and testing the user data for errors using data from a set of system data chips. This testing is done by generating a sequence of check symbols from the user data, grouping the user data into a sequence of data symbols, and computing a specified sequence of syndromes. If all the syndromes are zero, the user data has no errors. If one of the syndromes is non-zero, then a set of discriminator expressions are computed, and used to determine whether a single or double symbol error has occurred. In the preferred embodiment, less than two full system data chips are used for testing and correcting the user data.

Superposition model analysis of the magnetocrystalline anisotropy of Ba-ferrite

NASA Astrophysics Data System (ADS)

Novák, Pavel

1994-06-01

Theoretical analysis of the first magnetocrystalline anisotropy constantK 1 of BaFe12O19 is performed. Two contributions toK 1 are considered — single ion anisotropy and dipolar anisotropy. ParameterD which determines the magnitude of the single ion contribution is calculated on the basis of the superposition model. It is argued that the disagreement between calculated and observed values ofK 1 is most likely connected with the contribution of Fe3+ ions on bipyramidal sites, for which the value ofD is uncertain.

Quantum coherence in photo-ionisation with tailored XUV pulses

NASA Astrophysics Data System (ADS)

Carlström, Stefanos; Mauritsson, Johan; Schafer, Kenneth J.; L'Huillier, Anne; Gisselbrecht, Mathieu

2018-01-01

Ionisation with ultrashort pulses in the extreme ultraviolet (XUV) regime can be used to prepare an ion in a superposition of spin-orbit substates. In this work, we study the coherence properties of such a superposition, created by ionising xenon atoms using two phase-locked XUV pulses at different frequencies. In general, if the duration of the driving pulse exceeds the quantum beat period, dephasing will occur. If however, the frequency difference of the two pulses matches the spin-orbit splitting, the coherence can be efficiently increased and dephasing does not occur.

Intracavity vortex beam generation

NASA Astrophysics Data System (ADS)

Naidoo, Darryl; Aït-Ameur, Kamel; Forbes, Andrew

2011-10-01

In this paper we explore vortex beams and in particular the generation of single LG0l modes and superpositions thereof. Vortex beams carry orbital angular momentum (OAM) and this intrinsic property makes them prevalent in transferring this OAM to matter and to be used in quantum information processing. We explore an extra-cavity and intra-cavity approach in LG0l mode generation respectively. The outputs of a Porro-prism resonator are represented by "petals" and we show that through a full modal decomposition, the "petal" fields are a superposition of two LG0l modes.

Superposition of \\sqrt{13}\\times \\sqrt{13} and 3 × 3 supermodulations in TaS2 probed by scanning tunneling microscopy

NASA Astrophysics Data System (ADS)

Fujisawa, Y.; Iwasaki, T.; Fujii, D.; Ohta, S.; Iwashita, J.; Fujita, T.; Nakata, M.; Kishimoto, K.; Demura, S.; Sakata, H.

2018-03-01

We report on a scanning tunnelling microscopy study of TaS2 at 4.2 K. A surface prepared by cleavage showed a superimposed pattern of two types of charge density waves with 3a 0 × 3a 0 and \\sqrt{13}{a}0× \\sqrt{13}{a}0 periodicity, which had never been observed previously. We attribute the superposition to regular stacking of 4H b polytypes or irregular stacking of 2H and 4H b layers.

Coherent Leinard-Wiechert fields produced by FELs (free-electron laser). Technical report, 14 January 1981-13 January 1982

DOE Office of Scientific and Technical Information (OSTI.GOV)

Elias, L.R.

1981-12-01

Results are presented of a three-dimensional numerical analysis of the radiation fields produced in a free-electron laser. The method used here to obtain the spatial and temporal behavior of the radiated fields is based on the coherent superposition of the radiated fields is based on the coherent superposition of the exact Lienard-Wiechert fields produced by each electron in the beam. Interference effects are responsible for the narrow angular radiation patterns obtained and for the high degree of monochromaticity of the radiated fields.

Statistical models for estimating daily streamflow in Michigan

USGS Publications Warehouse

Holtschlag, D.J.; Salehi, Habib

1992-01-01

Statistical models for estimating daily streamflow were analyzed for 25 pairs of streamflow-gaging stations in Michigan. Stations were paired by randomly choosing a station operated in 1989 at which 10 or more years of continuous flow data had been collected and at which flow is virtually unregulated; a nearby station was chosen where flow characteristics are similar. Streamflow data from the 25 randomly selected stations were used as the response variables; streamflow data at the nearby stations were used to generate a set of explanatory variables. Ordinary-least squares regression (OLSR) equations, autoregressive integrated moving-average (ARIMA) equations, and transfer function-noise (TFN) equations were developed to estimate the log transform of flow for the 25 randomly selected stations. The precision of each type of equation was evaluated on the basis of the standard deviation of the estimation errors. OLSR equations produce one set of estimation errors; ARIMA and TFN models each produce l sets of estimation errors corresponding to the forecast lead. The lead-l forecast is the estimate of flow l days ahead of the most recent streamflow used as a response variable in the estimation. In this analysis, the standard deviation of lead l ARIMA and TFN forecast errors were generally lower than the standard deviation of OLSR errors for l < 2 days and l < 9 days, respectively. Composite estimates were computed as a weighted average of forecasts based on TFN equations and backcasts (forecasts of the reverse-ordered series) based on ARIMA equations. The standard deviation of composite errors varied throughout the length of the estimation interval and generally was at maximum near the center of the interval. For comparison with OLSR errors, the mean standard deviation of composite errors were computed for intervals of length 1 to 40 days. The mean standard deviation of length-l composite errors were generally less than the standard deviation of the OLSR errors for l < 32 days. In addition, the composite estimates ensure a gradual transition between periods of estimated and measured flows. Model performance among stations of differing model error magnitudes were compared by computing ratios of the mean standard deviation of the length l composite errors to the standard deviation of OLSR errors. The mean error ratio for the set of 25 selected stations was less than 1 for intervals l < 32 days. Considering the frequency characteristics of the length of intervals of estimated record in Michigan, the effective mean error ratio for intervals < 30 days was 0.52. Thus, for intervals of estimation of 1 month or less, the error of the composite estimate is substantially lower than error of the OLSR estimate.

Accurate coupled cluster reaction enthalpies and activation energies for X+H2 --> XH+H (X=F, OH, NH2, and CH3)

NASA Astrophysics Data System (ADS)

Kraka, Elfi; Gauss, Jürgen; Cremer, Dieter

1993-10-01

Coupled cluster calculations at the CCSD(T)/[5s4p3d/4s3p] and CCSD(T)/[5s4p3d2 f1g/4s3p2d] level of theory are reported for reactions X+H2→XH+H [X=F (1a), OH (1b), NH2 (1c), and CH3 (1d)] utilizing analytical energy gradients for geometry, frequency, charge distribution, and dipole moment calculations of reactants, transition states, and products. A careful analysis of vibrational corrections leads to reaction enthalpies at 300 K, which are within 0.04, 0.15, 0.62, and 0.89 kcal/mol of experimental values. For reaction (1a) a bent transition state and for reactions (1b) and (1c) transition states with a cis arrangement of the reactants are calculated. The cis forms of transition states (1b) and (1c) are energetically favored because of electrostatic interactions, in particular dipole-dipole attraction as is revealed by calculated charge distributions. For reactions (1a)-(1d), the CCSD(T)/[5s4p3d2 f1g/4s3p2d] activation energies at 300 K are 1.1, 5.4, 10.8, and 12.7 kcal/mol which differ by just 0.1, 1.4, 2.3, and 1.8 kcal/mol, respectively, from the corresponding experimental values of 1±0.1, 4±0.5, 8.5±0.5, and 10.9±0.5 kcal/mol. For reactions (1), this is the best agreement between experiment and theory that has been obtained from ab initio calculations not including any empirically based corrections. Agreement is achieved after considering basis set effects, basis set superposition errors, spin contamination, tunneling effect and, in particular, zero-point energies as well as temperature corrections. Net corrections for the four activation energies are -1.05, -0.2, 1.25, and 0.89 kcal/mol, which shows that for high accuracy calculations a direct comparison of classical barriers and activation energies is misleading.

Nuclear spin/parity dependent spectroscopy and predissociation dynamics in vOH = 2 ← 0 overtone excited Ne-H2O clusters: Theory and experiment

NASA Astrophysics Data System (ADS)

Ziemkiewicz, Michael P.; Pluetzer, Christian; Loreau, Jérôme; van der Avoird, Ad; Nesbitt, David J.

2017-12-01

Vibrationally state selective overtone spectroscopy and state- and nuclear spin-dependent predissociation dynamics of weakly bound ortho- and para-Ne-H2O complexes (D0(ortho) = 34.66 cm-1 and D0(para) = 31.67 cm-1) are reported, based on near-infrared excitation of van der Waals cluster bands correlating with vOH = 2 ← 0 overtone transitions (|02-〉 and |02+〉) out of the ortho (101) and para (000) internal rotor states of the H2O moiety. Quantum theoretical calculations for nuclear motion on a high level potential energy surface [CCSD(T)/VnZf12 (n = 3, 4)], corrected for basis set superposition error and extrapolated to the complete basis set (CBS) limit, are employed to successfully predict and assign Π-Σ, Σ-Σ, and Σ-Π infrared bands in the spectra, where Σ or Π represent approximate projections of the body-fixed H2O angular momentum along the Ne-H2O internuclear axis. IR-UV pump-probe experimental capabilities permit real-time measurements of the vibrational predissociation dynamics, which indicate facile intramolecular vibrational energy transfer from the H2O vOH = 2 overtone vibrations into the VdWs (van der Waals) dissociation coordinate on the τprediss = 15-25 ns time scale. Whereas all predicted strong transitions in the ortho-Ne-H2O complexes are readily detected and assigned, vibrationally mediated photolysis spectra for the corresponding para-Ne-H2O bands are surprisingly absent despite ab initio predictions of Q-branch intensities with S/N > 20-40. Such behavior signals the presence of highly selective nuclear spin ortho-para predissociation dynamics in the upper state, for which we offer a simple mechanism based on Ne-atom mediated intramolecular vibrational relaxation in the H2O subunit (i.e., |02±〉 → {|01±〉; v2 = 2}), which is confirmed by the ab initio energy level predictions and the nascent OH rotational (N), spin orbit (Π1/2,3/2), and lambda doublet product distributions.

Generated spiral bevel gears: Optimal machine-tool settings and tooth contact analysis

NASA Technical Reports Server (NTRS)

Litvin, F. L.; Tsung, W. J.; Coy, J. J.; Heine, C.

1985-01-01

Geometry and kinematic errors were studied for Gleason generated spiral bevel gears. A new method was devised for choosing optimal machine settings. These settings provide zero kinematic errors and an improved bearing contact. The kinematic errors are a major source of noise and vibration in spiral bevel gears. The improved bearing contact gives improved conditions for lubrication. A computer program for tooth contact analysis was developed, and thereby the new generation process was confirmed. The new process is governed by the requirement that during the generation process there is directional constancy of the common normal of the contacting surfaces for generator and generated surfaces of pinion and gear.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, JY; Hong, DL

Purpose: The purpose of this study is to investigate the patient set-up error and interfraction target coverage in cervical cancer using image-guided adaptive radiotherapy (IGART) with cone-beam computed tomography (CBCT). Methods: Twenty cervical cancer patients undergoing intensity modulated radiotherapy (IMRT) were randomly selected. All patients were matched to the isocenter using laser with the skin markers. Three dimensional CBCT projections were acquired by the Varian Truebeam treatment system. Set-up errors were evaluated by radiation oncologists, after CBCT correction. The clinical target volume (CTV) was delineated on each CBCT, and the planning target volume (PTV) coverage of each CBCT-CTVs was analyzed.more » Results: A total of 152 CBCT scans were acquired from twenty cervical cancer patients, the mean set-up errors in the longitudinal, vertical, and lateral direction were 3.57, 2.74 and 2.5mm respectively, without CBCT corrections. After corrections, these were decreased to 1.83, 1.44 and 0.97mm. For the target coverage, CBCT-CTV coverage without CBCT correction was 94% (143/152), and 98% (149/152) with correction. Conclusion: Use of CBCT verfication to measure patient setup errors could be applied to improve the treatment accuracy. In addition, the set-up error corrections significantly improve the CTV coverage for cervical cancer patients.« less

Improving Exercise Performance with an Accelerometer-Based Smartphone App: A Randomized Controlled Trial.

PubMed

Bittel, Daniel C; Bittel, Adam J; Williams, Christine; Elazzazi, Ashraf

2017-05-01

Proper exercise form is critical for the safety and efficacy of therapeutic exercise. This research examines if a novel smartphone application, designed to monitor and provide real-time corrections during resistance training, can reduce performance errors and elicit a motor learning response. Forty-two participants aged 18 to 65 years were randomly assigned to treatment and control groups. Both groups were tested for the number of movement errors made during a 10-repetition set completed at baseline, immediately after, and 1 to 2 weeks after a single training session of knee extensions. The treatment group trained with real-time, smartphone-generated feedback, whereas the control subjects did not. Group performance (number of errors) was compared across test sets using a 2-factor mixed-model analysis of variance. No differences were observed between groups for age, sex, or resistance training experience. There was a significant interaction between test set and group. The treatment group demonstrated fewer errors on posttests 1 and 2 compared with pretest (P < 0.05). There was no reduction in the number of errors on any posttest for control subjects. Smartphone apps, such as the one used in this study, may enhance patient supervision, safety, and exercise efficacy across rehabilitation settings. A single training session with the app promoted motor learning and improved exercise performance.

[The error, source of learning].

PubMed

Joyeux, Stéphanie; Bohic, Valérie

2016-05-01

The error itself is not recognised as a fault. It is the intentionality which differentiates between an error and a fault. An error is unintentional while a fault is a failure to respect known rules. The risk of error is omnipresent in health institutions. Public authorities have therefore set out a series of measures to reduce this risk. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

Effects of Crew Resource Management Training on Medical Errors in a Simulated Prehospital Setting

ERIC Educational Resources Information Center

Carhart, Elliot D.

2012-01-01

This applied dissertation investigated the effect of crew resource management (CRM) training on medical errors in a simulated prehospital setting. Specific areas addressed by this program included situational awareness, decision making, task management, teamwork, and communication. This study is believed to be the first investigation of CRM…

MO-F-CAMPUS-T-05: Correct Or Not to Correct for Rotational Patient Set-Up Errors in Stereotactic Radiosurgery

DOE Office of Scientific and Technical Information (OSTI.GOV)

Briscoe, M; Ploquin, N; Voroney, JP

2015-06-15

Purpose: To quantify the effect of patient rotation in stereotactic radiation therapy and establish a threshold where rotational patient set-up errors have a significant impact on target coverage. Methods: To simulate rotational patient set-up errors, a Matlab code was created to rotate the patient dose distribution around the treatment isocentre, located centrally in the lesion, while keeping the structure contours in the original locations on the CT and MRI. Rotations of 1°, 3°, and 5° for each of the pitch, roll, and yaw, as well as simultaneous rotations of 1°, 3°, and 5° around all three axes were applied tomore » two types of brain lesions: brain metastasis and acoustic neuroma. In order to analyze multiple tumour shapes, these plans included small spherical (metastasis), elliptical (acoustic neuroma), and large irregular (metastasis) tumour structures. Dose-volume histograms and planning target volumes were compared between the planned patient positions and those with simulated rotational set-up errors. The RTOG conformity index for patient rotation was also investigated. Results: Examining the tumour volumes that received 80% of the prescription dose in the planned and rotated patient positions showed decreases in prescription dose coverage of up to 2.3%. Conformity indices for treatments with simulated rotational errors showed decreases of up to 3% compared to the original plan. For irregular lesions, degradation of 1% of the target coverage can be seen for rotations as low as 3°. Conclusions: This data shows that for elliptical or spherical targets, rotational patient set-up errors less than 3° around any or all axes do not have a significant impact on the dose delivered to the target volume or the conformity index of the plan. However the same rotational errors would have an impact on plans for irregular tumours.« less

A Modified MinMax k-Means Algorithm Based on PSO.

PubMed

Wang, Xiaoyan; Bai, Yanping

The MinMax k -means algorithm is widely used to tackle the effect of bad initialization by minimizing the maximum intraclustering errors. Two parameters, including the exponent parameter and memory parameter, are involved in the executive process. Since different parameters have different clustering errors, it is crucial to choose appropriate parameters. In the original algorithm, a practical framework is given. Such framework extends the MinMax k -means to automatically adapt the exponent parameter to the data set. It has been believed that if the maximum exponent parameter has been set, then the programme can reach the lowest intraclustering errors. However, our experiments show that this is not always correct. In this paper, we modified the MinMax k -means algorithm by PSO to determine the proper values of parameters which can subject the algorithm to attain the lowest clustering errors. The proposed clustering method is tested on some favorite data sets in several different initial situations and is compared to the k -means algorithm and the original MinMax k -means algorithm. The experimental results indicate that our proposed algorithm can reach the lowest clustering errors automatically.

Systematic evidence review of rates and burden of harm of intravenous admixture drug preparation errors in healthcare settings

PubMed Central

Beer, Idal; Hoppe-Tichy, Torsten; Trbovich, Patricia

2017-01-01

Objective To examine published evidence on intravenous admixture preparation errors (IAPEs) in healthcare settings. Methods Searches were conducted in three electronic databases (January 2005 to April 2017). Publications reporting rates of IAPEs and error types were reviewed and categorised into the following groups: component errors, dose/calculation errors, aseptic technique errors and composite errors. The methodological rigour of each study was assessed using the Hawker method. Results Of the 34 articles that met inclusion criteria, 28 reported the site of IAPEs: central pharmacies (n=8), nursing wards (n=14), both settings (n=4) and other sites (n=3). Using the Hawker criteria, 14% of the articles were of good quality, 74% were of fair quality and 12% were of poor quality. Error types and reported rates varied substantially, including wrong drug (~0% to 4.7%), wrong diluent solution (0% to 49.0%), wrong label (0% to 99.0%), wrong dose (0% to 32.6%), wrong concentration (0.3% to 88.6%), wrong diluent volume (0.06% to 49.0%) and inadequate aseptic technique (0% to 92.7%)%). Four studies directly compared incidence by preparation site and/or method, finding error incidence to be lower for doses prepared within a central pharmacy versus the nursing ward and lower for automated preparation versus manual preparation. Although eight studies (24%) reported ≥1 errors with the potential to cause patient harm, no study directly linked IAPE occurrences to specific adverse patient outcomes. Conclusions The available data suggest a need to continue to optimise the intravenous preparation process, focus on improving preparation workflow, design and implement preventive strategies, train staff on optimal admixture protocols and implement standardisation. Future research should focus on the development of consistent error subtype definitions, standardised reporting methodology and reliable, reproducible methods to track and link risk factors with the burden of harm associated with these errors. PMID:29288174

Thermal Aging Study of a Dow Corning SE 1700 Porous Structure Made by Direct Ink Writing: 1-Year Results and Long-Term Predictions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Small, Ward; Pearson, Mark A.; Maiti, Amitesh

Dow Corning SE 1700 (reinforced polydimethylsiloxane) porous structures were made by direct ink writing (DIW). The specimens (~50% porosity) were subjected to various compressive strains (15, 30, 45%) and temperatures (room temperature, 35, 50, 70°C) in a nitrogen atmosphere (active purge) for 1 year. Compression set and load retention of the aged specimens were measured periodically during the study. Compression set increased with strain and temperature. After 1 year, specimens aged at room temperature, 35, and 50°C showed ~10% compression set (relative to the applied compressive deflection), while those aged at 70°C showed 20-40%. Due to the increasing compression set,more » load retention decreased with temperature, ranging from ~90% at room temperature to ~60-80% at 70°C. Long-term compression set and load retention at room temperature were predicted by applying time-temperature superposition (TTS). The predictions show compression set relative to the compressive deflection will be ~10-15% with ~70-90% load retention after 50 years at 15-45% strain, suggesting the material will continue to be mechanically functional. Comparison of the results to previously acquired data for cellular (M97*, M9760, M9763) and RTV (S5370) silicone foams suggests that the SE 1700 DIW porous specimens are on par with, or outperform, the legacy foams.« less

Classifying the hierarchy of nonlinear-Schrödinger-equation rogue-wave solutions.

PubMed

Kedziora, David J; Ankiewicz, Adrian; Akhmediev, Nail

2013-07-01

We present a systematic classification for higher-order rogue-wave solutions of the nonlinear Schrödinger equation, constructed as the nonlinear superposition of first-order breathers via the recursive Darboux transformation scheme. This hierarchy is subdivided into structures that exhibit varying degrees of radial symmetry, all arising from independent degrees of freedom associated with physical translations of component breathers. We reveal the general rules required to produce these fundamental patterns. Consequently, we are able to extrapolate the general shape for rogue-wave solutions beyond order 6, at which point accuracy limitations due to current standards of numerical generation become non-negligible. Furthermore, we indicate how a large set of irregular rogue-wave solutions can be produced by hybridizing these fundamental structures.

Coherent optimal control of photosynthetic molecules

NASA Astrophysics Data System (ADS)

Caruso, F.; Montangero, S.; Calarco, T.; Huelga, S. F.; Plenio, M. B.

2012-04-01

We demonstrate theoretically that open-loop quantum optimal control techniques can provide efficient tools for the verification of various quantum coherent transport mechanisms in natural and artificial light-harvesting complexes under realistic experimental conditions. To assess the feasibility of possible biocontrol experiments, we introduce the main settings and derive optimally shaped and robust laser pulses that allow for the faithful preparation of specified initial states (such as localized excitation or coherent superposition, i.e., propagating and nonpropagating states) of the photosystem and probe efficiently the subsequent dynamics. With these tools, different transport pathways can be discriminated, which should facilitate the elucidation of genuine quantum dynamical features of photosystems and therefore enhance our understanding of the role that coherent processes may play in actual biological complexes.

General linear codes for fault-tolerant matrix operations on processor arrays

NASA Technical Reports Server (NTRS)

Nair, V. S. S.; Abraham, J. A.

1988-01-01

Various checksum codes have been suggested for fault-tolerant matrix computations on processor arrays. Use of these codes is limited due to potential roundoff and overflow errors. Numerical errors may also be misconstrued as errors due to physical faults in the system. In this a set of linear codes is identified which can be used for fault-tolerant matrix operations such as matrix addition, multiplication, transposition, and LU-decomposition, with minimum numerical error. Encoding schemes are given for some of the example codes which fall under the general set of codes. With the help of experiments, a rule of thumb for the selection of a particular code for a given application is derived.

Towards a Quantum Theory of Humour

NASA Astrophysics Data System (ADS)

Gabora, Liane; Kitto, Kirsty

2016-12-01

This paper proposes that cognitive humour can be modelled using the mathematical framework of quantum theory, suggesting that a Quantum Theory of Humour (QTH) is a viable approach. We begin with brief overviews of both research on humour, and the generalized quantum framework. We show how the bisociation of incongruous frames or word meanings in jokes can be modelled as a linear superposition of a set of basis states, or possible interpretations, in a complex Hilbert space. The choice of possible interpretations depends on the context provided by the set-up versus the punchline of a joke. We apply QTH first to a verbal pun, and then consider how this might be extended to frame blending in cartoons. An initial study of 85 participant responses to 35 jokes (and a number of variants) suggests that there is reason to believe that a quantum approach to the modelling of cognitive humour is a viable new avenue of research for the field of quantum cognition.

A terracing operator for physical property mapping with potential field data

USGS Publications Warehouse

Cordell, L.; McCafferty, A.E.

1989-01-01

The terracing operator works iteratively on gravity or magnetic data, using the sense of the measured field's local curvature, to produce a field comprised of uniform domains separated by abrupt domain boundaries. The result is crudely proportional to a physical-property function defined in one (profile case) or two (map case) horizontal dimensions. This result can be extended to a physical-property model if its behavior in the third (vertical) dimension is defined, either arbitrarily or on the basis of the local geologic situation. The terracing algorithm is computationally fast and appropriate to use with very large digital data sets. The terracing operator was applied separately to aeromagnetic and gravity data from a 136km x 123km area in eastern Kansas. Results provide a reasonable good physical representation of both the gravity and the aeromagnetic data. Superposition of the results from the two data sets shows many areas of agreement that can be referenced to geologic features within the buried Precambrian crystalline basement. -from Authors

Elastic Model Transitions Using Quadratic Inequality Constrained Least Squares

NASA Technical Reports Server (NTRS)

Orr, Jeb S.

2012-01-01

A technique is presented for initializing multiple discrete finite element model (FEM) mode sets for certain types of flight dynamics formulations that rely on superposition of orthogonal modes for modeling the elastic response. Such approaches are commonly used for modeling launch vehicle dynamics, and challenges arise due to the rapidly time-varying nature of the rigid-body and elastic characteristics. By way of an energy argument, a quadratic inequality constrained least squares (LSQI) algorithm is employed to e ect a smooth transition from one set of FEM eigenvectors to another with no requirement that the models be of similar dimension or that the eigenvectors be correlated in any particular way. The physically unrealistic and controversial method of eigenvector interpolation is completely avoided, and the discrete solution approximates that of the continuously varying system. The real-time computational burden is shown to be negligible due to convenient features of the solution method. Simulation results are presented, and applications to staging and other discontinuous mass changes are discussed

Terrain types and local-scale stratigraphy of grooved terrain on ganymede

NASA Technical Reports Server (NTRS)

Murchie, Scott L.; Head, James W.; Helfenstein, Paul; Plescia, Jeffrey B.

1986-01-01

Grooved terrain is subdivided on the basis of pervasive morphology into: (1) groove lanes - elongate parallel groove bands, (2) grooved polygons - polygonal domains of parallel grooves, (3) reticulate terrain - polygonal domains of orthogonal grooves, and (4) complex grooved terrain - polygons with several complexly cross-cutting groove sets. Detailed geologic mapping of select areas, employing previously established conventions for determining relative age relations, reveals a general three-stage sequence of grooved terrain emplacement: first, dissection of the lithosphere by throughgoing grooves, and pervasive deformation of intervening blocks; second, extensive flooding and continued deformation of the intervening blocks; third, repeated superposition of groove lanes concentrated at sites of initial throughgoing grooves. This sequence is corroborated by crater-density measurements. Dominant orientations of groove sets are parallel to relict zones of weakness that probably were reactivated during grooved terrain formation. Groove lane morphology and development consistent with that predicted for passive rifts suggests a major role of global expansion in grooved terrain formation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Essman, Eric P.; Aganagic, Mina; Okuda, Takuya

We study quantum entanglements of baby universes which appear in non-perturbative corrections to the OSV formula for the entropy of extremal black holes in type IIA string theory compactified on the local Calabi-Yau manifold defined as a rank 2 vector bundle over an arbitrary genus G Riemann surface. This generalizes the result for G=1 in hep-th/0504221. Non-perturbative terms can be organized into a sum over contributions from baby universes, and the total wave-function is their coherent superposition in the third quantized Hilbert space. We find that half of the universes preserve one set of supercharges while the other half preservemore » a different set, making the total universe stable but non-BPS. The parent universe generates baby universes by brane/anti-brane pair creation, and baby universes are correlated by conservation of non-normalizable D-brane charges under the process. There are no other source of entanglement of baby universes, and all possible states are superposed with the equal weight.« less

Defining robustness protocols: a method to include and evaluate robustness in clinical plans

NASA Astrophysics Data System (ADS)

McGowan, S. E.; Albertini, F.; Thomas, S. J.; Lomax, A. J.

2015-04-01

We aim to define a site-specific robustness protocol to be used during the clinical plan evaluation process. Plan robustness of 16 skull base IMPT plans to systematic range and random set-up errors have been retrospectively and systematically analysed. This was determined by calculating the error-bar dose distribution (ebDD) for all the plans and by defining some metrics used to define protocols aiding the plan assessment. Additionally, an example of how to clinically use the defined robustness database is given whereby a plan with sub-optimal brainstem robustness was identified. The advantage of using different beam arrangements to improve the plan robustness was analysed. Using the ebDD it was found range errors had a smaller effect on dose distribution than the corresponding set-up error in a single fraction, and that organs at risk were most robust to the range errors, whereas the target was more robust to set-up errors. A database was created to aid planners in terms of plan robustness aims in these volumes. This resulted in the definition of site-specific robustness protocols. The use of robustness constraints allowed for the identification of a specific patient that may have benefited from a treatment of greater individuality. A new beam arrangement showed to be preferential when balancing conformality and robustness for this case. The ebDD and error-bar volume histogram proved effective in analysing plan robustness. The process of retrospective analysis could be used to establish site-specific robustness planning protocols in proton therapy. These protocols allow the planner to determine plans that, although delivering a dosimetrically adequate dose distribution, have resulted in sub-optimal robustness to these uncertainties. For these cases the use of different beam start conditions may improve the plan robustness to set-up and range uncertainties.

Rapid production of optimal-quality reduced-resolution representations of very large databases

DOEpatents

Sigeti, David E.; Duchaineau, Mark; Miller, Mark C.; Wolinsky, Murray; Aldrich, Charles; Mineev-Weinstein, Mark B.

2001-01-01

View space representation data is produced in real time from a world space database representing terrain features. The world space database is first preprocessed. A database is formed having one element for each spatial region corresponding to a finest selected level of detail. A multiresolution database is then formed by merging elements and a strict error metric is computed for each element at each level of detail that is independent of parameters defining the view space. The multiresolution database and associated strict error metrics are then processed in real time for real time frame representations. View parameters for a view volume comprising a view location and field of view are selected. The error metric with the view parameters is converted to a view-dependent error metric. Elements with the coarsest resolution are chosen for an initial representation. Data set first elements from the initial representation data set are selected that are at least partially within the view volume. The first elements are placed in a split queue ordered by the value of the view-dependent error metric. If the number of first elements in the queue meets or exceeds a predetermined number of elements or whether the largest error metric is less than or equal to a selected upper error metric bound, the element at the head of the queue is force split and the resulting elements are inserted into the queue. Force splitting is continued until the determination is positive to form a first multiresolution set of elements. The first multiresolution set of elements is then outputted as reduced resolution view space data representing the terrain features.