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Sample records for clusters quantum methods

  1. Quantum Monte Carlo methods and lithium cluster properties. [Atomic clusters

    SciTech Connect

    Owen, R.K.

    1990-12-01

    Properties of small lithium clusters with sizes ranging from n = 1 to 5 atoms were investigated using quantum Monte Carlo (QMC) methods. Cluster geometries were found from complete active space self consistent field (CASSCF) calculations. A detailed development of the QMC method leading to the variational QMC (V-QMC) and diffusion QMC (D-QMC) methods is shown. The many-body aspect of electron correlation is introduced into the QMC importance sampling electron-electron correlation functions by using density dependent parameters, and are shown to increase the amount of correlation energy obtained in V-QMC calculations. A detailed analysis of D-QMC time-step bias is made and is found to be at least linear with respect to the time-step. The D-QMC calculations determined the lithium cluster ionization potentials to be 0.1982(14) (0.1981), 0.1895(9) (0.1874(4)), 0.1530(34) (0.1599(73)), 0.1664(37) (0.1724(110)), 0.1613(43) (0.1675(110)) Hartrees for lithium clusters n = 1 through 5, respectively; in good agreement with experimental results shown in the brackets. Also, the binding energies per atom was computed to be 0.0177(8) (0.0203(12)), 0.0188(10) (0.0220(21)), 0.0247(8) (0.0310(12)), 0.0253(8) (0.0351(8)) Hartrees for lithium clusters n = 2 through 5, respectively. The lithium cluster one-electron density is shown to have charge concentrations corresponding to nonnuclear attractors. The overall shape of the electronic charge density also bears a remarkable similarity with the anisotropic harmonic oscillator model shape for the given number of valence electrons.

  2. Quantum Monte Carlo methods and lithium cluster properties

    SciTech Connect

    Owen, R.K.

    1990-12-01

    Properties of small lithium clusters with sizes ranging from n = 1 to 5 atoms were investigated using quantum Monte Carlo (QMC) methods. Cluster geometries were found from complete active space self consistent field (CASSCF) calculations. A detailed development of the QMC method leading to the variational QMC (V-QMC) and diffusion QMC (D-QMC) methods is shown. The many-body aspect of electron correlation is introduced into the QMC importance sampling electron-electron correlation functions by using density dependent parameters, and are shown to increase the amount of correlation energy obtained in V-QMC calculations. A detailed analysis of D-QMC time-step bias is made and is found to be at least linear with respect to the time-step. The D-QMC calculations determined the lithium cluster ionization potentials to be 0.1982(14) [0.1981], 0.1895(9) [0.1874(4)], 0.1530(34) [0.1599(73)], 0.1664(37) [0.1724(110)], 0.1613(43) [0.1675(110)] Hartrees for lithium clusters n = 1 through 5, respectively; in good agreement with experimental results shown in the brackets. Also, the binding energies per atom was computed to be 0.0177(8) [0.0203(12)], 0.0188(10) [0.0220(21)], 0.0247(8) [0.0310(12)], 0.0253(8) [0.0351(8)] Hartrees for lithium clusters n = 2 through 5, respectively. The lithium cluster one-electron density is shown to have charge concentrations corresponding to nonnuclear attractors. The overall shape of the electronic charge density also bears a remarkable similarity with the anisotropic harmonic oscillator model shape for the given number of valence electrons.

  3. Method for discovering relationships in data by dynamic quantum clustering

    DOEpatents

    Weinstein, Marvin; Horn, David

    2014-10-28

    Data clustering is provided according to a dynamical framework based on quantum mechanical time evolution of states corresponding to data points. To expedite computations, we can approximate the time-dependent Hamiltonian formalism by a truncated calculation within a set of Gaussian wave-functions (coherent states) centered around the original points. This allows for analytic evaluation of the time evolution of all such states, opening up the possibility of exploration of relationships among data-points through observation of varying dynamical-distances among points and convergence of points into clusters. This formalism may be further supplemented by preprocessing, such as dimensional reduction through singular value decomposition and/or feature filtering.

  4. Coupled-cluster method: A lattice-path-based subsystem approximation scheme for quantum lattice models

    SciTech Connect

    Bishop, R. F.; Li, P. H. Y.

    2011-04-15

    An approximation hierarchy, called the lattice-path-based subsystem (LPSUBm) approximation scheme, is described for the coupled-cluster method (CCM). It is applicable to systems defined on a regular spatial lattice. We then apply it to two well-studied prototypical (spin-(1/2) Heisenberg antiferromagnetic) spin-lattice models, namely, the XXZ and the XY models on the square lattice in two dimensions. Results are obtained in each case for the ground-state energy, the ground-state sublattice magnetization, and the quantum critical point. They are all in good agreement with those from such alternative methods as spin-wave theory, series expansions, quantum Monte Carlo methods, and the CCM using the alternative lattice-animal-based subsystem (LSUBm) and the distance-based subsystem (DSUBm) schemes. Each of the three CCM schemes (LSUBm, DSUBm, and LPSUBm) for use with systems defined on a regular spatial lattice is shown to have its own advantages in particular applications.

  5. Coupled-cluster method: A lattice-path-based subsystem approximation scheme for quantum lattice models

    NASA Astrophysics Data System (ADS)

    Bishop, R. F.; Li, P. H. Y.

    2011-04-01

    An approximation hierarchy, called the lattice-path-based subsystem (LPSUBm) approximation scheme, is described for the coupled-cluster method (CCM). It is applicable to systems defined on a regular spatial lattice. We then apply it to two well-studied prototypical (spin-(1)/(2) Heisenberg antiferromagnetic) spin-lattice models, namely, the XXZ and the XY models on the square lattice in two dimensions. Results are obtained in each case for the ground-state energy, the ground-state sublattice magnetization, and the quantum critical point. They are all in good agreement with those from such alternative methods as spin-wave theory, series expansions, quantum Monte Carlo methods, and the CCM using the alternative lattice-animal-based subsystem (LSUBm) and the distance-based subsystem (DSUBm) schemes. Each of the three CCM schemes (LSUBm, DSUBm, and LPSUBm) for use with systems defined on a regular spatial lattice is shown to have its own advantages in particular applications.

  6. Equilibrium properties of quantum water clusters by the variational Gaussian wavepacket method.

    PubMed

    Frantsuzov, Pavel A; Mandelshtam, Vladimir A

    2008-03-01

    The variational Gaussian wavepacket (VGW) method in combination with the replica-exchange Monte Carlo is applied to calculations of the heat capacities of quantum water clusters, (H(2)O)(8) and (H(2)O)(10). The VGW method is most conveniently formulated in Cartesian coordinates. These in turn require the use of a flexible (i.e., unconstrained) water potential. When the latter is fitted as a linear combination of Gaussians, all the terms involved in the numerical solution of the VGW equations of motion are analytic. When a flexible water model is used, a large difference in the timescales of the inter- and intramolecular degrees of freedom generally makes the system very difficult to simulate numerically. Yet, given this difficulty, we demonstrate that our methodology is still practical. We compare the computed heat capacities to those for the corresponding classical systems. As expected, the quantum effects shift the melting temperatures toward the lower values. PMID:18331090

  7. Are fragment-based quantum chemistry methods applicable to medium-sized water clusters?

    PubMed

    Yuan, Dandan; Shen, Xiaoling; Li, Wei; Li, Shuhua

    2016-06-28

    Fragment-based quantum chemistry methods are either based on the many-body expansion or the inclusion-exclusion principle. To compare the applicability of these two categories of methods, we have systematically evaluated the performance of the generalized energy based fragmentation (GEBF) method (J. Phys. Chem. A, 2007, 111, 2193) and the electrostatically embedded many-body (EE-MB) method (J. Chem. Theory Comput., 2007, 3, 46) for medium-sized water clusters (H2O)n (n = 10, 20, 30). Our calculations demonstrate that the GEBF method provides uniformly accurate ground-state energies for 10 low-energy isomers of three water clusters under study at a series of theory levels, while the EE-MB method (with one water molecule as a fragment and without using the cutoff distance) shows a poor convergence for (H2O)20 and (H2O)30 when the basis set contains diffuse functions. Our analysis shows that the neglect of the basis set superposition error for each subsystem has little effect on the accuracy of the GEBF method, but leads to much less accurate results for the EE-MB method. The accuracy of the EE-MB method can be dramatically improved by using an appropriate cutoff distance and using two water molecules as a fragment. For (H2O)30, the average deviation of the EE-MB method truncated up to the three-body level calculated using this strategy (relative to the conventional energies) is about 0.003 hartree at the M06-2X/6-311++G** level, while the deviation of the GEBF method with a similar computational cost is less than 0.001 hartree. The GEBF method is demonstrated to be applicable for electronic structure calculations of water clusters at any basis set. PMID:27263629

  8. Quantum cluster algebras and quantum nilpotent algebras

    PubMed Central

    Goodearl, Kenneth R.; Yakimov, Milen T.

    2014-01-01

    A major direction in the theory of cluster algebras is to construct (quantum) cluster algebra structures on the (quantized) coordinate rings of various families of varieties arising in Lie theory. We prove that all algebras in a very large axiomatically defined class of noncommutative algebras possess canonical quantum cluster algebra structures. Furthermore, they coincide with the corresponding upper quantum cluster algebras. We also establish analogs of these results for a large class of Poisson nilpotent algebras. Many important families of coordinate rings are subsumed in the class we are covering, which leads to a broad range of applications of the general results to the above-mentioned types of problems. As a consequence, we prove the Berenstein–Zelevinsky conjecture [Berenstein A, Zelevinsky A (2005) Adv Math 195:405–455] for the quantized coordinate rings of double Bruhat cells and construct quantum cluster algebra structures on all quantum unipotent groups, extending the theorem of Geiß et al. [Geiß C, et al. (2013) Selecta Math 19:337–397] for the case of symmetric Kac–Moody groups. Moreover, we prove that the upper cluster algebras of Berenstein et al. [Berenstein A, et al. (2005) Duke Math J 126:1–52] associated with double Bruhat cells coincide with the corresponding cluster algebras. PMID:24982197

  9. Monodisperse cluster crystals: Classical and quantum dynamics.

    PubMed

    Díaz-Méndez, Rogelio; Mezzacapo, Fabio; Cinti, Fabio; Lechner, Wolfgang; Pupillo, Guido

    2015-11-01

    We study the phases and dynamics of a gas of monodisperse particles interacting via soft-core potentials in two spatial dimensions, which is of interest for soft-matter colloidal systems and quantum atomic gases. Using exact theoretical methods, we demonstrate that the equilibrium low-temperature classical phase simultaneously breaks continuous translational symmetry and dynamic space-time homogeneity, whose absence is usually associated with out-of-equilibrium glassy phenomena. This results in an exotic self-assembled cluster crystal with coexisting liquidlike long-time dynamical properties, which corresponds to a classical analog of supersolid behavior. We demonstrate that the effects of quantum fluctuations and bosonic statistics on cluster-glassy crystals are separate and competing: Zero-point motion tends to destabilize crystalline order, which can be restored by bosonic statistics. PMID:26651695

  10. Unconventional methods for clustering

    NASA Astrophysics Data System (ADS)

    Kotyrba, Martin

    2016-06-01

    Cluster analysis or clustering is a task of grouping a set of objects in such a way that objects in the same group (called a cluster) are more similar (in some sense or another) to each other than to those in other groups (clusters). It is the main task of exploratory data mining and a common technique for statistical data analysis used in many fields, including machine learning, pattern recognition, image analysis, information retrieval, and bioinformatics. The topic of this paper is one of the modern methods of clustering namely SOM (Self Organising Map). The paper describes the theory needed to understand the principle of clustering and descriptions of algorithm used with clustering in our experiments.

  11. Photo-induced brightening and broadening effects of gold quantum clusters

    NASA Astrophysics Data System (ADS)

    Huang, Hsiu-Ying; Lin, Chia-Hui; Lin, Cheng-An J.

    2016-04-01

    We describe the use of UV light under different radiation time induces a variety of fluorescence wavelength of gold quantum clusters. First, we synthesize blue-emitted gold quantum clusters by dissolving the gold trichloride in pure toluene. To simplify the expression, we assume that the several featured PL peak (425, 450, 470 nm) is the signal for blue-emitted gold quantum clusters. Undergo UV irradiation can brighten and broaden the PL spectra of gold quantum clusters, which are observed by the evolutional spectra versus exposure time. After UV light exposure, the major population of gold quantum clusters @425nm decreased and turned to gold quantum clusters@450nm, followed by the growing population of gold quantum clusters@470nm clusters. Until 2 hour exposure, the spectra become broad with major peak shifted to 525 nm. The tunable spectra from blue to green attributes to the induced growth of gold quantum clusters by UV irradiation. The UV energy indeed tunes and broadens the emission covering the whole visible-spectra range. Finally, we also utilize via proper selection of organic surfactant (such as: trioctyl phosphine, TOP) can coordinate the quantum yield enhancement of blue-emitted gold quantum clusters under UV irradiation. The experiment method is easily for gold quantum clusters synthesis. Thus we expect this materials can be developed for fluorescence labeling application in the future.

  12. Highly frustrated spin-lattice models of magnetism and their quantum phase transitions: A microscopic treatment via the coupled cluster method

    SciTech Connect

    Bishop, R. F.; Li, P. H. Y.; Campbell, C. E.

    2014-10-15

    We outline how the coupled cluster method of microscopic quantum many-body theory can be utilized in practice to give highly accurate results for the ground-state properties of a wide variety of highly frustrated and strongly correlated spin-lattice models of interest in quantum magnetism, including their quantum phase transitions. The method itself is described, and it is shown how it may be implemented in practice to high orders in a systematically improvable hierarchy of (so-called LSUBm) approximations, by the use of computer-algebraic techniques. The method works from the outset in the thermodynamic limit of an infinite lattice at all levels of approximation, and it is shown both how the 'raw' LSUBm results are themselves generally excellent in the sense that they converge rapidly, and how they may accurately be extrapolated to the exact limit, m → ∞, of the truncation index m, which denotes the only approximation made. All of this is illustrated via a specific application to a two-dimensional, frustrated, spin-half J{sub 1}{sup XXZ}−J{sub 2}{sup XXZ} model on a honeycomb lattice with nearest-neighbor and next-nearest-neighbor interactions with exchange couplings J{sub 1} > 0 and J{sub 2} ≡ κJ{sub 1} > 0, respectively, where both interactions are of the same anisotropic XXZ type. We show how the method can be used to determine the entire zero-temperature ground-state phase diagram of the model in the range 0 ≤ κ ≤ 1 of the frustration parameter and 0 ≤ Δ ≤ 1 of the spin-space anisotropy parameter. In particular, we identify a candidate quantum spin-liquid region in the phase space.

  13. Quantum cluster approach to the spinful Haldane-Hubbard model

    NASA Astrophysics Data System (ADS)

    Wu, Jingxiang; Faye, Jean Paul Latyr; Sénéchal, David; Maciejko, Joseph

    2016-02-01

    We study the spinful fermionic Haldane-Hubbard model at half-filling using a combination of quantum cluster methods: cluster perturbation theory, the variational cluster approximation, and cluster dynamical mean-field theory. We explore possible zero-temperature phases of the model as a function of onsite repulsive interaction strength and next-nearest-neighbor hopping amplitude and phase. Our approach allows us to access the regime of intermediate interaction strength, where charge fluctuations are significant and effective spin model descriptions may not be justified. Our approach also improves upon mean-field solutions of the Haldane-Hubbard model by retaining local quantum fluctuations and treating them nonperturbatively. We find a correlated topological Chern insulator for weak interactions and a topologically trivial Néel antiferromagnetic insulator for strong interactions. For intermediate interactions, we find that topologically nontrivial Néel antiferromagnetic insulating phases and/or a topologically nontrivial nonmagnetic insulating phase may be stabilized.

  14. High-performance dynamic quantum clustering on graphics processors

    NASA Astrophysics Data System (ADS)

    Wittek, Peter

    2013-01-01

    Clustering methods in machine learning may benefit from borrowing metaphors from physics. Dynamic quantum clustering associates a Gaussian wave packet with the multidimensional data points and regards them as eigenfunctions of the Schrödinger equation. The clustering structure emerges by letting the system evolve and the visual nature of the algorithm has been shown to be useful in a range of applications. Furthermore, the method only uses matrix operations, which readily lend themselves to parallelization. In this paper, we develop an implementation on graphics hardware and investigate how this approach can accelerate the computations. We achieve a speedup of up to two magnitudes over a multicore CPU implementation, which proves that quantum-like methods and acceleration by graphics processing units have a great relevance to machine learning.

  15. High-performance dynamic quantum clustering on graphics processors

    SciTech Connect

    Wittek, Peter

    2013-01-15

    Clustering methods in machine learning may benefit from borrowing metaphors from physics. Dynamic quantum clustering associates a Gaussian wave packet with the multidimensional data points and regards them as eigenfunctions of the Schroedinger equation. The clustering structure emerges by letting the system evolve and the visual nature of the algorithm has been shown to be useful in a range of applications. Furthermore, the method only uses matrix operations, which readily lend themselves to parallelization. In this paper, we develop an implementation on graphics hardware and investigate how this approach can accelerate the computations. We achieve a speedup of up to two magnitudes over a multicore CPU implementation, which proves that quantum-like methods and acceleration by graphics processing units have a great relevance to machine learning.

  16. Quantum Theoretical Study of KCl and LiCl Clusters

    NASA Astrophysics Data System (ADS)

    Koetter, Ted; Hira, Ajit; Salazar, Justin; Jaramillo, Danelle

    2014-03-01

    This research focuses on the theoretical study of molecular clusters to examine the chemical properties of small KnClnandLinCln clusters (n = 2 - 20). The potentially important role of these molecular species in biochemical and medicinal processes is well known. This work applies the hybrid ab initio methods of quantum chemistry to derive the different alkali-halide (MnHn) geometries. Of particular interest is the competition between hexagonal ring geometries and rock salt structures. Electronic energies, rotational constants, dipole moments, and vibrational frequencies for these geometries are calculated. Magic numbers for cluster stability are identified and are related to the property of cluster compactness. Mapping of the singlet, triplet, and quintet, potential energy surfaces is performed. Calculations were performed to examine the interactions of these clusters with some atoms and molecules of biological interest, including O, O2, and Fe. Potential design of new medicinal drugs is explored.

  17. Arbitrated quantum signature scheme based on cluster states

    NASA Astrophysics Data System (ADS)

    Yang, Yu-Guang; Lei, He; Liu, Zhi-Chao; Zhou, Yi-Hua; Shi, Wei-Min

    2016-03-01

    Cluster states can be exploited for some tasks such as topological one-way computation, quantum error correction, teleportation and dense coding. In this paper, we investigate and propose an arbitrated quantum signature scheme with cluster states. The cluster states are used for quantum key distribution and quantum signature. The proposed scheme can achieve an efficiency of 100 %. Finally, we also discuss its security against various attacks.

  18. Arbitrated quantum signature scheme based on cluster states

    NASA Astrophysics Data System (ADS)

    Yang, Yu-Guang; Lei, He; Liu, Zhi-Chao; Zhou, Yi-Hua; Shi, Wei-Min

    2016-06-01

    Cluster states can be exploited for some tasks such as topological one-way computation, quantum error correction, teleportation and dense coding. In this paper, we investigate and propose an arbitrated quantum signature scheme with cluster states. The cluster states are used for quantum key distribution and quantum signature. The proposed scheme can achieve an efficiency of 100 %. Finally, we also discuss its security against various attacks.

  19. Quantum mechanical cluster calculations of critical scintillationprocesses

    SciTech Connect

    Derenzo, Stephen E.; Klintenberg, Mattias K.; Weber, Marvin J.

    2000-02-22

    This paper describes the use of commercial quantum chemistrycodes to simu-late several critical scintillation processes. The crystalis modeled as a cluster of typically 50 atoms embedded in an array oftypically 5,000 point charges designed to reproduce the electrostaticfield of the infinite crystal. The Schrodinger equation is solved for theground, ionized, and excited states of the system to determine the energyand electron wavefunction. Computational methods for the followingcritical processes are described: (1) the formation and diffusion ofrelaxed holes, (2) the formation of excitons, (3) the trapping ofelectrons and holes by activator atoms, (4) the excitation of activatoratoms, and (5) thermal quenching. Examples include hole diffusion in CsI,the exciton in CsI, the excited state of CsI:Tl, the energy barrier forthe diffusion of relaxed holes in CaF2 and PbF2, and prompt hole trappingby activator atoms in CaF2:Eu and CdS:Te leading to an ultra-fast (<50ps) scintillation risetime.

  20. Document clustering methods, document cluster label disambiguation methods, document clustering apparatuses, and articles of manufacture

    DOEpatents

    Sanfilippo, Antonio; Calapristi, Augustin J.; Crow, Vernon L.; Hetzler, Elizabeth G.; Turner, Alan E.

    2009-12-22

    Document clustering methods, document cluster label disambiguation methods, document clustering apparatuses, and articles of manufacture are described. In one aspect, a document clustering method includes providing a document set comprising a plurality of documents, providing a cluster comprising a subset of the documents of the document set, using a plurality of terms of the documents, providing a cluster label indicative of subject matter content of the documents of the cluster, wherein the cluster label comprises a plurality of word senses, and selecting one of the word senses of the cluster label.

  1. Ab initio quantum dynamics using coupled-cluster.

    PubMed

    Kvaal, Simen

    2012-05-21

    The curse of dimensionality (COD) limits the current state-of-the-art ab initio propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC) method overcomes the COD in the sense that the method scales polynomially with the number of particles while still being size-consistent and extensive. We generalize the CC method to the time domain while allowing the single-particle functions to vary in an adaptive fashion as well, thereby creating a highly flexible, polynomially scaling approximation to the time-dependent Schrödinger equation. The method inherits size-consistency and extensivity from the CC method. The method is dubbed orbital-adaptive time-dependent coupled-cluster, and is a hierarchy of approximations to the now standard multi-configurational time-dependent Hartree method for fermions. A numerical experiment is also given. PMID:22612082

  2. Quantum chemical study of small palladium clusters

    NASA Astrophysics Data System (ADS)

    Efremenko, Irena; Sheintuch, Moshe

    1998-09-01

    The extended Hückel method with an electrostatic two-body correction has been used to find the structure of small Pd n clusters for n=2-13. Twins formation, with metal-metal bond lengths slightly smaller than those of bulk palladium, was found to be the preferential direction for cluster growth in the absence of external field. In accordance with the experimental results, these close-packed particles show a significant split in the valence d-zone. The energetic gap between HOMO and LUMO narrows from 3.217 to 0.68 eV as the cluster grows from two to 13 atoms. The LUMO has a bonding character toward Pd-Pd bonds, whereas HOMO is antibonding, so one can suggest that both donating and accepting interactions are favorable for strengthening of clusters. Occupation of 5s and 5p orbitals increases during cluster growth, while the net charge on the outer atoms remains very small. The results obtained for two to six atomic clusters are in good agreement with first principle calculations. Very close similarity with Rh cluster growth was observed.

  3. Cluster State Quantum Computation and the Repeat-Until Scheme

    NASA Astrophysics Data System (ADS)

    Kwek, L. C.

    Cluster state computation or the one way quantum computation (1WQC) relies on an initially highly entangled state (called a cluster state) and an appropriate sequence of single qubit measurements along different directions, together with feed-forward based on the measurement results, to realize a quantum computation process. The final result of the computation is obtained by measuring the last remaining qubits in the computational basis. In this short tutorial on cluster state quantum computation, we will also describe the basic ideas of a cluster state and proceed to describe how a single qubit operation can be done on a cluster state. Recently, we proposed a repeat-until-success (RUS) scheme that could effectively be used to realize one-way quantum computer on a hybrid system of photons and atoms. We will briefly describe this RUS scheme and show how it can be used to entangled two distant stationary qubits.

  4. An investigation on the structure, spectroscopy and thermodynamic aspects of Br2((-))(H2O)n clusters using a conjunction of stochastic and quantum chemical methods.

    PubMed

    Naskar, Pulak; Chaudhury, Pinaki

    2016-06-28

    In this work we obtained global as well as local structures of Br2((-))(H2O)n clusters for n = 2 to 6 followed by the study of IR-spectral features and thermochemistry for the structures. The way adopted by us to obtain structures is not the conventional one used in most cases. Here we at first generated excellent quality pre-optimized structures by exploring the suitable empirical potential energy surface using stochastic optimizer simulated annealing. These structures are then further refined using quantum chemical calculations to obtain the final structures, and spectral and thermodynamic features. We clearly showed that our approach results in very quick and better convergence which reduces the computational cost and obviously using the strategy we are able to get one [i.e. global] or more than one [i.e. global and local(s)] energetically lower structures than those which are already reported for a given cluster size. Moreover, IR-spectral results and the evolutionary trends in interaction energy, solvation energy and vertical detachment energy for global structures of each size have also been presented to establish the utility of the procedure employed. PMID:27251059

  5. On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters.

    PubMed

    Turi, László

    2016-04-21

    We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory(DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavitystructure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model. PMID:27389224

  6. On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

    NASA Astrophysics Data System (ADS)

    Turi, László

    2016-04-01

    We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

  7. Effective methods for quantum theories

    NASA Astrophysics Data System (ADS)

    Brahma, Suddhasattwa

    Whenever a full theory is unavailable, effective frameworks serve as powerful tools for examining physical phenomena below some energy scale. However, standard quantum field theory techniques are not always applicable in various exotic, yet physically relevant, systems. This thesis presents a new effective method for quantum theories, which is particularly tailored towards background independent theories such as gravity. Our main motivation is to utilize these techniques to extract the semi-classical dynamics from canonical quantum gravity theories. Application to field theoretic toy models of loop quantum gravity and non-associative quantum mechanics is elaborated in detail. We also extend this framework to fully constrained systems, as is required for gravity, and discuss several consequences for quantum gravity.

  8. Flexible quantum circuits using scalable continuous-variable cluster states

    NASA Astrophysics Data System (ADS)

    Alexander, Rafael N.; Menicucci, Nicolas C.

    2016-06-01

    We show that measurement-based quantum computation on scalable continuous-variable (CV) cluster states admits more quantum-circuit flexibility and compactness than similar protocols for standard square-lattice CV cluster states. This advantage is a direct result of the macronode structure of these states—that is, a lattice structure in which each graph node actually consists of several physical modes. These extra modes provide additional measurement degrees of freedom at each graph location, which can be used to manipulate the flow and processing of quantum information more robustly and with additional flexibility that is not available on an ordinary lattice.

  9. Quantum chemistry of the minimal CdSe clusters

    NASA Astrophysics Data System (ADS)

    Yang, Ping; Tretiak, Sergei; Masunov, Artëm E.; Ivanov, Sergei

    2008-08-01

    Colloidal quantum dots are semiconductor nanocrystals (NCs) which have stimulated a great deal of research and have attracted technical interest in recent years due to their chemical stability and the tunability of photophysical properties. While internal structure of large quantum dots is similar to bulk, their surface structure and passivating role of capping ligands (surfactants) are not fully understood to date. We apply ab initio wavefunction methods, density functional theory, and semiempirical approaches to study the passivation effects of substituted phosphine and amine ligands on the minimal cluster Cd2Se2, which is also used to benchmark different computational methods versus high level ab initio techniques. Full geometry optimization of Cd2Se2 at different theory levels and ligand coverage is used to understand the affinities of various ligands and the impact of ligands on cluster structure. Most possible bonding patterns between ligands and surface Cd/Se atoms are considered, including a ligand coordinated to Se atoms. The degree of passivation of Cd and Se atoms (one or two ligands attached to one atom) is also studied. The results suggest that B3LYP/LANL2DZ level of theory is appropriate for the system modeling, whereas frequently used semiempirical methods (such as AM1 and PM3) produce unphysical results. The use of hydrogen atom for modeling of the cluster passivating ligands is found to yield unphysical results as well. Hence, the surface termination of II-VI semiconductor NCs with hydrogen atoms often used in computational models should probably be avoided. Basis set superposition error, zero-point energy, and thermal corrections, as well as solvent effects simulated with polarized continuum model are found to produce minor variations on the ligand binding energies. The effects of Cd-Se complex structure on both the electronic band gap (highest occupied molecular orbital-lowest unoccupied molecular orbital energy difference) and ligand binding

  10. Structural, spectroscopic aspects, and electronic properties of (TiO2)n clusters: a study based on the use of natural algorithms in association with quantum chemical methods.

    PubMed

    Ganguly Neogi, Soumya; Chaudhury, Pinaki

    2014-01-01

    In this article, we propose a stochastic search-based method, namely genetic algorithm (GA) and simulated annealing (SA) in conjunction with density functional theory (DFT) to evaluate global and local minimum structures of (TiO2)n clusters with n = 1-12. Once the structures are established, we evaluate the infrared spectroscopic modes, cluster formation energy, vertical excitation energy, vertical ionization potential, vertical electron affinity, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps, and so forth. We show that an initial determination of structure using stochastic techniques (GA/SA), also popularly known as natural algorithms as their working principle mimics certain natural processes, and following it up with density functional calculations lead to high-quality structures for these systems. We have shown that the clusters tend to form three-dimensional networks. We compare our results with the available experimental and theoretical results. The results obtained from SA/GA-DFT technique agree well with available theoretical and experimental data of literature. PMID:24272539

  11. Generalized quantum kinetic expansion: Time scale separation between intra-cluster and inter-cluster kinetics

    SciTech Connect

    Tang, Zhoufei; Gong, Zhihao; Wu, Jianlan

    2015-09-14

    For a general two-cluster network, a new methodology of the cluster-based generalized quantum kinetic expansion (GQKE) is developed in the matrix formalism under two initial conditions: the local cluster equilibrium and system-bath factorized states. For each initial condition, the site population evolution follows exactly a distinct closed equation, where all the four terms involved are systematically expanded over inter-cluster couplings. For the system-bath factorized initial state, the numerical investigation of the two models, a biased (2, 1)-site system and an unbiased (2, 2)-site system, verifies the reliability of the GQKE and the relevance of higher-order corrections. The time-integrated site-to-site rates and the time evolution of site population reveal the time scale separation between intra-cluster and inter-cluster kinetics. The population evolution of aggregated clusters can be quantitatively described by the approximate cluster Markovian kinetics.

  12. The SMART CLUSTER METHOD - adaptive earthquake cluster analysis and declustering

    NASA Astrophysics Data System (ADS)

    Schaefer, Andreas; Daniell, James; Wenzel, Friedemann

    2016-04-01

    Earthquake declustering is an essential part of almost any statistical analysis of spatial and temporal properties of seismic activity with usual applications comprising of probabilistic seismic hazard assessments (PSHAs) and earthquake prediction methods. The nature of earthquake clusters and subsequent declustering of earthquake catalogues plays a crucial role in determining the magnitude-dependent earthquake return period and its respective spatial variation. Various methods have been developed to address this issue from other researchers. These have differing ranges of complexity ranging from rather simple statistical window methods to complex epidemic models. This study introduces the smart cluster method (SCM), a new methodology to identify earthquake clusters, which uses an adaptive point process for spatio-temporal identification. Hereby, an adaptive search algorithm for data point clusters is adopted. It uses the earthquake density in the spatio-temporal neighbourhood of each event to adjust the search properties. The identified clusters are subsequently analysed to determine directional anisotropy, focussing on a strong correlation along the rupture plane and adjusts its search space with respect to directional properties. In the case of rapid subsequent ruptures like the 1992 Landers sequence or the 2010/2011 Darfield-Christchurch events, an adaptive classification procedure is applied to disassemble subsequent ruptures which may have been grouped into an individual cluster using near-field searches, support vector machines and temporal splitting. The steering parameters of the search behaviour are linked to local earthquake properties like magnitude of completeness, earthquake density and Gutenberg-Richter parameters. The method is capable of identifying and classifying earthquake clusters in space and time. It is tested and validated using earthquake data from California and New Zealand. As a result of the cluster identification process, each event in

  13. Cluster-like coordinates in supersymmetric quantum field theory

    PubMed Central

    Neitzke, Andrew

    2014-01-01

    Recently it has become apparent that N=2 supersymmetric quantum field theory has something to do with cluster algebras. I review one aspect of the connection: supersymmetric quantum field theories have associated hyperkähler moduli spaces, and these moduli spaces carry a structure that looks like an extension of the notion of cluster variety. In particular, one encounters the usual variables and mutations of the cluster story, along with more exotic extra variables and generalized mutations. I focus on a class of examples where the underlying cluster varieties are moduli spaces of flat connections on surfaces, as considered by Fock and Goncharov [Fock V, Goncharov A (2006) Publ Math Inst Hautes Études Sci 103:1–211]. The work reviewed here is largely joint with Davide Gaiotto and Greg Moore. PMID:24982190

  14. Quantum chemical calculation of the equilibrium structures of small metal atom clusters

    NASA Technical Reports Server (NTRS)

    Kahn, L. R.

    1982-01-01

    Metal atom clusters are studied based on the application of ab initio quantum mechanical approaches. Because these large 'molecular' systems pose special practical computational problems in the application of the quantum mechanical methods, there is a special need to find simplifying techniques that do not compromise the reliability of the calculations. Research is therefore directed towards various aspects of the implementation of the effective core potential technique for the removal of the metal atom core electrons from the calculations.

  15. Tripartite Quantum Controlled Teleportation via Seven-Qubit Cluster State

    NASA Astrophysics Data System (ADS)

    Li, Wei; Zha, Xin-Wei; Qi, Jian-Xia

    2016-09-01

    In this paper, a theoretical scheme for tripartite quantum controlled teleportation is presented using the entanglement property of seven-qubit cluster state. This means that Alice wants to transmit a entangled state of particle a to Bob, Charlie wants to transmit a entangled state of particle b to David and Edison wants to transmit a entangled state of particle c to Ford via the control of the supervisor. In the end, we compared the aspects of quantum resource consumption, operation complexity, classical resource consumption, quantum information bits transmitted, success probability and efficiency with other schemes.

  16. Tripartite Quantum Controlled Teleportation via Seven-Qubit Cluster State

    NASA Astrophysics Data System (ADS)

    Li, Wei; Zha, Xin-Wei; Qi, Jian-Xia

    2016-04-01

    In this paper, a theoretical scheme for tripartite quantum controlled teleportation is presented using the entanglement property of seven-qubit cluster state. This means that Alice wants to transmit a entangled state of particle a to Bob, Charlie wants to transmit a entangled state of particle b to David and Edison wants to transmit a entangled state of particle c to Ford via the control of the supervisor. In the end, we compared the aspects of quantum resource consumption, operation complexity, classical resource consumption, quantum information bits transmitted, success probability and efficiency with other schemes.

  17. Quantum secret sharing with continuous-variable cluster states

    NASA Astrophysics Data System (ADS)

    Lau, Hoi-Kwan; Weedbrook, Christian

    2013-10-01

    We extend the formalism of cluster-state quantum secret sharing, as presented by Markham and Sanders [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.78.042309 78, 042309 (2008)] and Keet [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.82.062315 82, 062315 (2010)], to the continuous-variable regime. We show that both classical and quantum information can be shared by distributing continuous-variable cluster states through either public or private channels. We find that the adversary structure is completely denied from the secret if the cluster state is infinitely squeezed, but some secret information would be leaked if a realistic finitely squeezed state is employed. We suggest benchmarks to evaluate the security in the finitely squeezed cases. For the sharing of classical secrets, we borrow techniques from the continuous-variable quantum key distribution to compute the secret-sharing rate. For the sharing of quantum states, we estimate the amount of entanglement distilled for teleportation from each cluster state.

  18. Bidirectional Quantum Teleportation by Using Five-qubit Cluster State

    NASA Astrophysics Data System (ADS)

    Sang, Ming-huang

    2016-03-01

    We propose a scheme for bidirectional quantum teleportation by using a five-qubit cluster state. In our scheme, Alice can transmit an arbitrary two-qubit entangled state to Bob and at the same time Bob can teleport an arbitrary single-qubit state to Alice.

  19. Quantum effects on one-dimensional collision dynamics of fermion clusters

    NASA Astrophysics Data System (ADS)

    Ozaki, Jun'ichi; Tezuka, Masaki; Kawakami, Norio

    2012-12-01

    Recently, many experiments with cold atomic gases have been conducted from interest in the non-equilibrium dynamics of correlated quantum systems. Of these experiments, the mixing dynamics of fermion clusters motivates us to research cluster-cluster collision dynamics in one-dimensional Fermi systems. We adopt the one-dimensional Fermi-Hubbard model and apply the time-dependent density matrix renormalization group method. We simulate collisions between two fermion clusters of spin-up and spin-down and calculate reflectance of the clusters R changing the particle number in each cluster and the interaction strength between two fermions with up and down spins. We also evaluate the quasi-classical (independent collision) reflectance Rqc to compare it with R. The quasi-classical picture is quantitatively valid in the limit of weak interaction, but it is not valid when interaction is strong.

  20. Report of a Workshop on Parallelization of Coupled Cluster Methods

    SciTech Connect

    Rodney J. Bartlett Erik Deumens

    2008-05-08

    The benchmark, ab initio quantum mechanical methods for molecular structure and spectra are now recognized to be coupled-cluster theory. To benefit from the transiiton to tera- and petascale computers, such coupled-cluster methods must be created to run in a scalable fashion. This Workshop, held as a aprt of the 48th annual Sanibel meeting, at St. Simns, Island, GA, addressed that issue. Representatives of all the principal scientific groups who are addressing this topic were in attendance, to exchange information about the problem and to identify what needs to be done in the future. This report summarized the conclusions of the workshop.

  1. A New Elliptical Grid Clustering Method

    NASA Astrophysics Data System (ADS)

    Guansheng, Zheng

    A new base on grid clustering method is presented in this paper. This new method first does unsupervised learning on the high dimensions data. This paper proposed a grid-based approach to clustering. It maps the data onto a multi-dimensional space and applies a linear transformation to the feature space instead of to the objects themselves and then approach a grid-clustering method. Unlike the conventional methods, it uses a multidimensional hyper-eclipse grid cell. Some case studies and ideas how to use the algorithms are described. The experimental results show that EGC can discover abnormity shapes of clusters.

  2. Visual cluster analysis and pattern recognition methods

    DOEpatents

    Osbourn, Gordon Cecil; Martinez, Rubel Francisco

    2001-01-01

    A method of clustering using a novel template to define a region of influence. Using neighboring approximation methods, computation times can be significantly reduced. The template and method are applicable and improve pattern recognition techniques.

  3. Clustering and decoherence of correlated spins under double quantum dynamics

    NASA Astrophysics Data System (ADS)

    Sánchez, Claudia M.; Acosta, Rodolfo H.; Levstein, Patricia R.; Pastawski, Horacio M.; Chattah, Ana K.

    2014-10-01

    We present an improved approach for the study of the evolution of spin correlations and decoherence in multiple quantum nuclear magnetic resonance experiments. The infinite system, constituted by the protons of a polycrystalline adamantane sample, evolves under a double quantum Hamiltonian. The distribution of multiple quantum coherence orders is represented by a contribution of spin clusters with different sizes that exchange spins, increasing their size with the evolution time. A cluster with nearly exponential growth at all times is observed, in agreement with previous models. Remarkably, a small cluster that stabilizes in a size corresponding to 18 correlated spins is revealed. In addition, by performing a renormalization of the obtained data with the experimental Loschmidt echo, the contribution of the different clusters to the observable signal is determined. This procedure accounts for the effect of decoherence on the evolution of the system, and allows setting the range of confidence of the experimental data. Our analysis confirms the natural hint that, correlated states involving higher coherence orders are far more sensitive to the uncontrolled decoherent interactions, than those involving lower orders.

  4. Simple scheme for expanding photonic cluster states for quantum information

    SciTech Connect

    Kalasuwan, P.; Laing, A.; Coggins, J.; Callaway, M.; O'Brien, J. L.; Mendoza, G.; Nagata, T.; Takeuchi, S.; Stefanov, A.

    2010-06-15

    We show how an entangled cluster state encoded in the polarization of single photons can be straightforwardly expanded by deterministically entangling additional qubits encoded in the path degree of freedom of the constituent photons. This can be achieved using a polarization-path controlled-phase gate. We experimentally demonstrate a practical and stable realization of this approach by using a Sagnac interferometer to entangle a path qubit and polarization qubit on a single photon. We demonstrate precise control over phase of the path qubit to change the measurement basis and experimentally demonstrate properties of measurement-based quantum computing using a two-photon, three-qubit cluster state.

  5. Quantum Teleportation of Three and Four-Qubit State Using Multi-qubit Cluster States

    NASA Astrophysics Data System (ADS)

    Li, Yuan-hua; Li, Xiao-lan; Nie, Li-ping; Sang, Ming-huang

    2016-03-01

    We provide various schemes for quantum teleportation by using the four and five qubit cluster states. Explicit protocols for the perfect quantum teleportation of three and four qubit states are illustrated. It is found that the four-qubit cluster state can be used for perfect quantum teleportation of a special form of three-qubit state and the five-qubit cluster state can be used for perfect quantum teleportation of a special form of four-qubit state.

  6. Self consistency grouping: a stringent clustering method

    PubMed Central

    2012-01-01

    Background Numerous types of clustering like single linkage and K-means have been widely studied and applied to a variety of scientific problems. However, the existing methods are not readily applicable for the problems that demand high stringency. Methods Our method, self consistency grouping, i.e. SCG, yields clusters whose members are closer in rank to each other than to any member outside the cluster. We do not define a distance metric; we use the best known distance metric and presume that it measures the correct distance. SCG does not impose any restriction on the size or the number of the clusters that it finds. The boundaries of clusters are determined by the inconsistencies in the ranks. In addition to the direct implementation that finds the complete structure of the (sub)clusters we implemented two faster versions. The fastest version is guaranteed to find only the clusters that are not subclusters of any other clusters and the other version yields the same output as the direct implementation but does so more efficiently. Results Our tests have demonstrated that SCG yields very few false positives. This was accomplished by introducing errors in the distance measurement. Clustering of protein domain representatives by structural similarity showed that SCG could recover homologous groups with high precision. Conclusions SCG has potential for finding biological relationships under stringent conditions. PMID:23320864

  7. Clustering of ions at atomic dimensions in quantum plasmas

    NASA Astrophysics Data System (ADS)

    Shukla, Padma K.; Eliasson, Bengt; Eliasson

    2013-08-01

    By means of particle simulations of the equations of motion for ions interacting among themselves under the influence of newly discovered Shukla-Eliasson attractive force (SEAF) in a dense quantum plasma, we demonstrate that the SEAF can bring ions closer at atomic dimensions. We present simulation results of the dynamics of an ensemble of ions in the presence of the SEAF without and with confining external potentials and collisions between ions and degenerate electrons. Our particle simulations reveal that under the SEAF, ions attract each other, come closer, and form ionic clusters in the bath of degenerate electrons that shield ions. Furthermore, an external confining potential produces robust ion clusters that can have cigar- and ball-like shapes, which remain stable when the confining potential is removed. The stability of ion clusters is discussed. Our results may have applications to solid density plasmas (density exceeding 1023 per cm3), where the electrons will be degenerate and quantum forces due to the electron recoil effect caused by the overlapping of electron wave functions and electron tunneling through the Bohm potential, electron-exchange and electron-exchange and electron correlations associated with electron-1/2 spin effect, and the quantum statistical pressure of the degenerate electrons play a decisive role.

  8. Generation of cluster states in optomechanical quantum systems

    NASA Astrophysics Data System (ADS)

    Houhou, Oussama; Aissaoui, Habib; Ferraro, Alessandro

    2015-12-01

    We consider an optomechanical quantum system composed of a single cavity mode interacting with N mechanical resonators. We propose a scheme for generating continuous-variable graph states of arbitrary size and shape, including the so-called cluster states for universal quantum computation. The main feature of this scheme is that, differently from previous approaches, the graph states are hosted in the mechanical degrees of freedom rather than in the radiative ones. Specifically, via a 2 N -tone drive, we engineer a linear Hamiltonian which is instrumental to dissipatively drive the system to the desired target state. The robustness of this scheme is assessed against finite interaction times and mechanical noise, confirming it as a valuable approach towards quantum state engineering for continuous-variable computation in a solid-state platform.

  9. Method of searching for neutron clusters

    NASA Astrophysics Data System (ADS)

    Dudkin, G. N.; Garapatskii, A. A.; Padalko, V. N.

    2014-10-01

    A new method of searching for neutron clusters (multineutrons) composed of neutrons bound by nuclear forces has been introduced and implemented. The method is based on the search for daughter nuclei that emerge at the nuclei cluster decay of 252Cf to neutron clusters. The effect of long-time build-up of daughter nuclei with a high atomic number and long half-life was utilized. The results are interpreted as evidence of the cluster decay of 252Cf to daughter nucleus 232U (half-life of T1/2= 68.9 years). The emergence of 232U is attributed to emission of neutron clusters consisting of eight neutrons - octaneutrons. The emission probability of octaneutrons against α-decay probability of 252Cf is defined equal to λC/λα=1.74×10-6.

  10. Determining Cluster Reddenings: A New Method

    NASA Astrophysics Data System (ADS)

    Miller, Nathan A.; Hong, Linh N.; Friel, Eileen D.; Janes, Kenneth A.

    1995-12-01

    We have developed a technique for determining the reddening to open clusters by using the equivalent width of the Balmer line, Hβ , to determine the intrinsic color of early-type stars in the clusters' fields. Our technique attempts to quantify spectral classification in spectra of moderate resolution using the temperature sensitivity of the Hβ line. We also use the strength of secondary indicators like Mgb (5170 Angstroms) to help distinguish spectral type for stars near A0, where the H-line strength is double-valued with respect to color. Members of the well-studied open cluster M67 were used to develop the calibration. The moderate resolution spectra used in this project were taken with the multi-object spectrographs at the CTIO and KPNO 4-meter telescopes. The calibrating cluster M67 could be observed from both sites, allowing the two data sets to be consistently combined. The two observations of M67 also resulted in a large number of calibrating stars, giving a well-defined relationship between (Hβ ) strength and intrinsic color for stars of known luminosity class. The calibration has been applied to obtain estimates of intrinsic color and thus reddening to individual stars in the fields of a number of open clusters, and the distribution of reddening with distance then constrains the reddening along the line of sight to the clusters. For clusters whose parameters are known, the technique gives excellent agreement with previously published estimates of reddening. The method also provides reddening estimates to a number of open clusters that lack estimates of reddening by traditional methods, such as King 5 and 11, Be 17, 20, 31, 32, and 39, To 2, Pi 2, Cr 261. These clusters include the oldest and most distant open clusters known, and improved estimates of their reddening are crucial for accurate determinations of cluster age and metallicity.

  11. Perspectives for quantum interference with biomolecules and biomolecular clusters

    NASA Astrophysics Data System (ADS)

    Geyer, P.; Sezer, U.; Rodewald, J.; Mairhofer, L.; Dörre, N.; Haslinger, P.; Eibenberger, S.; Brand, C.; Arndt, M.

    2016-06-01

    Modern quantum optics encompasses a wide field of phenomena that are either related to the discrete quantum nature of light, the quantum wave nature of matter or light–matter interactions. We here discuss new perspectives for quantum optics with biological nanoparticles. We focus in particular on the prospects of matter-wave interferometry with amino acids, nucleotides, polypeptides or DNA strands. We motivate the challenge of preparing these objects in a ‘biomimetic’ environment and argue that hydrated molecular beam sources are promising tools for quantum-assisted metrology. The method exploits the high sensitivity of matter-wave interference fringes to dephasing and shifts in the presence of external perturbations to access and determine molecular properties.

  12. Method for assaying clustered DNA damages

    DOEpatents

    Sutherland, Betsy M.

    2004-09-07

    Disclosed is a method for detecting and quantifying clustered damages in DNA. In this method, a first aliquot of the DNA to be tested for clustered damages with one or more lesion-specific cleaving reagents under conditions appropriate for cleavage of the DNA to produce single-strand nicks in the DNA at sites of damage lesions. The number average molecular length (Ln) of double stranded DNA is then quantitatively determined for the treated DNA. The number average molecular length (Ln) of double stranded DNA is also quantitatively determined for a second, untreated aliquot of the DNA. The frequency of clustered damages (.PHI..sub.c) in the DNA is then calculated.

  13. Coupled Cluster Methods in Lattice Gauge Theory

    NASA Astrophysics Data System (ADS)

    Watson, Nicholas Jay

    Available from UMI in association with The British Library. Requires signed TDF. The many body coupled cluster method is applied to Hamiltonian pure lattice gauge theories. The vacuum wavefunction is written as the exponential of a single sum over the lattice of clusters of gauge invariant operators at fixed relative orientation and separation, generating excitations of the bare vacuum. The basic approximation scheme involves a truncation according to geometrical size on the lattice of the clusters in the wavefunction. For a wavefunction including clusters up to a given size, all larger clusters generated in the Schrodinger equation are discarded. The general formalism is first given, including that for excited states. Two possible procedures for discarding clusters are considered. The first involves discarding clusters describing excitations of the bare vacuum which are larger than those in the given wavefunction. The second involves rearranging the clusters so that they describe fluctuations of the gauge invariant excitations about their self-consistently calculated expectation values, and then discarding fluctuations larger then those in the given wavefunction. The coupled cluster method is applied to the Z_2 and Su(2) models in 2 + 1D. For the Z_2 model, the first procedure gives poor results, while the second gives wavefunctions which explicitly display a phase transition with critical couplings in good agreement with those obtained by other methods. For the SU(2) model, the first procedure also gives poor results, while the second gives vacuum wavefunctions valid at all couplings. The general properties of the wavefunctions at weak coupling are discussed. Approximations with clusters spanning up to four plaquettes are considered. Excited states are calculated, yielding mass gaps with fair scaling properties. Insight is obtained into the form of the wavefunctions at all couplings.

  14. Review of methods for handling confounding by cluster and informative cluster size in clustered data

    PubMed Central

    Seaman, Shaun; Pavlou, Menelaos; Copas, Andrew

    2014-01-01

    Clustered data are common in medical research. Typically, one is interested in a regression model for the association between an outcome and covariates. Two complications that can arise when analysing clustered data are informative cluster size (ICS) and confounding by cluster (CBC). ICS and CBC mean that the outcome of a member given its covariates is associated with, respectively, the number of members in the cluster and the covariate values of other members in the cluster. Standard generalised linear mixed models for cluster-specific inference and standard generalised estimating equations for population-average inference assume, in general, the absence of ICS and CBC. Modifications of these approaches have been proposed to account for CBC or ICS. This article is a review of these methods. We express their assumptions in a common format, thus providing greater clarity about the assumptions that methods proposed for handling CBC make about ICS and vice versa, and about when different methods can be used in practice. We report relative efficiencies of methods where available, describe how methods are related, identify a previously unreported equivalence between two key methods, and propose some simple additional methods. Unnecessarily using a method that allows for ICS/CBC has an efficiency cost when ICS and CBC are absent. We review tools for identifying ICS/CBC. A strategy for analysis when CBC and ICS are suspected is demonstrated by examining the association between socio-economic deprivation and preterm neonatal death in Scotland. PMID:25087978

  15. Theoretical Studies of the Structure and Dynamics of Quantum Liquid Clusters

    NASA Astrophysics Data System (ADS)

    McMahon, Michele Ann

    quantum cluster environment. We present a new Golden Rule-based method which uses Laplace transform and DMC techniques to calculate linewidths and energy differences for energy transfer processes. Results are shown for a harmonic oscillator and for impurity-to-cluster transfer in rm Cl_2He_6. This method is general and requires no explicit knowledge of final states.

  16. Quantum cluster equilibrium model of N-methylformamide-water binary mixtures

    NASA Astrophysics Data System (ADS)

    von Domaros, Michael; Jähnigen, Sascha; Friedrich, Joachim; Kirchner, Barbara

    2016-02-01

    The established quantum cluster equilibrium (QCE) approach is refined and applied to N-methylformamide (NMF) and its aqueous solution. The QCE method is split into two iterative cycles: one which converges to the liquid phase solution of the QCE equations and another which yields the gas phase. By comparing Gibbs energies, the thermodynamically stable phase at a given temperature and pressure is then chosen. The new methodology avoids metastable solutions and allows a different treatment of the mean-field interactions within the gas and liquid phases. These changes are of crucial importance for the treatment of binary mixtures. For the first time in a QCE study, the cis-trans-isomerism of a species (NMF) is explicitly considered. Cluster geometries and frequencies are calculated using density functional theory (DFT) and complementary coupled cluster single point energies are used to benchmark the DFT results. Independent of the selected quantum-chemical method, a large set of clusters is required for an accurate thermodynamic description of the binary mixture. The liquid phase of neat NMF is found to be dominated by the cyclic trans-NMF pentamer, which can be interpreted as a linear trimer that is stabilized by explicit solvation of two further NMF molecules. This cluster reflects the known hydrogen bond network preferences of neat NMF.

  17. Quantum cluster equilibrium model of N-methylformamide-water binary mixtures.

    PubMed

    von Domaros, Michael; Jähnigen, Sascha; Friedrich, Joachim; Kirchner, Barbara

    2016-02-14

    The established quantum cluster equilibrium (QCE) approach is refined and applied to N-methylformamide (NMF) and its aqueous solution. The QCE method is split into two iterative cycles: one which converges to the liquid phase solution of the QCE equations and another which yields the gas phase. By comparing Gibbs energies, the thermodynamically stable phase at a given temperature and pressure is then chosen. The new methodology avoids metastable solutions and allows a different treatment of the mean-field interactions within the gas and liquid phases. These changes are of crucial importance for the treatment of binary mixtures. For the first time in a QCE study, the cis-trans-isomerism of a species (NMF) is explicitly considered. Cluster geometries and frequencies are calculated using density functional theory (DFT) and complementary coupled cluster single point energies are used to benchmark the DFT results. Independent of the selected quantum-chemical method, a large set of clusters is required for an accurate thermodynamic description of the binary mixture. The liquid phase of neat NMF is found to be dominated by the cyclic trans-NMF pentamer, which can be interpreted as a linear trimer that is stabilized by explicit solvation of two further NMF molecules. This cluster reflects the known hydrogen bond network preferences of neat NMF. PMID:26874486

  18. Molecular Limits to the Quantum Confinement Model in Diamond Clusters

    SciTech Connect

    Willey, T M; Bostedt, C; van Buuren, T; Dahl, J E; Liu, S E; Carlson, R K; Terminello, L J; Moller, T

    2005-04-07

    The electronic structure of monodisperse, hydrogen-passivated diamond clusters in the gas phase has been studied with x-ray absorption spectroscopy. The data show that the bulk-related unoccupied states do not exhibit any quantum confinement. Additionally, density of states below the bulk absorption edge appears, consisting of features correlated to CH and CH{sub 2} hydrogen surface termination, resulting in an effective red shift of the lowest unoccupied states. The results contradict the commonly used and very successful quantum confinement model for semiconductors which predicts increasing band edge blue shifts with decreasing particle size. Our findings indicate that in the ultimate size limit for nanocrystals a more molecular description is necessary.

  19. Universal clusters as building blocks of stable quantum matter

    NASA Astrophysics Data System (ADS)

    Endo, Shimpei; García-García, Antonio M.; Naidon, Pascal

    2016-05-01

    We present an exploratory study that suggests that Efimov physics, a leading research theme in few-body quantum physics, can also induce stable many-body ground states whose building blocks are universal clusters. We identify a range of parameters in a mass-and-density-imbalanced two-species fermionic mixture for which the ground state is a gas of Efimov-related universal trimers. An explicit calculation of the trimer-trimer interaction reveals that the trimer phase is an SU(3) Fermi liquid stable against recombination losses. We propose to experimentally observe this phase in a fermionic 53Cr-6Li mixture.

  20. Overcoming statistical error and bias in quantum Monte Carlo: Application to metal-doped helium clusters

    NASA Astrophysics Data System (ADS)

    Warren, Gary Lee, Jr.

    2005-11-01

    Quantum Monte Carlo (QMC) methods are a class of powerful computer simulation techniques for solving the many-body Schrodinger equation. These techniques deliver essentially exact results and boast favorable computational scaling with system size. Calculations provide a full quantum mechanical treatment and may be carried to arbitrary precision. These characteristics make QMC a promising choice for the investigation of doped helium clusters, where quantum effects are substantial. Stochastic in nature, QMC methods are susceptible to statistical bias and error, which must be carefully controlled. Moreover, the relationship between the finite sampling error and the statistical uncertainty in observables has never been systematically investigated. Estimates of arbitrary observables are often substandard and can be plagued by statistical uncertainties an order of magnitude or greater than those for corresponding estimates of the energy. In this work, we present an analysis of how finite populations, importance sampling, and dimensionality affect the statistical uncertainties in QMC estimates of arbitrary observables. We find that the uncertainty depends exponentially on the dimensionality of the system, independent of the observable or nature of the system. This provides insight into the minimal population sizes and importance sampling requirements necessary to obtain useful QMC estimates of properties in high-dimensional systems. With this understanding, we develop new, more robust energy optimization procedures for cluster wavefunctions. We also implement a high quality eight parameter ansatz for the investigation of both pure and doped helium cluster systems. Compared to exact DMC results, the optimized wavefunctions recover over 90% of the total energy for clusters of size n ≤ 20. Finally, we apply this knowledge directly to the study of the solvation behavior of neutral calcium and magnesium impurities in helium nanodroplets. Diffusion Monte Carlo calculations

  1. Smarter clustering methods for SNP genotype calling

    PubMed Central

    Lin, Yan; Tseng, George C.; Cheong, Soo Yeon; Bean, Lora J. H.; Sherman, Stephanie L.; Feingold, Eleanor

    2008-01-01

    Motivation: Most genotyping technologies for single nucleotide polymorphism (SNP) markers use standard clustering methods to ‘call’ the SNP genotypes. These methods are not always optimal in distinguishing the genotype clusters of a SNP because they do not take advantage of specific features of the genotype calling problem. In particular, when family data are available, pedigree information is ignored. Furthermore, prior information about the distribution of the measurements for each cluster can be used to choose an appropriate model-based clustering method and can significantly improve the genotype calls. One special genotyping problem that has never been discussed in the literature is that of genotyping of trisomic individuals, such as individuals with Down syndrome. Calling trisomic genotypes is a more complicated problem, and the addition of external information becomes very important. Results: In this article, we discuss the impact of incorporating external information into clustering algorithms to call the genotypes for both disomic and trisomic data. We also propose two new methods to call genotypes using family data. One is a modification of the K-means method and uses the pedigree information by updating all members of a family together. The other is a likelihood-based method that combines the Gaussian or beta-mixture model with pedigree information. We compare the performance of these two methods and some other existing methods using simulation studies. We also compare the performance of these methods on a real dataset generated by the Illumina platform (www.illumina.com). Availability: The R code for the family-based genotype calling methods (SNPCaller) is available to be downloaded from the following website: http://watson.hgen.pitt.edu/register. Contact: liny@upmc.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:18826959

  2. Non-linear optical properties of gold quantum clusters. The smaller the better.

    PubMed

    Russier-Antoine, Isabelle; Bertorelle, Franck; Vojkovic, Marin; Rayane, Driss; Salmon, Estelle; Jonin, Christian; Dugourd, Philippe; Antoine, Rodolphe; Brevet, Pierre-François

    2014-11-21

    By developing a new method for synthesizing atomically monodisperse Au15 nanoclusters stabilized with glutathione molecules and using the current state-of-the-art methods for synthesizing monodisperse protected Au25 nanoclusters, we investigated their nonlinear optical (NLO) properties after two-photon absorption. The two-photon emission spectra and the first hyperpolarizabilities of these particles were obtained using, in particular, a hyper-Rayleigh scattering technique. The influence on NLO of the excitation wavelength, the size as well as the nature of the ligands is also explored and discussed. Au15, the smallest stable thiolated gold nanocluster, presents remarkable nonlinear properties with respect to two-photon processes. The two-photon absorption cross-section at 780 nm for Au15 is ∼65,700 GM. This experimental cross-section value points to a quantum yield for two-photon emission of about 3 × 10(-7) at 475 nm for Au15. The first hyperpolarizability β for Au15 clusters (509 × 10(-30) esu), as compared to Au25 clusters (128 × 10(-30) esu), is larger considering the difference in the number of gold atoms. Also, 10(30) β per atom values reported for Au15 and Au25 clusters are more than two orders of magnitude larger than the values reported for Au NPs in the size range 10-50 nm, outlining the quantum cluster regime. PMID:25268982

  3. Using Dynamic Quantum Clustering to Analyze Hierarchically Heterogeneous Samples on the Nanoscale

    SciTech Connect

    Hume, Allison; /Princeton U. /SLAC

    2012-09-07

    Dynamic Quantum Clustering (DQC) is an unsupervised, high visual data mining technique. DQC was tested as an analysis method for X-ray Absorption Near Edge Structure (XANES) data from the Transmission X-ray Microscopy (TXM) group. The TXM group images hierarchically heterogeneous materials with nanoscale resolution and large field of view. XANES data consists of energy spectra for each pixel of an image. It was determined that DQC successfully identifies structure in data of this type without prior knowledge of the components in the sample. Clusters and sub-clusters clearly reflected features of the spectra that identified chemical component, chemical environment, and density in the image. DQC can also be used in conjunction with the established data analysis technique, which does require knowledge of components present.

  4. Growth of atmospheric clusters involving cluster-cluster collisions: comparison of different growth rate methods

    NASA Astrophysics Data System (ADS)

    Kontkanen, Jenni; Olenius, Tinja; Lehtipalo, Katrianne; Vehkamäki, Hanna; Kulmala, Markku; Lehtinen, Kari E. J.

    2016-05-01

    We simulated the time evolution of atmospheric cluster concentrations in a one-component system where not only do clusters grow by condensation of monomers, but cluster-cluster collisions also significantly contribute to the growth of the clusters. Our aim was to investigate the consistency of the growth rates of sub-3 nm clusters determined with different methods and the validity of the common approach to use them to estimate particle formation rates. We compared the growth rate corresponding to particle fluxes (FGR), the growth rate derived from the appearance times of clusters (AGR), and the growth rate calculated based on irreversible vapor condensation (CGR). We found that the relation between the different growth rates depends strongly on the external conditions and the properties of the model substance. The difference between the different growth rates was typically highest at the smallest, sub-2 nm sizes. FGR was generally lower than AGR and CGR; at the smallest sizes the difference was often very large, while at sizes larger than 2 nm the growth rates were closer to each other. AGR and CGR were in most cases close to each other at all sizes. The difference between the growth rates was generally lower in conditions where cluster concentrations were high, and evaporation and other losses were thus less significant. Furthermore, our results show that the conventional method used to determine particle formation rates from growth rates may give estimates far from the true values. Thus, care must be taken not only in how the growth rate is determined but also in how it is applied.

  5. Permanent excimer superstructures by supramolecular networking of metal quantum clusters.

    PubMed

    Santiago-Gonzalez, Beatriz; Monguzzi, Angelo; Azpiroz, Jon Mikel; Prato, Mirko; Erratico, Silvia; Campione, Marcello; Lorenzi, Roberto; Pedrini, Jacopo; Santambrogio, Carlo; Torrente, Yvan; De Angelis, Filippo; Meinardi, Francesco; Brovelli, Sergio

    2016-08-01

    Excimers are evanescent quasi-particles that typically form during collisional intermolecular interactions and exist exclusively for their excited-state lifetime. We exploited the distinctive structure of metal quantum clusters to fabricate permanent excimer-like colloidal superstructures made of ground-state noninteracting gold cores, held together by a network of hydrogen bonds between their capping ligands. This previously unknown aggregation state of matter, studied through spectroscopic experiments and ab initio calculations, conveys the photophysics of excimers into stable nanoparticles, which overcome the intrinsic limitation of excimers in single-particle applications-that is, their nearly zero formation probability in ultra-diluted solutions. In vitro experiments demonstrate the suitability of the superstructures as nonresonant intracellular probes and further reveal their ability to scavenge reactive oxygen species, which enhances their potential as anticytotoxic agents for biomedical applications. PMID:27493181

  6. Permanent excimer superstructures by supramolecular networking of metal quantum clusters

    NASA Astrophysics Data System (ADS)

    Santiago-Gonzalez, Beatriz; Monguzzi, Angelo; Azpiroz, Jon Mikel; Prato, Mirko; Erratico, Silvia; Campione, Marcello; Lorenzi, Roberto; Pedrini, Jacopo; Santambrogio, Carlo; Torrente, Yvan; De Angelis, Filippo; Meinardi, Francesco; Brovelli, Sergio

    2016-08-01

    Excimers are evanescent quasi-particles that typically form during collisional intermolecular interactions and exist exclusively for their excited-state lifetime. We exploited the distinctive structure of metal quantum clusters to fabricate permanent excimer-like colloidal superstructures made of ground-state noninteracting gold cores, held together by a network of hydrogen bonds between their capping ligands. This previously unknown aggregation state of matter, studied through spectroscopic experiments and ab initio calculations, conveys the photophysics of excimers into stable nanoparticles, which overcome the intrinsic limitation of excimers in single-particle applications—that is, their nearly zero formation probability in ultra-diluted solutions. In vitro experiments demonstrate the suitability of the superstructures as nonresonant intracellular probes and further reveal their ability to scavenge reactive oxygen species, which enhances their potential as anticytotoxic agents for biomedical applications.

  7. Quantum transport through Ga2As2 cluster

    NASA Astrophysics Data System (ADS)

    Liu, Fu-Ti; Cheng, Yan; Yang, Fu-Bin; Chen, Xiang-Rong

    2014-06-01

    The electronic transport properties of Ga2As2 cluster, which is sandwiched between two semiinfinite Au (1 0 0)-3 × 3 pyramical-shaped electrodes with the Ga-Ga axis of the cluster parallel to the transport direction and the As-As axis of the cluster parallel to the transport direction, respectively, is investigated with a combination of density functional theory and the non-equilibrium Green's function method. We have simulated the nanoscale junctions breaking process and found that the conductance of cluster decreases then increases when the contact is pulled apart in two configurations. We analyzed the difference of conductance from transmission spectra and projected density of states, and calculated the I-V characteristics of devices in this two configurations when dz = 2.0 Å. The I-V curves display a linear characteristics in the voltage range of 0 ˜ 2.2 V. The negative differential resistance appears within a small range of voltage in the junctions with As-As axis of the cluster parallel to the transport direction when bias is larger than 2.2 V.

  8. Quantum speedup of Monte Carlo methods

    PubMed Central

    Montanaro, Ashley

    2015-01-01

    Monte Carlo methods use random sampling to estimate numerical quantities which are hard to compute deterministically. One important example is the use in statistical physics of rapidly mixing Markov chains to approximately compute partition functions. In this work, we describe a quantum algorithm which can accelerate Monte Carlo methods in a very general setting. The algorithm estimates the expected output value of an arbitrary randomized or quantum subroutine with bounded variance, achieving a near-quadratic speedup over the best possible classical algorithm. Combining the algorithm with the use of quantum walks gives a quantum speedup of the fastest known classical algorithms with rigorous performance bounds for computing partition functions, which use multiple-stage Markov chain Monte Carlo techniques. The quantum algorithm can also be used to estimate the total variation distance between probability distributions efficiently. PMID:26528079

  9. A Survey of Quantum Lyapunov Control Methods

    PubMed Central

    2013-01-01

    The condition of a quantum Lyapunov-based control which can be well used in a closed quantum system is that the method can make the system convergent but not just stable. In the convergence study of the quantum Lyapunov control, two situations are classified: nondegenerate cases and degenerate cases. For these two situations, respectively, in this paper the target state is divided into four categories: the eigenstate, the mixed state which commutes with the internal Hamiltonian, the superposition state, and the mixed state which does not commute with the internal Hamiltonian. For these four categories, the quantum Lyapunov control methods for the closed quantum systems are summarized and analyzed. Particularly, the convergence of the control system to the different target states is reviewed, and how to make the convergence conditions be satisfied is summarized and analyzed. PMID:23766732

  10. A new source for quantum optics with biomolecules and biomolecular clusters

    NASA Astrophysics Data System (ADS)

    Marksteiner, Markus; Haslinger, Philipp; Ulbricht, Hendrik; Arndt, Markus

    2008-03-01

    We present recent progress towards matter wave experiments with amino acids, polypeptides and large biomolecular clusters. All successful experiments on macromolecule interferometry so far, with fullerenes, fullerene derivates and large perfluoroalkyl-functionalized azobenzenes used effusive beam sources. The combination of Stark deflectometry with quantum interferometry also allowed us to create a new device for precisely measuring electric susceptibilities of large molecules in the gas phase. In order to apply quantum interference to molecules of biological interest, we have now implemented a pulsed laser desorption source. The combination of UV laser desorption into an intense noble gas jet and single-photon ionization by a VUV excimer laser (157nm) allows us to observe intense neutral jets of amino acids (e.g. Tryptophan), nucleotides (e.g. Guanin) and polypeptides ranging from tri-peptides to Gramicidin. Remarkably, we also found a new method for producing large neutral amino acid clusters, such as for instance Trp30, with masses exceeding 6000 amu: the addition of alkaline Earth salts in the desorption process leads to the inclusion of at least one metal atom per complex and is sufficient to catalyze the cluster formation process.

  11. Quantum transport in randomly diluted quantum percolation clusters in two dimensions

    NASA Astrophysics Data System (ADS)

    Cuansing, Eduardo; Nakanishi, Hisao

    2008-02-01

    We study the hopping transport of a quantum particle through finite, randomly diluted percolation clusters in two dimensions. We investigate how the transmission coefficient T behaves as a function of the energy E of the particle, the occupation concentration p of the disordered cluster, the size of the underlying lattice, and the type of connection chosen between the cluster and the input and output leads. We investigate both the point-to-point contacts and the busbar type of connection. For highly diluted clusters we find the behavior of the transmission to be independent of the type of connection. As the amount of dilution is decreased we find sharp variations in transmission. These variations are the remnants of the resonances at the ordered, zero-dilution, limit. For particles with energies within 0.25≤E≤1.75 (relative to the hopping integral) and with underlying square lattices of size 20×20, the configurations begin transmitting near pα=0.60 with T against p curves following a common pattern as the amount of dilution is decreased. Near pβ=0.90 this pattern is broken and the transmission begins to vary with the energy. In the asymptotic limit of very large clusters we find the systems to be totally reflecting in almost all cases. A few clear exceptions we find are when the amount of dilution is very low, when the particle has energy close to a resonance value at the ordered limit, and when the particle has energy at the middle of the band. These three cases, however, may not exhaust all possible exceptions.

  12. Quantum algorithms and the finite element method

    NASA Astrophysics Data System (ADS)

    Montanaro, Ashley; Pallister, Sam

    2016-03-01

    The finite element method is used to approximately solve boundary value problems for differential equations. The method discretizes the parameter space and finds an approximate solution by solving a large system of linear equations. Here we investigate the extent to which the finite element method can be accelerated using an efficient quantum algorithm for solving linear equations. We consider the representative general question of approximately computing a linear functional of the solution to a boundary value problem and compare the quantum algorithm's theoretical performance with that of a standard classical algorithm—the conjugate gradient method. Prior work claimed that the quantum algorithm could be exponentially faster but did not determine the overall classical and quantum run times required to achieve a predetermined solution accuracy. Taking this into account, we find that the quantum algorithm can achieve a polynomial speedup, the extent of which grows with the dimension of the partial differential equation. In addition, we give evidence that no improvement of the quantum algorithm can lead to a superpolynomial speedup when the dimension is fixed and the solution satisfies certain smoothness properties.

  13. Quantum vibrational dynamics of the Ar2ICl cluster

    NASA Astrophysics Data System (ADS)

    Valdés, Álvaro; Prosmiti, Rita

    2016-03-01

    Quantum mechanical multiconfiguration time-dependent Hartree (MCTDH) calculations are presented for the Ar2ICl cluster. The Hamiltonian operator is expressed in satellite coordinates, with its potential term being represented as a sum of the three-body ArICl ab initio parameterized interactions plus the Ar-Ar ones. The potential surface shows different type of low-lying minima (global and local), that influence the vibrational dynamics of the system. The vibrational ground state properties and specific vibrationally excited states are obtained from improved relaxation MCTDH calculations employing a large number of basis set functions, especially for the angular part, to achieve convergence. By analyzing the spatial density distributions of the vibrational states we are able to characterize the corresponding states to different isomers, such as tetrahedral, linear, bending type ones. The binding energy of each isomer is also computed, and they contribute to evaluate their relative stability, as well as the importance of the underlying multiple minima of the potential surface.

  14. Quantum correlated cluster mean-field theory applied to the transverse Ising model

    NASA Astrophysics Data System (ADS)

    Zimmer, F. M.; Schmidt, M.; Maziero, Jonas

    2016-06-01

    Mean-field theory (MFT) is one of the main available tools for analytical calculations entailed in investigations regarding many-body systems. Recently, there has been a surge of interest in ameliorating this kind of method, mainly with the aim of incorporating geometric and correlation properties of these systems. The correlated cluster MFT (CCMFT) is an improvement that succeeded quite well in doing that for classical spin systems. Nevertheless, even the CCMFT presents some deficiencies when applied to quantum systems. In this article, we address this issue by proposing the quantum CCMFT (QCCMFT), which, in contrast to its former approach, uses general quantum states in its self-consistent mean-field equations. We apply the introduced QCCMFT to the transverse Ising model in honeycomb, square, and simple cubic lattices and obtain fairly good results both for the Curie temperature of thermal phase transition and for the critical field of quantum phase transition. Actually, our results match those obtained via exact solutions, series expansions or Monte Carlo simulations.

  15. Scalable method for demonstrating the Deutsch-Jozsa and Bernstein-Vazirani algorithms using cluster states

    SciTech Connect

    Tame, M. S.; Kim, M. S.

    2010-09-15

    We show that fundamental versions of the Deutsch-Jozsa and Bernstein-Vazirani quantum algorithms can be performed using a small entangled cluster state resource of only six qubits. We then investigate the minimal resource states needed to demonstrate general n-qubit versions and a scalable method to produce them. For this purpose, we propose a versatile photonic on-chip setup.

  16. Phase space theory of evaporation in neon clusters: the role of quantum effects.

    PubMed

    Calvo, F; Parneix, P

    2009-12-31

    Unimolecular evaporation of neon clusters containing between 14 and 148 atoms is theoretically investigated in the framework of phase space theory. Quantum effects are incorporated in the vibrational densities of states, which include both zero-point and anharmonic contributions, and in the possible tunneling through the centrifugal barrier. The evaporation rates, kinetic energy released, and product angular momentum are calculated as a function of excess energy or temperature in the parent cluster and compared to the classical results. Quantum fluctuations are found to generally increase both the kinetic energy released and the angular momentum of the product, but the effects on the rate constants depend nontrivially on the excess energy. These results are interpreted as due to the very few vibrational states available in the product cluster when described quantum mechanically. Because delocalization also leads to much narrower thermal energy distributions, the variations of evaporation observables as a function of canonical temperature appear much less marked than in the microcanonical ensemble. While quantum effects tend to smooth the caloric curve in the product cluster, the melting phase change clearly keeps a signature on these observables. The microcanonical temperature extracted from fitting the kinetic energy released distribution using an improved Arrhenius form further suggests a backbending in the quantum Ne(13) cluster that is absent in the classical system. Finally, in contrast to delocalization effects, quantum tunneling through the centrifugal barrier does not play any appreciable role on the evaporation kinetics of these rather heavy clusters. PMID:20028160

  17. Quantum Teleportation of A Four-qubit State by Using Six-qubit Cluster State

    NASA Astrophysics Data System (ADS)

    Li, Yuan-hua; Sang, Ming-huang; Wang, Xian-ping; Nie, Yi-you

    2016-08-01

    We propose a scheme for perfect quantum teleportation of a special form of four-qubit state by using a six-qubit cluster state as quantum channel. In our scheme, the sender only needs six-qubit von-Neumann projective measurements, and the receiver can reconstruct the original four-qubit state by applying the appropriate unitary operation.

  18. Quantum Teleportation of A Four-qubit State by Using Six-qubit Cluster State

    NASA Astrophysics Data System (ADS)

    Li, Yuan-hua; Sang, Ming-huang; Wang, Xian-ping; Nie, Yi-you

    2016-03-01

    We propose a scheme for perfect quantum teleportation of a special form of four-qubit state by using a six-qubit cluster state as quantum channel. In our scheme, the sender only needs six-qubit von-Neumann projective measurements, and the receiver can reconstruct the original four-qubit state by applying the appropriate unitary operation.

  19. Thermodynamics and equilibrium structure of Ne38 cluster: quantum mechanics versus classical.

    PubMed

    Predescu, Cristian; Frantsuzov, Pavel A; Mandelshtam, Vladimir A

    2005-04-15

    The equilibrium properties of classical Lennard-Jones (LJ38) versus quantum Ne38 Lennard-Jones clusters are investigated. The quantum simulations use both the path-integral Monte Carlo (PIMC) and the recently developed variational-Gaussian wave packet Monte Carlo (VGW-MC) methods. The PIMC and the classical MC simulations are implemented in the parallel tempering framework. The classical heat capacity Cv(T) curve agrees well with that of Neirotti et al. [J. Chem. Phys. 112, 10340 (2000)], although a much larger confining sphere is used in the present work. The classical Cv(T) shows a peak at about 6 K, interpreted as a solid-liquid transition, and a shoulder at approximately 4 K, attributed to a solid-solid transition involving structures from the global octahedral (Oh) minimum and the main icosahedral (C5v) minimum. The VGW method is used to locate and characterize the low energy states of Ne38, which are then further refined by PIMC calculations. Unlike the classical case, the ground state of Ne38 is a liquidlike structure. Among the several liquidlike states with energies below the two symmetric states (Oh and C5v), the lowest two exhibit strong delocalization over basins associated with at least two classical local minima. Because the symmetric structures do not play an essential role in the thermodynamics of Ne38, the quantum heat capacity is a featureless curve indicative of the absence of any structural transformations. Good agreement between the two methods, VGW and PIMC, is obtained. The present results are also consistent with the predictions by Calvo et al. [J. Chem. Phys. 114, 7312 (2001)] based on the quantum superposition method within the harmonic approximation. However, because of its approximate nature, the latter method leads to an incorrect assignment of the Ne38 ground state as well as to a significant underestimation of the heat capacity. PMID:15945633

  20. A comparison of clustering methods for biogeography with fossil datasets

    PubMed Central

    2016-01-01

    Cluster analysis is one of the most commonly used methods in palaeoecological studies, particularly in studies investigating biogeographic patterns. Although a number of different clustering methods are widely used, the approach and underlying assumptions of many of these methods are quite different. For example, methods may be hierarchical or non-hierarchical in their approaches, and may use Euclidean distance or non-Euclidean indices to cluster the data. In order to assess the effectiveness of the different clustering methods as compared to one another, a simulation was designed that could assess each method over a range of both cluster distinctiveness and sampling intensity. Additionally, a non-hierarchical, non-Euclidean, iterative clustering method implemented in the R Statistical Language is described. This method, Non-Euclidean Relational Clustering (NERC), creates distinct clusters by dividing the data set in order to maximize the average similarity within each cluster, identifying clusters in which each data point is on average more similar to those within its own group than to those in any other group. While all the methods performed well with clearly differentiated and well-sampled datasets, when data are less than ideal the linkage methods perform poorly compared to non-Euclidean based k-means and the NERC method. Based on this analysis, Unweighted Pair Group Method with Arithmetic Mean and neighbor joining methods are less reliable with incomplete datasets like those found in palaeobiological analyses, and the k-means and NERC methods should be used in their place. PMID:26966658

  1. A Novel Quantum Blind Signature Scheme with Four-Particle Cluster States

    NASA Astrophysics Data System (ADS)

    Fan, Ling

    2016-03-01

    In an arbitrated quantum signature scheme, the signer signs the message and the receiver verifies the signature's validity with the assistance of the arbitrator. We present an arbitrated quantum blind signature scheme by measuring four-particle cluster states and coding. By using the special relationship of four-particle cluster states, we cannot only support the security of quantum signature, but also guarantee the anonymity of the message owner. It has a wide application to E-payment system, E-government, E-business, and etc.

  2. Clustered quantum dots in single GaN islands formed at threading dislocations

    NASA Astrophysics Data System (ADS)

    Schmidt, Gordon; Veit, Peter; Berger, Christoph; Bertram, Frank; Dadgar, Armin; Strittmatter, André; Christen, Jürgen

    2016-05-01

    We give direct evidence of distinct quantum dot states clustered but also spatially separated in single GaN islands. Resulting from GaN layer growth on top of AlN, the islands are predominantly formed in close vicinity to threading dislocation bundles. Detailed analysis of the inner optical and structural properties, performed by nanoscale cathodoluminescence, reveals various sharp quantum dot emission lines from different regions in an otherwise continuous island. Thickness fluctuations found within these islands are made responsible for the clustering of quantum dot states.

  3. Two Ways of Robust Quantum Dialogue by Using Four-Qubit Cluster State

    NASA Astrophysics Data System (ADS)

    Wang, Rui-jin; Li, Dong-fen; Liu, Yao; Qin, Zhi-guang; Baagyere, Edward

    2016-04-01

    In this paper, we present a scheme for quantum dialogue by using a four-qubit cluster state as quantum channel.The scheme has two cases: Case 1, Sender Alice and receiver Bob share information using an orderly sequence of entangled state as quantum channel which was prepared by Alice. This case is achieved as follows: The two sides agreed to encode quantum state information, then Alice perform a bell state measurement for quantum information which has been encoded. This will convey the information to Bob, then Bob measuring his own qubits, through the analysis of the measurement results of Alice and Bob, Bob can obtain quantum information. For case 2, four-qubit cluster state and quantum state information is transmitted to form a total quantum system. In the Case 2 scenario, Alice and Bob perform bell state measurements for part of the qubits, and tell the measurement result to each other through the classical channel. Finally, according to the measurement result, Alice and Bob operate an appropriate unitary transformation, as a result, Alice's qubit will be renewed upon Bob's measurements, and also, Bob's qubit will be renewed upon Alice's measurements. Thus, a bidirectional quantum dialogue is achieved. After analysis, this scheme has high security by taking certain eavesdropping attacks into account. There is therefore a certain reference value to the realization of quantum dialogue.

  4. Collaborative Simulation Grid: Multiscale Quantum-Mechanical/Classical Atomistic Simulations on Distributed PC Clusters in the US and Japan

    NASA Technical Reports Server (NTRS)

    Kikuchi, Hideaki; Kalia, Rajiv; Nakano, Aiichiro; Vashishta, Priya; Iyetomi, Hiroshi; Ogata, Shuji; Kouno, Takahisa; Shimojo, Fuyuki; Tsuruta, Kanji; Saini, Subhash; Biegel, Bryan (Technical Monitor)

    2002-01-01

    A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distributed PC clusters. The multiscale simulation approach seamlessly combines i) atomistic simulation backed on the molecular dynamics (MD) method and ii) quantum mechanical (QM) calculation based on the density functional theory (DFT), so that accurate but less scalable computations are performed only where they are needed. The multiscale MD/QM simulation code has been Grid-enabled using i) a modular, additive hybridization scheme, ii) multiple QM clustering, and iii) computation/communication overlapping. The Gridified MD/QM simulation code has been used to study environmental effects of water molecules on fracture in silicon. A preliminary run of the code has achieved a parallel efficiency of 94% on 25 PCs distributed over 3 PC clusters in the US and Japan, and a larger test involving 154 processors on 5 distributed PC clusters is in progress.

  5. Five-wave-packet quantum error correction based on continuous-variable cluster entanglement

    NASA Astrophysics Data System (ADS)

    Hao, Shuhong; Su, Xiaolong; Tian, Caixing; Xie, Changde; Peng, Kunchi

    2015-10-01

    Quantum error correction protects the quantum state against noise and decoherence in quantum communication and quantum computation, which enables one to perform fault-torrent quantum information processing. We experimentally demonstrate a quantum error correction scheme with a five-wave-packet code against a single stochastic error, the original theoretical model of which was firstly proposed by S. L. Braunstein and T. A. Walker. Five submodes of a continuous variable cluster entangled state of light are used for five encoding channels. Especially, in our encoding scheme the information of the input state is only distributed on three of the five channels and thus any error appearing in the remained two channels never affects the output state, i.e. the output quantum state is immune from the error in the two channels. The stochastic error on a single channel is corrected for both vacuum and squeezed input states and the achieved fidelities of the output states are beyond the corresponding classical limit.

  6. Discrete range clustering using Monte Carlo methods

    NASA Technical Reports Server (NTRS)

    Chatterji, G. B.; Sridhar, B.

    1993-01-01

    For automatic obstacle avoidance guidance during rotorcraft low altitude flight, a reliable model of the nearby environment is needed. Such a model may be constructed by applying surface fitting techniques to the dense range map obtained by active sensing using radars. However, for covertness, passive sensing techniques using electro-optic sensors are desirable. As opposed to the dense range map obtained via active sensing, passive sensing algorithms produce reliable range at sparse locations, and therefore, surface fitting techniques to fill the gaps in the range measurement are not directly applicable. Both for automatic guidance and as a display for aiding the pilot, these discrete ranges need to be grouped into sets which correspond to objects in the nearby environment. The focus of this paper is on using Monte Carlo methods for clustering range points into meaningful groups. One of the aims of the paper is to explore whether simulated annealing methods offer significant advantage over the basic Monte Carlo method for this class of problems. We compare three different approaches and present application results of these algorithms to a laboratory image sequence and a helicopter flight sequence.

  7. Novel systems and methods for quantum communication, quantum computation, and quantum simulation

    NASA Astrophysics Data System (ADS)

    Gorshkov, Alexey Vyacheslavovich

    Precise control over quantum systems can enable the realization of fascinating applications such as powerful computers, secure communication devices, and simulators that can elucidate the physics of complex condensed matter systems. However, the fragility of quantum effects makes it very difficult to harness the power of quantum mechanics. In this thesis, we present novel systems and tools for gaining fundamental insights into the complex quantum world and for bringing practical applications of quantum mechanics closer to reality. We first optimize and show equivalence between a wide range of techniques for storage of photons in atomic ensembles. We describe experiments demonstrating the potential of our optimization algorithms for quantum communication and computation applications. Next, we combine the technique of photon storage with strong atom-atom interactions to propose a robust protocol for implementing the two-qubit photonic phase gate, which is an important ingredient in many quantum computation and communication tasks. In contrast to photon storage, many quantum computation and simulation applications require individual addressing of closely-spaced atoms, ions, quantum dots, or solid state defects. To meet this requirement, we propose a method for coherent optical far-field manipulation of quantum systems with a resolution that is not limited by the wavelength of radiation. While alkali atoms are currently the system of choice for photon storage and many other applications, we develop new methods for quantum information processing and quantum simulation with ultracold alkaline-earth atoms in optical lattices. We show how multiple qubits can be encoded in individual alkaline-earth atoms and harnessed for quantum computing and precision measurements applications. We also demonstrate that alkaline-earth atoms can be used to simulate highly symmetric systems exhibiting spin-orbital interactions and capable of providing valuable insights into strongly

  8. Projection methods for quantum channel construction

    NASA Astrophysics Data System (ADS)

    Drusvyatskiy, Dmitriy; Li, Chi-Kwong; Pelejo, Diane Christine; Voronin, Yuen-Lam; Wolkowicz, Henry

    2015-08-01

    We consider the problem of constructing quantum channels, if they exist, that transform a given set of quantum states to another such set . In other words, we must find a completely positive linear map, if it exists, that maps a given set of density matrices to another given set of density matrices, possibly of different dimension. Using the theory of completely positive linear maps, one can formulate the problem as an instance of a positive semidefinite feasibility problem with highly structured constraints. The nature of the constraints makes projection-based algorithms very appealing when the number of variables is huge and standard interior-point methods for semidefinite programming are not applicable. We provide empirical evidence to this effect. We moreover present heuristics for finding both high-rank and low-rank solutions. Our experiments are based on the method of alternating projections and the Douglas-Rachford reflection method.

  9. A General Method of Selecting Quantum Channel for Bidirectional Quantum Teleportation

    NASA Astrophysics Data System (ADS)

    Fu, Hong-Zi; Tian, Xiu-Lao; Hu, Yang

    2014-06-01

    Based on tensor representation and Bell basis measurement in bidirectional quantum teleportation, a criterion that can be used to judge whether a four-qubit quantum state can be regarded as quantum channel or not in bidirectional teleportation is suggested and a theoretical scheme of bidirectional teleportation via four-qubit state as the quantum channel is proposed. In accordance with this criterion we give a general method of selecting quantum channel in bidirectional teleportation, which is determined by the channel parameter matrix R in the Bell basis measurement. This general method provide a theoretical basis for quantum channel selection in bidirectional quantum teleportation experiments.

  10. Coronene molecules in helium clusters: Quantum and classical studies of energies and configurations

    SciTech Connect

    Rodríguez-Cantano, Rocío; Pérez de Tudela, Ricardo; Bartolomei, Massimiliano; Hernández, Marta I.; Campos-Martínez, José; González-Lezana, Tomás Villarreal, Pablo; Hernández-Rojas, Javier; Bretón, José

    2015-12-14

    Coronene-doped helium clusters have been studied by means of classical and quantum mechanical (QM) methods using a recently developed He–C{sub 24}H{sub 12} global potential based on the use of optimized atom-bond improved Lennard-Jones functions. Equilibrium energies and geometries at global and local minima for systems with up to 69 He atoms were calculated by means of an evolutive algorithm and a basin-hopping approach and compared with results from path integral Monte Carlo (PIMC) calculations at 2 K. A detailed analysis performed for the smallest sizes shows that the precise localization of the He atoms forming the first solvation layer over the molecular substrate is affected by differences between relative potential minima. The comparison of the PIMC results with the predictions from the classical approaches and with diffusion Monte Carlo results allows to examine the importance of both the QM and thermal effects.

  11. Coronene molecules in helium clusters: Quantum and classical studies of energies and configurations.

    PubMed

    Rodríguez-Cantano, Rocío; Pérez de Tudela, Ricardo; Bartolomei, Massimiliano; Hernández, Marta I; Campos-Martínez, José; González-Lezana, Tomás; Villarreal, Pablo; Hernández-Rojas, Javier; Bretón, José

    2015-12-14

    Coronene-doped helium clusters have been studied by means of classical and quantum mechanical (QM) methods using a recently developed He-C24H12 global potential based on the use of optimized atom-bond improved Lennard-Jones functions. Equilibrium energies and geometries at global and local minima for systems with up to 69 He atoms were calculated by means of an evolutive algorithm and a basin-hopping approach and compared with results from path integral Monte Carlo (PIMC) calculations at 2 K. A detailed analysis performed for the smallest sizes shows that the precise localization of the He atoms forming the first solvation layer over the molecular substrate is affected by differences between relative potential minima. The comparison of the PIMC results with the predictions from the classical approaches and with diffusion Monte Carlo results allows to examine the importance of both the QM and thermal effects. PMID:26671374

  12. Quantum Monte Carlo study of charged transition-metal organometallic cluster systems

    NASA Astrophysics Data System (ADS)

    Tokar, Kamil; Derian, Rene; Stich, Ivan

    2015-03-01

    Using accurate fixed-node quantum Monte Carlo (QMC) methods we study 1D clusters formed by transition metal atoms separated by benzene molecules (TMBz), both positively and negatively charged. TMBz are among the most important π-bonded organometallics, which, however, often require charged states for experimental studies. We have performed a systematic study of ground-sate spin multiplets, ionization potentials, electron affinities, and dissociation energies of vanadium-benzene cationic and anionic half- and full-sandwiches. By comparison of QMC and DFT results, we find a very strong impact of electronic correlation on properties of these systems, such as dissociation energies, where ~1 eV energy corrections are found. In particular, the anions are unstable at the DFT level and are stabilized only at the QMC level after sophisticated optimization of the trial wavefunction. Supported by APVV-0207-11 and VEGA (2/0007/12) projects.

  13. Hall effect in quantum critical charge-cluster glass

    NASA Astrophysics Data System (ADS)

    Wu, Jie; Bollinger, Anthony T.; Sun, Yujie

    2016-04-01

    Upon doping, cuprates undergo a quantum phase transition from an insulator to a d-wave superconductor. The nature of this transition and of the insulating state is vividly debated. Here, we study the Hall effect in La2-xSrxCuO4 (LSCO) samples doped near the quantum critical point at x ˜ 0.06. Dramatic fluctuations in the Hall resistance appear below TCG ˜ 1.5 K and increase as the sample is cooled down further, signaling quantum critical behavior. We explore the doping dependence of this effect in detail, by studying a combinatorial LSCO library in which the Sr content is varied in extremely fine steps, Δx ˜ 0.00008. We observe that quantum charge fluctuations wash out when superconductivity emerges but can be restored when the latter is suppressed by applying a magnetic field, showing that the two instabilities compete for the ground state.

  14. Hall effect in quantum critical charge-cluster glass.

    PubMed

    Wu, Jie; Bollinger, Anthony T; Sun, Yujie; Božović, Ivan

    2016-04-19

    Upon doping, cuprates undergo a quantum phase transition from an insulator to a d-wave superconductor. The nature of this transition and of the insulating state is vividly debated. Here, we study the Hall effect in La2-xSrxCuO4(LSCO) samples doped near the quantum critical point atx∼ 0.06. Dramatic fluctuations in the Hall resistance appear belowTCG∼ 1.5 K and increase as the sample is cooled down further, signaling quantum critical behavior. We explore the doping dependence of this effect in detail, by studying a combinatorial LSCO library in which the Sr content is varied in extremely fine steps,Δx∼ 0.00008. We observe that quantum charge fluctuations wash out when superconductivity emerges but can be restored when the latter is suppressed by applying a magnetic field, showing that the two instabilities compete for the ground state. PMID:27044081

  15. Visual cluster analysis and pattern recognition template and methods

    DOEpatents

    Osbourn, G.C.; Martinez, R.F.

    1999-05-04

    A method of clustering using a novel template to define a region of influence is disclosed. Using neighboring approximation methods, computation times can be significantly reduced. The template and method are applicable and improve pattern recognition techniques. 30 figs.

  16. Visual cluster analysis and pattern recognition template and methods

    DOEpatents

    Osbourn, Gordon Cecil; Martinez, Rubel Francisco

    1999-01-01

    A method of clustering using a novel template to define a region of influence. Using neighboring approximation methods, computation times can be significantly reduced. The template and method are applicable and improve pattern recognition techniques.

  17. Visual cluster analysis and pattern recognition template and methods

    SciTech Connect

    Osbourn, G.C.; Martinez, R.F.

    1993-12-31

    This invention is comprised of a method of clustering using a novel template to define a region of influence. Using neighboring approximation methods, computation times can be significantly reduced. The template and method are applicable and improve pattern recognition techniques.

  18. Quantum cluster algorithm for frustrated Ising models in a transverse field

    NASA Astrophysics Data System (ADS)

    Biswas, Sounak; Rakala, Geet; Damle, Kedar

    2016-06-01

    Working within the stochastic series expansion framework, we introduce and characterize a plaquette-based quantum cluster algorithm for quantum Monte Carlo simulations of transverse field Ising models with frustrated Ising exchange interactions. As a demonstration of the capabilities of this algorithm, we show that a relatively small ferromagnetic next-nearest-neighbor coupling drives the transverse field Ising antiferromagnet on the triangular lattice from an antiferromagnetic three-sublattice ordered state at low temperature to a ferrimagnetic three-sublattice ordered state.

  19. Cluster algebra structure on the finite dimensional representations of affine quantum group

    NASA Astrophysics Data System (ADS)

    Yang, Yan-Min; Ma, Hai-Tao; Lin, Bing-Sheng; Zheng, Zhu-Jun

    2015-01-01

    In this paper, we prove one case of conjecture given by Hernandez and Leclerc. We give a cluster algebra structure on the Grothendieck ring of a full subcategory of the finite dimensional representations of affine quantum group . As a conclusion, for every exchange relation of cluster algebra, there exists an exact sequence of the full subcategory corresponding to it. Project supported by the National Natural Science Foundation of China (Grant No. 11475178).

  20. Multiple-quantum NMR studies of spin clusters in liquid crystals and zeolites

    SciTech Connect

    Pearson, J. . Dept. of Chemistry Lawrence Berkeley Lab., CA )

    1991-07-01

    This work will describe the use of MQ NMR to study spin clusters in anisotropic materials. A technique known as multiple-quantum spin counting was used to determine average spin cluster sizes liquid crystalline materials and in faujacitic zeolites containing aromatic hydrocarbons. The first half of the thesis will describe MQ NMR and the MQ spin counting technique, and the second half of the thesis will describe the actual experiments and their results.

  1. Bond additivity corrections for quantum chemistry methods

    SciTech Connect

    C. F. Melius; M. D. Allendorf

    1999-04-01

    In the 1980's, the authors developed a bond-additivity correction procedure for quantum chemical calculations called BAC-MP4, which has proven reliable in calculating the thermochemical properties of molecular species, including radicals as well as stable closed-shell species. New Bond Additivity Correction (BAC) methods have been developed for the G2 method, BAC-G2, as well as for a hybrid DFT/MP2 method, BAC-Hybrid. These BAC methods use a new form of BAC corrections, involving atomic, molecular, and bond-wise additive terms. These terms enable one to treat positive and negative ions as well as neutrals. The BAC-G2 method reduces errors in the G2 method due to nearest-neighbor bonds. The parameters within the BAC-G2 method only depend on atom types. Thus the BAC-G2 method can be used to determine the parameters needed by BAC methods involving lower levels of theory, such as BAC-Hybrid and BAC-MP4. The BAC-Hybrid method should scale well for large molecules. The BAC-Hybrid method uses the differences between the DFT and MP2 as an indicator of the method's accuracy, while the BAC-G2 method uses its internal methods (G1 and G2MP2) to provide an indicator of its accuracy. Indications of the average error as well as worst cases are provided for each of the BAC methods.

  2. Robust Clustering Method in the Presence of Scattered Observations.

    PubMed

    Notsu, Akifumi; Eguchi, Shinto

    2016-06-01

    Contamination of scattered observations, which are either featureless or unlike the other observations, frequently degrades the performance of standard methods such as K-means and model-based clustering. In this letter, we propose a robust clustering method in the presence of scattered observations called Gamma-clust. Gamma-clust is based on a robust estimation for cluster centers using gamma-divergence. It provides a proper solution for clustering in which the distributions for clustered data are nonnormal, such as t-distributions with different variance-covariance matrices and degrees of freedom. As demonstrated in a simulation study and data analysis, Gamma-clust is more flexible and provides superior results compared to the robustified K-means and model-based clustering. PMID:26942745

  3. Prediction of Solvent Physical Properties using the Hierarchical Clustering Method

    EPA Science Inventory

    Recently a QSAR (Quantitative Structure Activity Relationship) method, the hierarchical clustering method, was developed to estimate acute toxicity values for large, diverse datasets. This methodology has now been applied to the estimate solvent physical properties including sur...

  4. Research on Palmprint Identification Method Based on Quantum Algorithms

    PubMed Central

    Zhang, Zhanzhan

    2014-01-01

    Quantum image recognition is a technology by using quantum algorithm to process the image information. It can obtain better effect than classical algorithm. In this paper, four different quantum algorithms are used in the three stages of palmprint recognition. First, quantum adaptive median filtering algorithm is presented in palmprint filtering processing. Quantum filtering algorithm can get a better filtering result than classical algorithm through the comparison. Next, quantum Fourier transform (QFT) is used to extract pattern features by only one operation due to quantum parallelism. The proposed algorithm exhibits an exponential speed-up compared with discrete Fourier transform in the feature extraction. Finally, quantum set operations and Grover algorithm are used in palmprint matching. According to the experimental results, quantum algorithm only needs to apply square of N operations to find out the target palmprint, but the traditional method needs N times of calculation. At the same time, the matching accuracy of quantum algorithm is almost 100%. PMID:25105165

  5. A method of enciphering quantum states

    NASA Astrophysics Data System (ADS)

    Azuma, Hiroo; Ban, Masashi

    2001-04-01

    In this paper, we propose a method of enciphering quantum states of two-state systems (qubits) for sending them in secrecy without entangled qubits shared by two legitimate users (Alice and Bob). This method has the following two properties. First, even if an eavesdropper (Eve) steals qubits, she can extract information from them with only a certain probability at most. Second, Alice and Bob can confirm that the qubits are transmitted between them correctly by measuring a signature. If Eve measures m qubits one by one from n enciphered qubits and sends alternative ones (the intercept/resend attack), the probability that Alice and Bob do not notice Eve's action is equal to (3/4)m or less. Passwords for decryption and the signature are given by classical binary strings and they are disclosed through a public channel. Enciphering classical information by this method is equivalent to the one-time pad method with distributing a classical key (random binary string) by the BB84 protocol. If Eve takes away qubits, Alice and Bob lose the original quantum information. If we apply our method to a state in iteration, Eve's success probability decreases exponentially. We cannot examine security against the case that Eve makes an attack using entanglement. This remains to be solved in the future.

  6. Testing prediction methods: Earthquake clustering versus the Poisson model

    USGS Publications Warehouse

    Michael, A.J.

    1997-01-01

    Testing earthquake prediction methods requires statistical techniques that compare observed success to random chance. One technique is to produce simulated earthquake catalogs and measure the relative success of predicting real and simulated earthquakes. The accuracy of these tests depends on the validity of the statistical model used to simulate the earthquakes. This study tests the effect of clustering in the statistical earthquake model on the results. Three simulation models were used to produce significance levels for a VLF earthquake prediction method. As the degree of simulated clustering increases, the statistical significance drops. Hence, the use of a seismicity model with insufficient clustering can lead to overly optimistic results. A successful method must pass the statistical tests with a model that fully replicates the observed clustering. However, a method can be rejected based on tests with a model that contains insufficient clustering. U.S. copyright. Published in 1997 by the American Geophysical Union.

  7. Hall effect in quantum critical charge-cluster glass

    DOE PAGESBeta

    Bozovic, Ivan; Wu, Jie; Bollinger, Anthony T.; Sun, Yujie

    2016-04-04

    Upon doping, cuprates undergo a quantum phase transition from an insulator to a d-wave superconductor. The nature of this transition and of the insulating state is vividly debated. Here, we study the Hall effect in La2-xSrxCuO4 (LSCO) samples doped near the quantum critical point at x ≈ 0.06. Dramatic fluctuations in the Hall resistance appear below TCG ≈ 1.5 K and increase as the sample is cooled down further, signaling quantum critical behavior. We explore the doping dependence of this effect in detail, by studying a combinatorial LSCO library in which the Sr content is varied in extremely fine steps,more » Δx ≈ 0.00008. Furthermore, we observe that quantum charge fluctuations wash out when superconductivity emerges but can be restored when the latter is suppressed by applying a magnetic field, showing that the two instabilities compete for the ground state.« less

  8. Quantum Teleportation of a Three-qubit State using a Five-qubit Cluster State

    NASA Astrophysics Data System (ADS)

    Liu, Zhong-min; Zhou, Lin

    2014-12-01

    Recently Muralidharan and Panigrahi (Phys. Rev. A 78, 062333 2008) had shown that using a five-qubit cluster state as quantum channel, it is possible to teleport an arbitrary single-qubit state and an arbitrary two-qubit state. In this paper, we investigate this channel for the teleportation of a special form of three-qubit state.

  9. On Comparison of Clustering Methods for Pharmacoepidemiological Data.

    PubMed

    Feuillet, Fanny; Bellanger, Lise; Hardouin, Jean-Benoit; Victorri-Vigneau, Caroline; Sébille, Véronique

    2015-01-01

    The high consumption of psychotropic drugs is a public health problem. Rigorous statistical methods are needed to identify consumption characteristics in post-marketing phase. Agglomerative hierarchical clustering (AHC) and latent class analysis (LCA) can both provide clusters of subjects with similar characteristics. The objective of this study was to compare these two methods in pharmacoepidemiology, on several criteria: number of clusters, concordance, interpretation, and stability over time. From a dataset on bromazepam consumption, the two methods present a good concordance. AHC is a very stable method and it provides homogeneous classes. LCA is an inferential approach and seems to allow identifying more accurately extreme deviant behavior. PMID:24905478

  10. Progeny Clustering: A Method to Identify Biological Phenotypes.

    PubMed

    Hu, Chenyue W; Kornblau, Steven M; Slater, John H; Qutub, Amina A

    2015-01-01

    Estimating the optimal number of clusters is a major challenge in applying cluster analysis to any type of dataset, especially to biomedical datasets, which are high-dimensional and complex. Here, we introduce an improved method, Progeny Clustering, which is stability-based and exceptionally efficient in computing, to find the ideal number of clusters. The algorithm employs a novel Progeny Sampling method to reconstruct cluster identity, a co-occurrence probability matrix to assess the clustering stability, and a set of reference datasets to overcome inherent biases in the algorithm and data space. Our method was shown successful and robust when applied to two synthetic datasets (datasets of two-dimensions and ten-dimensions containing eight dimensions of pure noise), two standard biological datasets (the Iris dataset and Rat CNS dataset) and two biological datasets (a cell phenotype dataset and an acute myeloid leukemia (AML) reverse phase protein array (RPPA) dataset). Progeny Clustering outperformed some popular clustering evaluation methods in the ten-dimensional synthetic dataset as well as in the cell phenotype dataset, and it was the only method that successfully discovered clinically meaningful patient groupings in the AML RPPA dataset. PMID:26267476

  11. Luminescent, bimetallic AuAg alloy quantum clusters in protein templates.

    PubMed

    Mohanty, Jyoti Sarita; Xavier, P Lourdu; Chaudhari, Kamalesh; Bootharaju, M S; Goswami, N; Pal, S K; Pradeep, T

    2012-07-21

    We report the synthesis of luminescent AuAg alloy quantum clusters (QCs) in bovine serum albumin (BSA), for the first time, with experimentally determined atomic composition. Mixing of the as-synthesized protein-protected Au and Ag clusters resulted in the formation of alloy AuAg clusters within the BSA. Mass spectrometric analysis of the product of a 1 : 1 molar ratio reaction mixture of Au(QC)@BSA and Ag(QC)@BSA suggested that the alloy clusters could be Au(38-x)Ag(x)@BSA. Further analyses by standard techniques revealed that the alloy cluster core of ∼1.2 nm diameter is composed of nearly zero valent Au and Ag atoms that exhibit distinctly different steady state and time resolved excited state luminescence profiles compared to the parent clusters. Tuning of the alloy composition was achieved by varying the molar ratio of the parent species in the reaction mixture and compositional changes were observed by mass spectrometry. In another approach, mixing of Au(3+) ions with the as-synthesized Ag(QC)@BSA also resulted in the formation of alloy clusters through galvanic exchange reactions. We believe that alloy clusters with the combined properties of the constituents in versatile protein templates would have potential applications in the future. The work presents interesting aspects of the reactivity of the protein-protected clusters. PMID:22684267

  12. Six-qubit two-photon hyperentangled cluster states: Characterization and application to quantum computation

    SciTech Connect

    Vallone, Giuseppe; Donati, Gaia; Ceccarelli, Raino; Mataloni, Paolo

    2010-05-15

    Six-qubit cluster states built on the simultaneous entanglement of two photons in three independent degrees of freedom, that is, polarization and a double longitudinal momentum, have been recently demonstrated. We present here the peculiar entanglement properties of the linear cluster state |L-tildeC{sub 6}> related to the three degrees of freedom. This state has been adopted to realize various kinds of controlled not (cnot) gates, obtaining high values of the fidelity of the expected output states for all considered cases. Our results demonstrate that these states may represent a promising approach toward scalable quantum computation in a medium-term time scale. The future perspectives of a hybrid approach to one-way quantum computing based on multiple degrees of freedom and multiphoton cluster states are also discussed in the conclusion of this article.

  13. New method for calculation of nuclear cluster structure of nuclei

    SciTech Connect

    Ibishi, A.I.

    2005-05-06

    In the calculations of the many-nucleon bound states, using the realistic nucleon-nucleon potential, and a three- and four-nucleon potential, the Exact Many-Body Nuclear Cluster Model (EMBNCM) was found to give accurate results, that converege much more rapidly, than those obtained by the Faddeev equation calculations. With the use of realistic nucleon-nucleon potentials, and many-nucleon potentials, containing strong tensor, Majorana, and repulsive core components, the many-body cluster structure of 16O, 27Al, 44Ti, and 48Ti is discussed. In 27Al(p,x)Na reactions we assume that two different nuclear cluster structures of 27Al, gives us two different isotopes of Na: 22Na and 24Na. But the most important result is the existence of two different permutations symmetries of 27Al. Using new method for calculation of nuclear cluster structure of 27Al, we have found two different nuclear cluster structures of 27Al: 24Na+3He and 25Na+d. The internal nuclear cluster wave functions of different nuclear cluster models (nuclear cluster isomers) of the same isotope are not equivalent, if we take into account Many-Body Nuclear Forces, such as 3BF and 4BF. The core clusters of 16O, 27Al, 44Ti, and 48Ti nuclei have a trigonal-pyramide Td, D2d, and C3v symmetry, while exterior clusters in 16O and 27Al[(24Na +3 He)model] nuclei have a trigonal symmetry C2v, and D3h. We have developed a new system of Jacobi coordinates for our EMBNCM model with the symmetry above. The new computer code for determination of direct nuclear cluster reactions has been written in Mathematica 5 programming language. We have found a high level of dependence of the nuclear cluster wave functions from the center of mass and cluster effects.

  14. Quantum Monte Carlo methods for nuclear physics

    SciTech Connect

    Carlson, J.; Gandolfi, S.; Pederiva, F.; Pieper, Steven C.; Schiavilla, R.; Schmidt, K. E.; Wiringa, R. B.

    2015-09-01

    Quantum Monte Carlo methods have proved valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments, and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. The nuclear interactions and currents are reviewed along with a description of the continuum quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. A variety of results are presented, including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. Low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars are also described. Furthermore, a coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.

  15. Quantum Monte Carlo methods for nuclear physics

    DOE PAGESBeta

    Carlson, J.; Gandolfi, S.; Pederiva, F.; Pieper, Steven C.; Schiavilla, R.; Schmidt, K. E.; Wiringa, R. B.

    2015-09-01

    Quantum Monte Carlo methods have proved valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments, and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. The nuclear interactions and currents are reviewed along with a description of the continuum quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit,more » and three-body interactions. A variety of results are presented, including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. Low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars are also described. Furthermore, a coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.« less

  16. Quantum Monte Carlo methods for nuclear physics

    DOE PAGESBeta

    Carlson, Joseph A.; Gandolfi, Stefano; Pederiva, Francesco; Pieper, Steven C.; Schiavilla, Rocco; Schmidt, K. E,; Wiringa, Robert B.

    2014-10-19

    Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-bodymore » interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.« less

  17. Quantum Monte Carlo methods for nuclear physics

    SciTech Connect

    Carlson, J.; Gandolfi, S.; Pederiva, F.; Pieper, Steven C.; Schiavilla, R.; Schmidt, K. E.; Wiringa, R. B.

    2015-09-09

    Quantum Monte Carlo methods have proved valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments, and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. The nuclear interactions and currents are reviewed along with a description of the continuum quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. A variety of results are presented, including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. Low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars are also described. Furthermore, a coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.

  18. Quantum Monte Carlo methods for nuclear physics

    SciTech Connect

    Carlson, Joseph A.; Gandolfi, Stefano; Pederiva, Francesco; Pieper, Steven C.; Schiavilla, Rocco; Schmidt, K. E,; Wiringa, Robert B.

    2014-10-19

    Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.

  19. Long-range quantum entanglement in noisy cluster states

    SciTech Connect

    Raussendorf, Robert; Bravyi, Sergey; Harrington, Jim

    2005-06-15

    We describe a phase transition for long-range entanglement in a three-dimensional cluster state affected by noise. The partially decohered state is modeled by the thermal state of a short-range translation-invariant Hamiltonian. We find that the temperature at which the entanglement length changes from infinite to finite is nonzero. We give an upper and lower bound to this transition temperature.

  20. Clustering PPI data by combining FA and SHC method

    PubMed Central

    2015-01-01

    Clustering is one of main methods to identify functional modules from protein-protein interaction (PPI) data. Nevertheless traditional clustering methods may not be effective for clustering PPI data. In this paper, we proposed a novel method for clustering PPI data by combining firefly algorithm (FA) and synchronization-based hierarchical clustering (SHC) algorithm. Firstly, the PPI data are preprocessed via spectral clustering (SC) which transforms the high-dimensional similarity matrix into a low dimension matrix. Then the SHC algorithm is used to perform clustering. In SHC algorithm, hierarchical clustering is achieved by enlarging the neighborhood radius of synchronized objects continuously, while the hierarchical search is very difficult to find the optimal neighborhood radius of synchronization and the efficiency is not high. So we adopt the firefly algorithm to determine the optimal threshold of the neighborhood radius of synchronization automatically. The proposed algorithm is tested on the MIPS PPI dataset. The results show that our proposed algorithm is better than the traditional algorithms in precision, recall and f-measure value. PMID:25707632

  1. Classical and quantum transport on square lattices and disordered clusters in two dimensions

    NASA Astrophysics Data System (ADS)

    Cuansing, Eduardo C., Jr.

    The transport of a particle through disordered clusters can be treated either classically or quantum mechanically, depending on the size of the systems involved. In this thesis we employ both treatments. In the classical part we extend ordinary site percolation on a square lattice to fully coordinated (FC) percolation and to iterated fully coordinated (IFC) percolation models. FC percolation comes about by adding a full coordination requirement to ordinary site percolation. In IFC percolation we iterate this requirement one more time. We find all three models to belong to the same universality class. We also find a developing Euclidean signature as we iterate the models from ordinary to FC and then to IFC percolation. In the quantum part we study the transmittance of a particle traversing through square lattices and through disordered clusters. The square lattices and disordered clusters are attached to two semi-infinite chains serving as the input and output leads. The leads and the clusters are coupled together through either point to point contacts or busbar connections. In transport through square lattices we find resonant transmission and reflection whenever the energy of the incident particle is close to a doubly-degenerate eigenvalue of the uncoupled lattice. We also find the transmission to be sensitive to the type of coupling chosen. In transport through disordered clusters we find the transmission to decrease as the clusters become larger. This hints that states are localized. Furthermore, we find the transmission to be independent of the coupling chosen in the presence of strong disorder. This independence is lost in weakly disordered clusters. We also find hints of localized-to-localized transitions as we vary the degree of disorder. However, the clusters we have been studying are still too small to make definite conclusions. We thus find it necessary to extend our analyses to larger-sized clusters.

  2. New methods for quantum mechanical reaction dynamics

    SciTech Connect

    Thompson, W.H. |

    1996-12-01

    Quantum mechanical methods are developed to describe the dynamics of bimolecular chemical reactions. We focus on developing approaches for directly calculating the desired quantity of interest. Methods for the calculation of single matrix elements of the scattering matrix (S-matrix) and initial state-selected reaction probabilities are presented. This is accomplished by the use of absorbing boundary conditions (ABC) to obtain a localized (L{sup 2}) representation of the outgoing wave scattering Green`s function. This approach enables the efficient calculation of only a single column of the S-matrix with a proportionate savings in effort over the calculation of the entire S-matrix. Applying this method to the calculation of the initial (or final) state-selected reaction probability, a more averaged quantity, requires even less effort than the state-to-state S-matrix elements. It is shown how the same representation of the Green`s function can be effectively applied to the calculation of negative ion photodetachment intensities. Photodetachment spectroscopy of the anion ABC{sup -} can be a very useful method for obtaining detailed information about the neutral ABC potential energy surface, particularly if the ABC{sup -} geometry is similar to the transition state of the neutral ABC. Total and arrangement-selected photodetachment spectra are calculated for the H{sub 3}O{sup -} system, providing information about the potential energy surface for the OH + H{sub 2} reaction when compared with experimental results. Finally, we present methods for the direct calculation of the thermal rate constant from the flux-position and flux-flux correlation functions. The spirit of transition state theory is invoked by concentrating on the short time dynamics in the area around the transition state that determine reactivity. These methods are made efficient by evaluating the required quantum mechanical trace in the basis of eigenstates of the Boltzmannized flux operator.

  3. Quasilinearization method applied to multidimensional quantum tunneling

    NASA Astrophysics Data System (ADS)

    Razavy, M.; Cote, Vincent J.

    1994-04-01

    We apply the quasilinearization method of Bellman and Kalaba [Quasilinearization and Nonlinear Boundary-Value Problems (Elsevier, New York, 1965)] to find approximate solutions for the multidimensional quantum tunneling for separable as well as nonseparable wave equations. By introducing the idea of the complex ``semiclassical trajectory'' which is valid for the motion over and under the barrier, and which, in the proper limit, reduces to the real classical trajectory in the allowed region, we obtain an eigenvalue equation for the characteristic wave numbers. This eigenvalue equation is similar to the corresponding equation obtained from the WKB approximation and yields complex eigenvalues with negative imaginary parts. When the barrier changes very rapidly as a function of the radial distance, we can replace the concept of the semiclassical trajectory, which may not be applicable in this case, by the concept of a complex ``quantum trajectory.'' The trajectory defined either way depends on a constant of integration, and by minimizing the action with respect to this constant we can obtain the minimum escape path. The case of two-dimensional tunneling is discussed as an example of this method.

  4. The Sensitivity of Atmospheric Trajectory Cluster Analysis Results to Clustering Methods Using Trajectories to the PICO-NARE Station

    NASA Astrophysics Data System (ADS)

    Owen, R. C.; Honrath, R. E.; Merrill, J.

    2003-12-01

    The use of cluster analysis to group atmospheric trajectories according to similar flow paths has become a common tool in atmospheric studies. Many methods are available to conduct a cluster analysis. However, the dependence of the resulting clusters upon the specific clustering method chosen has not been fully characterized. Specifically, the use of hierarchical versus non-hierarchical clustering algorithms has received little focus. This study presents the results of two cluster analyses: one using the hierarchical clustering algorithm average linkage, and one using the non-hierarchical clustering algorithm k-means. These results demonstrate the sensitivity of this cluster analysis to the use of a hierarchical method versus a non-hierarchical method. In addition, this study analyzes methods for dealing with the vertical component of trajectories during the clustering process. The analyses were performed using a 40-year set of trajectories to the PICO-NARE station, located atop Pico Mountain in the Azores Islands in the central North Atlantic.

  5. The interplay between universal scaling laws and vortex clustering in two-dimensional quantum turbulence

    NASA Astrophysics Data System (ADS)

    Skaugen, Audun; Angheluta, Luiza

    The relationship between vortex dynamics and the turbulent energy spectrum is an active research topic in quantum turbulence of superfluids and Bose-Einstein condensates. The energy spectra in quantum turbulence exhibit a Kolmogorov -5/3 scaling law, analogous to classical turbulence. Recent developments show that in two-dimensional quantum flows, this energy spectrum corresponds to an inverse energy cascade, which is realized by clustering of like-signed quantized vortices. We investigate numerically the statistics of quantized vortices in two-dimensional quantum turbulence using the Gross-Pitaevskii equation. We find that a universal -5/3 scaling law in the turbulent energy spectrum is intimately connected with the vortex statistics, such as number fluctuations and velocity, which also show a similar scaling behavior. The -5/3 scaling law appearing in the power spectrum of the vortex number is consistent with a scenario of isolated vortices passively advected by a turbulent superfluid velocity, which is again generated by like-signed vortex clusters. The velocity probability distribution of clustered vortices is also sensitive to spatial correlations, and exhibits a power-law tail with a -5/3 exponent that we can predict analytically from the point vortex model.

  6. New resampling method for evaluating stability of clusters

    PubMed Central

    Gana Dresen, Irina M; Boes, Tanja; Huesing, Johannes; Neuhaeuser, Markus; Joeckel, Karl-Heinz

    2008-01-01

    Background Hierarchical clustering is a widely applied tool in the analysis of microarray gene expression data. The assessment of cluster stability is a major challenge in clustering procedures. Statistical methods are required to distinguish between real and random clusters. Several methods for assessing cluster stability have been published, including resampling methods such as the bootstrap. We propose a new resampling method based on continuous weights to assess the stability of clusters in hierarchical clustering. While in bootstrapping approximately one third of the original items is lost, continuous weights avoid zero elements and instead allow non integer diagonal elements, which leads to retention of the full dimensionality of space, i.e. each variable of the original data set is represented in the resampling sample. Results Comparison of continuous weights and bootstrapping using real datasets and simulation studies reveals the advantage of continuous weights especially when the dataset has only few observations, few differentially expressed genes and the fold change of differentially expressed genes is low. Conclusion We recommend the use of continuous weights in small as well as in large datasets, because according to our results they produce at least the same results as conventional bootstrapping and in some cases they surpass it. PMID:18218074

  7. Spectral-luminescence characteristics of lead sulfide molecular clusters and quantum dots in fluorophosphate glasses

    NASA Astrophysics Data System (ADS)

    Lipatova, Zh. O.; Kolobkova, E. V.; Nikonorov, N. V.

    2015-12-01

    PbS molecular clusters and quantum dots (QDs) have been formed by heat treatment in fluorophosphate glasses of the Na2O3-P2O5-Ga2O3-ALF3-ZnO(S)-PbF2 system, and their spectral-luminescence characteristics have been investigated. It is experimentally shown that the transition from molecular clusters to QDs is accompanied by a stepwise change in the spectrum and luminescence quantum yield. Molecular PbS clusters luminesce in the visible spectral range (1.5-3.5 eV) and QDs luminesce in the IR region (0.6-1.4 eV). The luminescence of molecular PbS clusters is characterized by low quantum yield, which decreases from 10 to 1% with an increase in excitation energy. An increase in nanoparticle size leads to a decrease in the Stokes shift from 80 to 50 meV. The QD luminescence spectrum contains two bands, which are due to transitions from two lower excited states.

  8. Enhanced quantum coherence in graphene caused by Pd cluster deposition

    SciTech Connect

    Qin, Yuyuan; Han, Junhao; Du, Yongping; Li, Zhaoguo; Wan, Xiangang; Han, Min; Song, Fengqi; Guo, Guoping; Song, You; Pi, Li; Wang, Xuefeng

    2015-01-12

    We report on the unexpected increase in the dephasing lengths of a graphene sheet caused by the deposition of Pd nanoclusters, as demonstrated by weak localization measurements. The dephasing lengths reached saturated values at low temperatures. Theoretical calculations indicate the p-type charge transfer from the Pd clusters, which contributes more carriers. The saturated values of dephasing lengths often depend on both the carrier concentration and mean free path. Although some impurities are increased as revealed by decreased mobilities, the intense charge transfer leads to the improved saturated values and subsequent improved dephasing lengths.

  9. Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities.

    PubMed

    Holguín-Gallego, Fernando José; Chávez-Calvillo, Rodrigo; García-Revilla, Marco; Francisco, Evelio; Pendás, Ángel Martín; Rocha-Rinza, Tomás

    2016-07-15

    The electronic energy partition established by the Interacting Quantum Atoms (IQA) approach is an important method of wavefunction analyses which has yielded valuable insights about different phenomena in physical chemistry. Most of the IQA applications have relied upon approximations, which do not include either dynamical correlation (DC) such as Hartree-Fock (HF) or external DC like CASSCF theory. Recently, DC was included in the IQA method by means of HF/Coupled-Cluster (CC) transition densities (Chávez-Calvillo et al., Comput. Theory Chem. 2015, 1053, 90). Despite the potential utility of this approach, it has a few drawbacks, for example, it is not consistent with the calculation of CC properties different from the total electronic energy. To improve this situation, we have implemented the IQA energy partition based on CC Lagrangian one- and two-electron orbital density matrices. The development presented in this article is tested and illustrated with the H2 , LiH, H2 O, H2 S, N2 , and CO molecules for which the IQA results obtained under the consideration of (i) the CC Lagrangian, (ii) HF/CC transition densities, and (iii) HF are critically analyzed and compared. Additionally, the effect of the DC in the different components of the electronic energy in the formation of the T-shaped (H2 )2 van der Waals cluster and the bimolecular nucleophilic substitution between F(-) and CH3 F is examined. We anticipate that the approach put forward in this article will provide new understandings on subjects in physical chemistry wherein DC plays a crucial role like molecular interactions along with chemical bonding and reactivity. © 2016 Wiley Periodicals, Inc. PMID:27237084

  10. Five-wave-packet quantum error correction based on continuous-variable cluster entanglement

    PubMed Central

    Hao, Shuhong; Su, Xiaolong; Tian, Caixing; Xie, Changde; Peng, Kunchi

    2015-01-01

    Quantum error correction protects the quantum state against noise and decoherence in quantum communication and quantum computation, which enables one to perform fault-torrent quantum information processing. We experimentally demonstrate a quantum error correction scheme with a five-wave-packet code against a single stochastic error, the original theoretical model of which was firstly proposed by S. L. Braunstein and T. A. Walker. Five submodes of a continuous variable cluster entangled state of light are used for five encoding channels. Especially, in our encoding scheme the information of the input state is only distributed on three of the five channels and thus any error appearing in the remained two channels never affects the output state, i.e. the output quantum state is immune from the error in the two channels. The stochastic error on a single channel is corrected for both vacuum and squeezed input states and the achieved fidelities of the output states are beyond the corresponding classical limit. PMID:26498395

  11. Five-wave-packet quantum error correction based on continuous-variable cluster entanglement.

    PubMed

    Hao, Shuhong; Su, Xiaolong; Tian, Caixing; Xie, Changde; Peng, Kunchi

    2015-01-01

    Quantum error correction protects the quantum state against noise and decoherence in quantum communication and quantum computation, which enables one to perform fault-torrent quantum information processing. We experimentally demonstrate a quantum error correction scheme with a five-wave-packet code against a single stochastic error, the original theoretical model of which was firstly proposed by S. L. Braunstein and T. A. Walker. Five submodes of a continuous variable cluster entangled state of light are used for five encoding channels. Especially, in our encoding scheme the information of the input state is only distributed on three of the five channels and thus any error appearing in the remained two channels never affects the output state, i.e. the output quantum state is immune from the error in the two channels. The stochastic error on a single channel is corrected for both vacuum and squeezed input states and the achieved fidelities of the output states are beyond the corresponding classical limit. PMID:26498395

  12. Electronic and dielectric properties of vacancy clusters as quantum dot in silicane

    NASA Astrophysics Data System (ADS)

    Mohan, Brij; Sharma, Munish; Kumar, Ashok; Ahluwalia, P. K.

    2015-06-01

    First principal study of electronic and dielectric properties of a silicane nanostructure containing cluster of vacancies as quantum dot (QD) has been investigated within density functional theory (DFT). Electronic band structure and corresponding density of states show the decrease in band gap with increasing size of quantum dot. A band gap of 0.38 eV has been achieved for silicane containing 3QD. Electron energy loss spectra (EEL) function shows additional plasmonic features for QD containing silicane in visible region, which may have potential applications in optoelectronic devices.

  13. Electronic and dielectric properties of vacancy clusters as quantum dot in silicane

    SciTech Connect

    Mohan, Brij Sharma, Munish; Ahluwalia, P. K.; Kumar, Ashok

    2015-06-24

    First principal study of electronic and dielectric properties of a silicane nanostructure containing cluster of vacancies as quantum dot (QD) has been investigated within density functional theory (DFT). Electronic band structure and corresponding density of states show the decrease in band gap with increasing size of quantum dot. A band gap of 0.38 eV has been achieved for silicane containing 3QD. Electron energy loss spectra (EEL) function shows additional plasmonic features for QD containing silicane in visible region, which may have potential applications in optoelectronic devices.

  14. Tuned oscillatory behavior in discrete quantum walks on star clusters

    NASA Astrophysics Data System (ADS)

    Andrade, R. F. S.; Souza, A. M. C.

    2015-10-01

    A discrete time quantum walk on the star network is considered, on which the walker has a waiting probability at any time step and for any of the N nodes. This contrasts with a previous continuous time analysis, in which the walker in any of the N -1 leaf nodes is forced to jump back to the central hub. The model amounts to considering two coin operators, one for the hub (with N possible states) and another one for all leaf nodes (with two possible states). The solution depends on N and θ , an angle gauging the action of the coin operator on the leaf nodes. Periodic solutions are identified, which can be represented as superposition of large-period branches, sharing a relative small number of shapes and displaced by a regular interval. It is shown that the large period is very sensitive to the choice of N and θ . The possibility of experimental applications of this property is briefly mentioned.

  15. Coupled motion of Xe clusters and quantum vortices in He nanodroplets

    NASA Astrophysics Data System (ADS)

    Jones, Curtis F.; Bernando, Charles; Tanyag, Rico Mayro P.; Bacellar, Camila; Ferguson, Ken R.; Gomez, Luis F.; Anielski, Denis; Belkacem, Ali; Boll, Rebecca; Bozek, John; Carron, Sebastian; Cryan, James; Englert, Lars; Epp, Sascha W.; Erk, Benjamin; Foucar, Lutz; Hartmann, Robert; Neumark, Daniel M.; Rolles, Daniel; Rudenko, Artem; Siefermann, Katrin R.; Weise, Fabian; Rudek, Benedikt; Sturm, Felix P.; Ullrich, Joachim; Bostedt, Christoph; Gessner, Oliver; Vilesov, Andrey F.

    2016-05-01

    Single He nanodroplets doped with Xe atoms are studied via ultrafast coherent x-ray diffraction imaging. The diffraction images show that rotating He nanodroplets about 200 nm in diameter contain a small number of symmetrically arranged quantum vortices decorated with Xe clusters. Unexpected large distances of the vortices from the droplet center (≈0.7 -0.8 droplet radii) are explained by a significant contribution of the Xe dopants to the total angular momentum of the droplets and a stabilization of widely spaced vortex configurations by the trapped Xe clusters.

  16. Coherent resonance of quantum plasmons in the graphene-gold cluster hybrid system.

    PubMed

    Zhang, Kaibiao; Zhang, Hong; Li, Chikang

    2015-05-14

    Noble metal nanoparticles can modify the optical properties of graphene. Here we present a detailed theoretical analysis of the coherent resonance of quantum plasmons in the graphene-gold cluster hybrid system by using time dependent density functional theory (TDDFT). This plasmon coherent effect is mainly attributed to the electromagnetic field coupling between the graphene and the gold cluster. As a result, the optical response of the hybrid system exhibits a remarkably strong, selectable tuning and polarization dependent plasmon resonance enhanced in wide frequency regions. This investigation provides an improved understanding of the plasmon enhancement effect in a graphene-based photoelectric device. PMID:25874280

  17. Experimental entanglement of 60 modes of the quantum optical frequency comb and application to generating hypercubic-lattice cluster states

    NASA Astrophysics Data System (ADS)

    Pfister, Olivier; Chen, Moran; Wang, Pei; Fan, Wenjiang; Menicucci, Nicolas

    2014-05-01

    In the race to build a practical quantum computer in the laboratory, the ability to create very large quantum registers and entangle them is paramount, along with the ability to address the issue of decoherence. With particular regard to scalability, the field-based, continuous-variable (CV) flavor of quantum optics offers notable promise, in particular by enabling ``top down,'' rather than ``bottom up,'' entangling approaches of quantum field modes. It is also important to note the relevance of continuous variables to universal quantum computing, with the recent discovery of a fault tolerance threshold for quantum computing with CV cluster states and nonGaussian error correction. In 2011, some of us generated simultaneously 15 independent 4-mode cluster states over 60 modes of the quantum optical frequency comb (QOFC) of a single optical parametric oscillator (OPO). In this work, we used a single OPO to generate a 60-mode dual-rail cluster state, which is the largest entangled system to date whose subsystems are all simultaneously available. Using the exact same setup, we also generated two copies of a 30-mode dual-rail cluster state. We will then present a new proposal to ``weave'' such massively scalable continuous-variable cluster states into hypercubic-lattice quantum graphs Work supported by NSF grants PHY-0855632 and PHY-1206029.

  18. Description of an α-cluster tail in 8Be and 20Ne: Delocalization of the α cluster by quantum penetration

    NASA Astrophysics Data System (ADS)

    Kanada-En'yo, Yoshiko

    2014-10-01

    We analyze the α-cluster wave functions in cluster states of ^8Be and ^{20}Ne by comparing the exact relative wave function obtained by the generator coordinate method (GCM) with various types of trial functions. For the trial functions, we adopt the fixed range shifted Gaussian of the Brink-Bloch (BB) wave function, the spherical Gaussian with the adjustable range parameter of the spherical Tohsaki-Horiuchi-Schuck-Röpke (sTHSR), the deformed Gaussian of the deformed THSR (dTHSR), and a function with the Yukawa tail (YT). The quality of the description of the exact wave function with a trial function is judged by the squared overlap between the trial function and the GCM wave function. A better result is obtained with the sTHSR wave function than the BB wave function, and further improvement can be made with the dTHSR wave function because these wave functions can describe the outer tail better. The YT wave function gives almost an equal quality to or even better quality than the dTHSR wave function, indicating that the outer tail of α-cluster states is characterized by the Yukawa-like tail rather than the Gaussian tail. In weakly bound α-cluster states with small α separation energy and the low centrifugal and Coulomb barriers, the outer tail part is the slowly damping function described well by the quantum penetration through the effective barrier. This outer tail characterizes the almost zero-energy free α gas behavior, i.e., the delocalization of the cluster.

  19. Quantum effect on the internal proton transfer and structural fluctuation in the H+ 5 cluster.

    PubMed

    Ohta, Yasuhito; Ohta, Koji; Kinugawa, Kenichi

    2004-12-01

    The thermal equilibrium state of H+(5) is investigated by means of an ab initio path integral molecular dynamics (PIMD) method, in which degrees of freedom of both nuclei and electrons at finite temperature are quantized within the adiabatic approximation. The second-order Moller-Plesset force field has been employed for the present ab initio PIMD. At 5-200 K, H+(5) is shown to have the structure that the proton is surrounded by the two H(2) units without any exchange of an atom between the central proton and the H(2) unit. At 5 K, the quantum tunneling of the central proton occurs more easily when the distance between the two H(2) units is shortened. At the high temperature of 200 K, the central proton is more delocalized in space between the two H(2) units, with less correlation with the stretching of the distance between the two H(2) units. As for the rotation of the H(2) units around the C(2) axis of H+(5) , the dihedral angle distribution is homogeneous at all temperatures, suggesting that the two H(2) units freely rotate around the C(2) axis, while this quantum effect on the rotation of the H(2) units becomes more weakened with increasing temperature. The influence of the structural fluctuation of H+(5) on molecular orbital energies has been examined to conclude that the highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap is largely reduced with the increase of temperature because of the spatial expansion of the whole cluster. PMID:15634048

  20. A liquid drop model for embedded atom method cluster energies

    NASA Technical Reports Server (NTRS)

    Finley, C. W.; Abel, P. B.; Ferrante, J.

    1996-01-01

    Minimum energy configurations for homonuclear clusters containing from two to twenty-two atoms of six metals, Ag, Au, Cu, Ni, Pd, and Pt have been calculated using the Embedded Atom Method (EAM). The average energy per atom as a function of cluster size has been fit to a liquid drop model, giving estimates of the surface and curvature energies. The liquid drop model gives a good representation of the relationship between average energy and cluster size. As a test the resulting surface energies are compared to EAM surface energy calculations for various low-index crystal faces with reasonable agreement.

  1. Methods for sample size determination in cluster randomized trials

    PubMed Central

    Rutterford, Clare; Copas, Andrew; Eldridge, Sandra

    2015-01-01

    Background: The use of cluster randomized trials (CRTs) is increasing, along with the variety in their design and analysis. The simplest approach for their sample size calculation is to calculate the sample size assuming individual randomization and inflate this by a design effect to account for randomization by cluster. The assumptions of a simple design effect may not always be met; alternative or more complicated approaches are required. Methods: We summarise a wide range of sample size methods available for cluster randomized trials. For those familiar with sample size calculations for individually randomized trials but with less experience in the clustered case, this manuscript provides formulae for a wide range of scenarios with associated explanation and recommendations. For those with more experience, comprehensive summaries are provided that allow quick identification of methods for a given design, outcome and analysis method. Results: We present first those methods applicable to the simplest two-arm, parallel group, completely randomized design followed by methods that incorporate deviations from this design such as: variability in cluster sizes; attrition; non-compliance; or the inclusion of baseline covariates or repeated measures. The paper concludes with methods for alternative designs. Conclusions: There is a large amount of methodology available for sample size calculations in CRTs. This paper gives the most comprehensive description of published methodology for sample size calculation and provides an important resource for those designing these trials. PMID:26174515

  2. Sensitivity evaluation of dynamic speckle activity measurements using clustering methods

    SciTech Connect

    Etchepareborda, Pablo; Federico, Alejandro; Kaufmann, Guillermo H.

    2010-07-01

    We evaluate and compare the use of competitive neural networks, self-organizing maps, the expectation-maximization algorithm, K-means, and fuzzy C-means techniques as partitional clustering methods, when the sensitivity of the activity measurement of dynamic speckle images needs to be improved. The temporal history of the acquired intensity generated by each pixel is analyzed in a wavelet decomposition framework, and it is shown that the mean energy of its corresponding wavelet coefficients provides a suited feature space for clustering purposes. The sensitivity obtained by using the evaluated clustering techniques is also compared with the well-known methods of Konishi-Fujii, weighted generalized differences, and wavelet entropy. The performance of the partitional clustering approach is evaluated using simulated dynamic speckle patterns and also experimental data.

  3. Calibrated propensity score method for survey nonresponse in cluster sampling

    PubMed Central

    Kim, Jae Kwang; Kwon, Yongchan; Paik, Myunghee Cho

    2016-01-01

    Weighting adjustment is commonly used in survey sampling to correct for unit nonresponse. In cluster sampling, the missingness indicators are often correlated within clusters and the response mechanism is subject to cluster-specific nonignorable missingness. Based on a parametric working model for the response mechanism that incorporates cluster-specific nonignorable missingness, we propose a method of weighting adjustment. We provide a consistent estimator of the mean or totals in cases where the study variable follows a generalized linear mixed-effects model. The proposed method is robust in the sense that the consistency of the estimator does not require correct specification of the functional forms of the response and outcome models. A consistent variance estimator based on Taylor linearization is also proposed. Numerical results, including a simulation and a real-data application, are presented.

  4. Toward demonstrating controlled-X operation based on continuous-variable four-partite cluster states and quantum teleporters

    SciTech Connect

    Wang Yu; Su Xiaolong; Shen Heng; Tan Aihong; Xie Changde; Peng Kunchi

    2010-02-15

    One-way quantum computation based on measurement and multipartite cluster entanglement offers the ability to perform a variety of unitary operations only through different choices of measurement bases. Here we present an experimental study toward demonstrating the controlled-X operation, a two-mode gate in which continuous variable (CV) four-partite cluster states of optical modes are utilized. Two quantum teleportation elements are used for achieving the gate operation of the quantum state transformation from input target and control states to output states. By means of the optical cluster state prepared off-line, the homodyne detection and electronic feeding forward, the information carried by the input control state is transformed to the output target state. The presented scheme of the controlled-X operation based on teleportation can be implemented nonlocally and deterministically. The distortion of the quantum information resulting from the imperfect cluster entanglement is estimated with the fidelity.

  5. Deterministic Quantum Teleportation of a Particular Six-qubit State Using Six-qubit Cluster State

    NASA Astrophysics Data System (ADS)

    Tan, Xiaoqing; Zhang, Xiaoqian; Song, Tingting

    2016-01-01

    A new application of the six-qubit cluster state for quantum teleportation of a particular six-qubit state is proposed. In this scheme, the sender performs three controlled-NOT operations to turn the particular six-qubit state into a three-qubit state. The receiver can reconstruct the particular six-qubit state by performing some appropriate unitary transformations on her qubits. The probability of success is 100 % and the fidelity is 1.

  6. An XQDD-Based Verification Method for Quantum Circuits

    NASA Astrophysics Data System (ADS)

    Wang, Shiou-An; Lu, Chin-Yung; Tsai, I.-Ming; Kuo, Sy-Yen

    Synthesis of quantum circuits is essential for building quantum computers. It is important to verify that the circuits designed perform the correct functions. In this paper, we propose an algorithm which can be used to verify the quantum circuits synthesized by any method. The proposed algorithm is based on BDD (Binary Decision Diagram) and is called X-decomposition Quantum Decision Diagram (XQDD). In this method, quantum operations are modeled using a graphic method and the verification process is based on comparing these graphic diagrams. We also develop an algorithm to verify reversible circuits even if they have a different number of garbage qubits. In most cases, the number of nodes used in XQDD is less than that in other representations. In general, the proposed method is more efficient in terms of space and time and can be used to verify many quantum circuits in polynomial time.

  7. Method and apparatus for the production of cluster ions

    DOEpatents

    Friedman, L.; Beuhler, R.J.

    A method and apparatus for the production of cluster ions, and preferably isotopic hydrogen cluster ions is disclosed. A gas, preferably comprising a carrier gas and a substrate gas, is cooled to about its boiling point and expanded through a supersonic nozzle into a region maintained at a low pressure. Means are provided for the generation of a plasma in the gas before or just as it enters the nozzle.

  8. Method and apparatus for the production of cluster ions

    DOEpatents

    Friedman, Lewis; Beuhler, Robert J.

    1988-01-01

    A method and apparatus for the production of cluster ions, and preferably isotopic hydrogen cluster ions is disclosed. A gas, preferably comprising a carrier gas and a substrate gas, is cooled to about its boiling point and expanded through a supersonic nozzle into a region maintained at a low pressure. Means are provided for the generation of a plasma in the gas before or just as it enters the nozzle.

  9. Luminescent, bimetallic AuAg alloy quantum clusters in protein templates

    NASA Astrophysics Data System (ADS)

    Mohanty, Jyoti Sarita; Xavier, P. Lourdu; Chaudhari, Kamalesh; Bootharaju, M. S.; Goswami, N.; Pal, S. K.; Pradeep, T.

    2012-06-01

    We report the synthesis of luminescent AuAg alloy quantum clusters (QCs) in bovine serum albumin (BSA), for the first time, with experimentally determined atomic composition. Mixing of the as-synthesized protein-protected Au and Ag clusters resulted in the formation of alloy AuAg clusters within the BSA. Mass spectrometric analysis of the product of a 1 : 1 molar ratio reaction mixture of AuQC@BSA and AgQC@BSA suggested that the alloy clusters could be Au38-xAgx@BSA. Further analyses by standard techniques revealed that the alloy cluster core of ~1.2 nm diameter is composed of nearly zero valent Au and Ag atoms that exhibit distinctly different steady state and time resolved excited state luminescence profiles compared to the parent clusters. Tuning of the alloy composition was achieved by varying the molar ratio of the parent species in the reaction mixture and compositional changes were observed by mass spectrometry. In another approach, mixing of Au3+ ions with the as-synthesized AgQC@BSA also resulted in the formation of alloy clusters through galvanic exchange reactions. We believe that alloy clusters with the combined properties of the constituents in versatile protein templates would have potential applications in the future. The work presents interesting aspects of the reactivity of the protein-protected clusters.We report the synthesis of luminescent AuAg alloy quantum clusters (QCs) in bovine serum albumin (BSA), for the first time, with experimentally determined atomic composition. Mixing of the as-synthesized protein-protected Au and Ag clusters resulted in the formation of alloy AuAg clusters within the BSA. Mass spectrometric analysis of the product of a 1 : 1 molar ratio reaction mixture of AuQC@BSA and AgQC@BSA suggested that the alloy clusters could be Au38-xAgx@BSA. Further analyses by standard techniques revealed that the alloy cluster core of ~1.2 nm diameter is composed of nearly zero valent Au and Ag atoms that exhibit distinctly different

  10. Evidence for magnetic clusters in Ni1-xVx close to the quantum critical concentration

    NASA Astrophysics Data System (ADS)

    Wang, R.; Ubaid-Kassis, S.; Schroeder, A.; Baker, P. J.; Pratt, F. L.; Blundell, S. J.; Lancaster, T.; Franke, I.; Möller, J. S.; Vojta, T.

    2015-03-01

    The d-metal alloy Ni1-xVx undergoes a quantum phase transition from a ferromagnetic ground state to a paramagnetic ground state as the vanadium concentration x is increased. We present magnetization, ac-susceptibility and muon-spin relaxation data at several vanadium concentrations near the critical concentration xc ~ 11.6 % at which the onset of ferromagnetic order is suppressed to zero temperature. Below xc, the muon data reveal a broad magnetic field distribution indicative of a long-range ordered ferromagnetic state with spatial disorder. We show evidence of magnetic clusters in the ferromagnetic phase and close to the phase boundary in this disordered itinerant system as an important generic ingredient of a disordered quantum phase transition. In contrast, the temperature dependence of the magnetic susceptibility above xc is best described in terms of a magnetic quantum Griffiths phase with a power-law distribution of fluctuation rates of dynamic magnetic clusters. At the lowest temperatures, the onset of a short-range ordered cluster-glass phase is recognized by an increase in the muon depolarization in transverse fields and maxima in ac-susceptibility.

  11. Quantum monte carlo study of the energetics of small hydrogenated and fluoride lithium clusters.

    PubMed

    Moreira, N L; Brito, B G A; Rabelo, J N Teixeira; Cândido, Ladir

    2016-06-30

    An investigation of the energetics of small lithium clusters doped either with a hydrogen or with a fluorine atom as a function of the number of lithium atoms using fixed-node diffusion quantum Monte Carlo (DMC) simulation is reported. It is found that the binding energy (BE) for the doped clusters increases in absolute values leading to a more stable system than for the pure ones in excellent agreement with available experimental measurements. The BE increases for pure, remains almost constant for hydrogenated, and decreases rapidly toward the bulk lithium for the fluoride as a function of the number of lithium atoms in the clusters. The BE, dissociation energy as well as the second difference in energy display a pronounced odd-even oscillation with the number of lithium atoms. The electron correlation inverts the odd-even oscillation pattern for the doped in comparison with the pure clusters and has an impact of 29%-83% to the BE being higher in the pure cluster followed by the hydrogenated and then by the fluoride. The dissociation energy and the second difference in energy indicate that the doped cluster Li3 H is the most stable whereas among the pure ones the more stable are Li2 , Li4 , and Li6 . The electron correlation energy is crucial for the stabilization of Li3 H. © 2016 Wiley Periodicals, Inc. PMID:26992447

  12. Absence of actual plateaus in zero-temperature magnetization curves of quantum spin clusters and chains

    NASA Astrophysics Data System (ADS)

    Ohanyan, Vadim; Rojas, Onofre; Strečka, Jozef; Bellucci, Stefano

    2015-12-01

    We examine the general features of the noncommutativity of the magnetization operator and Hamiltonian for small quantum spin clusters. The source of this noncommutativity can be a difference in the Landé g factors for different spins in the cluster, X Y anisotropy in the exchange interaction, and the presence of the Dzyaloshinskii-Moriya term in a direction different from the direction of the magnetic field. As a result, zero-temperature magnetization curves for small spin clusters mimic those for the macroscopic systems with the band(s) of magnetic excitations, i.e., for the given eigenstate of the spin cluster the corresponding magnetic moment can be an explicit function of the external magnetic field yielding the nonconstant (nonplateau) form of the magnetization curve within the given eigenstate. In addition, the X Y anisotropy makes the saturated magnetization (the eigenstate when all spins in cluster are aligned along the magnetic field) inaccessible for finite magnetic field magnitude (asymptotical saturation). We demonstrate all these features on three examples: a spin-1/2 dimer, mixed spin-(1/2,1) dimer, and a spin-1/2 ring trimer. We consider also the simplest Ising-Heisenberg chain, the Ising-X Y Z diamond chain, with four different g factors. In the chain model the magnetization curve has a more complicated and nontrivial structure than that for clusters.

  13. Preparation of Aun quantum clusters with catalytic activity in β-cyclodextrin polyurethane nanosponges.

    PubMed

    Vasconcelos, Diego Andrade; Kubota, Tatiana; Santos, Douglas C; Araujo, Marcia V G; Teixeira, Zaine; Gimenez, Iara F

    2016-01-20

    Here we report the use of β-cyclodextrin polyurethane nanosponges cross-linked with 1,6-hexamethylene diisocyanate as a template for the preparation of Aun quantum clusters, by the core-etching of glutathione-capped Au nanoparticles. The study of temporal evolution of the core-etching process using different Au concentrations indicated that formation of Aun clusters embedded in the nanosponge is favored by the use of lower Au concentrations, since it began at shorter times and lead to higher cluster loading. An estimation of the number of Au atoms based on the maximum photoluminescence wavelength suggested that, depending on the Au concentration and the core etching time, clusters with 11-15 atoms were formed. After excluding the possibility of an inclusion complex formation, evaluation of the catalytic activity of nanosponge-loaded Aun clusters toward the reduction of 4-nitrophenol has shown that the reaction is catalyzed by the Aun clusters with no induction time, following the Langmuir-Hinshelwood kinetic model. PMID:26572328

  14. Geometry optimization of bimetallic clusters using an efficient heuristic method

    NASA Astrophysics Data System (ADS)

    Lai, Xiangjing; Xu, Ruchu; Huang, Wenqi

    2011-10-01

    In this paper, an efficient heuristic algorithm for geometry optimization of bimetallic clusters is proposed. The algorithm is mainly composed of three ingredients: the monotonic basin-hopping method with guided perturbation (MBH-GP), surface optimization method, and iterated local search (ILS) method, where MBH-GP and surface optimization method are used to optimize the geometric structure of a cluster, and the ILS method is used to search the optimal homotop for a fixed geometric structure. The proposed method is applied to Cu38-nAun (0 ≤ n ≤ 38), Ag55-nAun (0 ≤ n ≤ 55), and Cu55-nAun (0 ≤ n ≤ 55) clusters modeled by the many-body Gupta potential. Comparison with the results reported in the literature indicates that the present method is highly efficient and a number of new putative global minima missed in the previous papers are found. The present method should be a promising tool for the theoretical determination of ground-state structure of bimetallic clusters. Additionally, some key elements and properties of the present method are also analyzed.

  15. Luminescent quantum clusters of gold in transferrin family protein, lactoferrin exhibiting FRET

    NASA Astrophysics Data System (ADS)

    Xavier, Paulrajpillai Lourdu; Chaudhari, Kamalesh; Verma, Pramod Kumar; Pal, Samir Kumar; Pradeep, Thalappil

    2010-12-01

    We report the synthesis of highly luminescent, water soluble quantum clusters (QCs) of gold, which are stabilized by an iron binding transferrin family protein, lactoferrin (Lf). The synthesized AuQC@Lfclusters were characterized using UV-Visiblespectroscopy, X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), photoluminescence (PL), matrix assisted laser desorption ionizationmass spectrometry (MALDI-MS), FTIR spectroscopy and circular dichroism (CD) spectroscopy along with picosecond-resolved lifetime measurements. Detailed investigations with FTIR and CD spectroscopy have revealed changes in the secondary structure of the protein in the cluster. We have also studied Förster resonance energy transfer (FRET) occurring between the protein and the cluster. The ability of the clusters to sense cupric ions selectively at ppm concentrations was tested. The stability of clusters in widely varying pH conditions and their continued luminescence make it feasible for them to be used for intracellular imaging and molecular delivery, particularly in view of Lf protection.We report the synthesis of highly luminescent, water soluble quantum clusters (QCs) of gold, which are stabilized by an iron binding transferrin family protein, lactoferrin (Lf). The synthesized AuQC@Lfclusters were characterized using UV-Visiblespectroscopy, X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), photoluminescence (PL), matrix assisted laser desorption ionizationmass spectrometry (MALDI-MS), FTIR spectroscopy and circular dichroism (CD) spectroscopy along with picosecond-resolved lifetime measurements. Detailed investigations with FTIR and CD spectroscopy have revealed changes in the secondary structure of the protein in the cluster. We have also studied Förster resonance energy transfer (FRET) occurring between the protein and the cluster. The ability of the clusters to sense cupric ions selectively at ppm concentrations was tested. The

  16. Detection of nuclear sources in search survey using dynamic quantum clustering of gamma-ray spectral data

    NASA Astrophysics Data System (ADS)

    Weinstein, Marvin; Heifetz, Alexander; Klann, Raymond

    2014-11-01

    In a search scenario, nuclear background spectra are continuously measured in short acquisition intervals with a mobile detector-spectrometer. Detecting sources from measured data is difficult because of low signal-to-noise ratio ( S/ N of spectra, large and highly varying background due to naturally occurring radioactive material (NORM), and line broadening due to limited spectral resolution of nuclear detector. We have invented a method for detection of sources using clustering of spectral data. Our method takes advantage of the physical fact that a source not only produces counts in the region of its spectral emission, but also has the effect on the entire detector spectrum via Compton continuum. This allows characterizing the low S/ N spectrum without distinct isotopic lines using multiple data features. We have shown that noisy spectra with low S/ N can be grouped by overall spectral shape similarity using a data clustering technique called Dynamic Quantum Clustering (DQC). The spectra in the same cluster can then be averaged to enhance S/ N of the isotopic spectral line. This would allow for increased accuracy of isotopic identification and lower false alarm rate. Our method was validated in a proof-of-principle study using a data set of spectra measured in one-second intervals with sodium iodide detector. The data set consisted of over 7000 spectra obtained in urban background measurements, and approximately 70 measurements of 137Cs and 60Co sources. Using DQC analysis, we have observed that all spectra containing 137Cs and 60Co signal cluster away from the background.

  17. Multireference state-specific coupled-cluster methods. State-of-the-art and perspectives.

    PubMed

    Ivanov, Vladimir V; Lyakh, Dmitry I; Adamowicz, Ludwik

    2009-04-14

    This work reviews the state-specific multireference coupled-cluster (CC) approaches which have been developed as approximate methods for performing high-level quantum mechanical calculations on quasidegenerate ground and excited states of atomic and molecular systems. The term "quasidegenerate" refers to a state that cannot be described even in the first approximation by a single-determinant wavefunction (a Slater determinant), but requires two or more determinants for this purpose. The main challenge with applying the coupled-cluster theory to such states is in describing the electron correlation effects in the wavefunctions representing these states in a manner that is size-extensive, yet accurate and simple enough so the method can be routinely applied to small and medium-size molecular systems. We are describing how this can be accomplished within a theory that focuses on only one state of the system in a single CC calculation (the state-specific theory). PMID:19325966

  18. Lieb-Liniger-like model of quantum solvation in CO-4HeN clusters

    NASA Astrophysics Data System (ADS)

    Farrelly, D.; Iñarrea, M.; Lanchares, V.; Salas, J. P.

    2016-05-01

    Small 4He clusters doped with various molecules allow for the study of "quantum solvation" as a function of cluster size. A peculiarity of quantum solvation is that, as the number of 4He atoms is increased from N = 1, the solvent appears to decouple from the molecule which, in turn, appears to undergo free rotation. This is generally taken to signify the onset of "microscopic superfluidity." Currently, little is known about the quantum mechanics of the decoupling mechanism, mainly because the system is a quantum (N + 1)-body problem in three dimensions which makes computations difficult. Here, a one-dimensional model is studied in which the 4He atoms are confined to revolve on a ring and encircle a rotating CO molecule. The Lanczos algorithm is used to investigate the eigenvalue spectrum as the number of 4He atoms is varied. Substantial solvent decoupling is observed for as few as N = 5 4He atoms. Examination of the Hamiltonian matrix, which has an almost block diagonal structure, reveals increasingly weak inter-block (solvent-molecule) coupling as the number of 4He atoms is increased. In the absence of a dopant molecule the system is similar to a Lieb-Liniger (LL) gas and we find a relatively rapid transition to the LL limit as N is increased. In essence, the molecule initially—for very small N—provides a central, if relatively weak, attraction to organize the cluster; as more 4He atoms are added, the repulsive interactions between the identical bosons start to dominate as the solvation ring (shell) becomes more crowded which causes the molecule to start to decouple. For low N, the molecule pins the atoms in place relative to itself; as N increases the atom-atom repulsion starts to dominate the Hamiltonian and the molecule decouples. We conclude that, while the notion of superfluidity is a useful and correct description of the decoupling process, a molecular viewpoint provides complementary insights into the quantum mechanism of the transition from a molecular

  19. Lieb-Liniger-like model of quantum solvation in CO-(4)HeN clusters.

    PubMed

    Farrelly, D; Iñarrea, M; Lanchares, V; Salas, J P

    2016-05-28

    Small (4)He clusters doped with various molecules allow for the study of "quantum solvation" as a function of cluster size. A peculiarity of quantum solvation is that, as the number of (4)He atoms is increased from N = 1, the solvent appears to decouple from the molecule which, in turn, appears to undergo free rotation. This is generally taken to signify the onset of "microscopic superfluidity." Currently, little is known about the quantum mechanics of the decoupling mechanism, mainly because the system is a quantum (N + 1)-body problem in three dimensions which makes computations difficult. Here, a one-dimensional model is studied in which the (4)He atoms are confined to revolve on a ring and encircle a rotating CO molecule. The Lanczos algorithm is used to investigate the eigenvalue spectrum as the number of (4)He atoms is varied. Substantial solvent decoupling is observed for as few as N = 5 (4)He atoms. Examination of the Hamiltonian matrix, which has an almost block diagonal structure, reveals increasingly weak inter-block (solvent-molecule) coupling as the number of (4)He atoms is increased. In the absence of a dopant molecule the system is similar to a Lieb-Liniger (LL) gas and we find a relatively rapid transition to the LL limit as N is increased. In essence, the molecule initially-for very small N-provides a central, if relatively weak, attraction to organize the cluster; as more (4)He atoms are added, the repulsive interactions between the identical bosons start to dominate as the solvation ring (shell) becomes more crowded which causes the molecule to start to decouple. For low N, the molecule pins the atoms in place relative to itself; as N increases the atom-atom repulsion starts to dominate the Hamiltonian and the molecule decouples. We conclude that, while the notion of superfluidity is a useful and correct description of the decoupling process, a molecular viewpoint provides complementary insights into the quantum mechanism of the transition from a

  20. Hierarchic Agglomerative Clustering Methods for Automatic Document Classification.

    ERIC Educational Resources Information Center

    Griffiths, Alan; And Others

    1984-01-01

    Considers classifications produced by application of single linkage, complete linkage, group average, and word clustering methods to Keen and Cranfield document test collections, and studies structure of hierarchies produced, extent to which methods distort input similarity matrices during classification generation, and retrieval effectiveness…

  1. Methods for analyzing cost effectiveness data from cluster randomized trials

    PubMed Central

    Bachmann, Max O; Fairall, Lara; Clark, Allan; Mugford, Miranda

    2007-01-01

    Background Measurement of individuals' costs and outcomes in randomized trials allows uncertainty about cost effectiveness to be quantified. Uncertainty is expressed as probabilities that an intervention is cost effective, and confidence intervals of incremental cost effectiveness ratios. Randomizing clusters instead of individuals tends to increase uncertainty but such data are often analysed incorrectly in published studies. Methods We used data from a cluster randomized trial to demonstrate five appropriate analytic methods: 1) joint modeling of costs and effects with two-stage non-parametric bootstrap sampling of clusters then individuals, 2) joint modeling of costs and effects with Bayesian hierarchical models and 3) linear regression of net benefits at different willingness to pay levels using a) least squares regression with Huber-White robust adjustment of errors, b) a least squares hierarchical model and c) a Bayesian hierarchical model. Results All five methods produced similar results, with greater uncertainty than if cluster randomization was not accounted for. Conclusion Cost effectiveness analyses alongside cluster randomized trials need to account for study design. Several theoretically coherent methods can be implemented with common statistical software. PMID:17822546

  2. New clustering methods for population comparison on paternal lineages.

    PubMed

    Juhász, Z; Fehér, T; Bárány, G; Zalán, A; Németh, E; Pádár, Z; Pamjav, H

    2015-04-01

    The goal of this study is to show two new clustering and visualising techniques developed to find the most typical clusters of 18-dimensional Y chromosomal haplogroup frequency distributions of 90 Western Eurasian populations. The first technique called "self-organizing cloud (SOC)" is a vector-based self-learning method derived from the Self Organising Map and non-metric Multidimensional Scaling algorithms. The second technique is a new probabilistic method called the "maximal relation probability" (MRP) algorithm, based on a probability function having its local maximal values just in the condensation centres of the input data. This function is calculated immediately from the distance matrix of the data and can be interpreted as the probability that a given element of the database has a real genetic relation with at least one of the remaining elements. We tested these two new methods by comparing their results to both each other and the k-medoids algorithm. By means of these new algorithms, we determined 10 clusters of populations based on the similarity of haplogroup composition. The results obtained represented a genetically, geographically and historically well-interpretable picture of 10 genetic clusters of populations mirroring the early spread of populations from the Fertile Crescent to the Caucasus, Central Asia, Arabia and Southeast Europe. The results show that a parallel clustering of populations using SOC and MRP methods can be an efficient tool for studying the demographic history of populations sharing common genetic footprints. PMID:25388803

  3. Accurate method of modeling cluster scaling relations in modified gravity

    NASA Astrophysics Data System (ADS)

    He, Jian-hua; Li, Baojiu

    2016-06-01

    We propose a new method to model cluster scaling relations in modified gravity. Using a suite of nonradiative hydrodynamical simulations, we show that the scaling relations of accumulated gas quantities, such as the Sunyaev-Zel'dovich effect (Compton-y parameter) and the x-ray Compton-y parameter, can be accurately predicted using the known results in the Λ CDM model with a precision of ˜3 % . This method provides a reliable way to analyze the gas physics in modified gravity using the less demanding and much more efficient pure cold dark matter simulations. Our results therefore have important theoretical and practical implications in constraining gravity using cluster surveys.

  4. Galaxy Cluster Center Detection Methods with Weak Lensing

    NASA Astrophysics Data System (ADS)

    Simet, Melanie

    2013-01-01

    The precise location of galaxy cluster centers is a persistent problem in weak lensing mass estimates and in interpretations of clusters in a cosmological context. Misidentification of centers, either because a well-defined center does not exist or because candidate centers are incorrectly identified or ranked, leads to systematic underestimates of cluster masses. Weak lensing provides a potential lever on this issue by directly probing the distribution of dark matter. We test methods of determining cluster centers directly from weak lensing data and examine the effects of such self-calibration on the measured masses. Drawing on lensing data from the Sloan Digital Sky Survey Stripe 82, a 275 square degree region of coadded data in the Southern Galactic Cap, together with a catalog of MaxBCG clusters, we show that halo substructure as well as shape noise and stochasticity in galaxy positions limit the precision of such a self-calibration (in the context of Stripe 82, to ~500 h-1 kpc or larger) and bias the mass estimates around these points to a level that is likely unacceptable for the purposes of making cosmological measurements. In cases where other center identification methods fail, however, the method may still be useful to distinguish between competing options.

  5. Agent-based method for distributed clustering of textual information

    DOEpatents

    Potok, Thomas E [Oak Ridge, TN; Reed, Joel W [Knoxville, TN; Elmore, Mark T [Oak Ridge, TN; Treadwell, Jim N [Louisville, TN

    2010-09-28

    A computer method and system for storing, retrieving and displaying information has a multiplexing agent (20) that calculates a new document vector (25) for a new document (21) to be added to the system and transmits the new document vector (25) to master cluster agents (22) and cluster agents (23) for evaluation. These agents (22, 23) perform the evaluation and return values upstream to the multiplexing agent (20) based on the similarity of the document to documents stored under their control. The multiplexing agent (20) then sends the document (21) and the document vector (25) to the master cluster agent (22), which then forwards it to a cluster agent (23) or creates a new cluster agent (23) to manage the document (21). The system also searches for stored documents according to a search query having at least one term and identifying the documents found in the search, and displays the documents in a clustering display (80) of similarity so as to indicate similarity of the documents to each other.

  6. Cluster Monte Carlo methods for the FePt Hamiltonian

    NASA Astrophysics Data System (ADS)

    Lyberatos, A.; Parker, G. J.

    2016-02-01

    Cluster Monte Carlo methods for the classical spin Hamiltonian of FePt with long range exchange interactions are presented. We use a combination of the Swendsen-Wang (or Wolff) and Metropolis algorithms that satisfies the detailed balance condition and ergodicity. The algorithms are tested by calculating the temperature dependence of the magnetization, susceptibility and heat capacity of L10-FePt nanoparticles in a range including the critical region. The cluster models yield numerical results in good agreement within statistical error with the standard single-spin flipping Monte Carlo method. The variation of the spin autocorrelation time with grain size is used to deduce the dynamic exponent of the algorithms. Our cluster models do not provide a more accurate estimate of the magnetic properties at equilibrium.

  7. Shape space methods for quantum cosmological triangleland

    NASA Astrophysics Data System (ADS)

    Anderson, Edward

    2011-05-01

    With toy modelling of conceptual aspects of quantum cosmology and the problem of time in quantum gravity in mind, I study the classical and quantum dynamics of the pure-shape (i.e. scale-free) triangle formed by 3 particles in 2- d. I do so by importing techniques to the triangle model from the corresponding 4 particles in 1- d model, using the fact that both have 2-spheres for shape spaces, though the latter has a trivial realization whilst the former has a more involved Hopf (or Dragt) type realization. I furthermore interpret the ensuing Dragt-type coordinates as shape quantities: a measure of anisoscelesness, the ellipticity of the base and apex's moments of inertia, and a quantity proportional to the area of the triangle. I promote these quantities at the quantum level to operators whose expectation and spread are then useful in understanding the quantum states of the system. Additionally, I tessellate the 2-sphere by its physical interpretation as the shape space of triangles, and then use this as a back-cloth from which to read off the interpretation of dynamical trajectories, potentials and wavefunctions. I include applications to timeless approaches to the problem of time and to the role of uniform states in quantum cosmological modelling.

  8. Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II

    NASA Astrophysics Data System (ADS)

    Kurashige, Yuki; Chan, Garnet Kin-Lic; Yanai, Takeshi

    2013-08-01

    It is a long-standing goal to understand the reaction mechanisms of catalytic metalloenzymes at an entangled many-electron level, but this is hampered by the exponential complexity of quantum mechanics. Here, by exploiting the special structure of physical quantum states and using the density matrix renormalization group, we compute near-exact many-electron wavefunctions of the Mn4CaO5 cluster of photosystem II, with more than 1 × 1018 quantum degrees of freedom. This is the first treatment of photosystem II beyond the single-electron picture of density functional theory. Our calculations support recent modifications to the structure determined by X-ray crystallography. We further identify multiple low-lying energy surfaces associated with the structural distortion seen using X-ray crystallography, highlighting multistate reactivity in the chemistry of the cluster. Direct determination of Mn spin-projections from our wavefunctions suggests that current candidates that have been recently distinguished using parameterized spin models should be reassessed. Through entanglement maps, we reveal rich information contained in the wavefunctions on bonding changes in the cycle.

  9. Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II.

    PubMed

    Kurashige, Yuki; Chan, Garnet Kin-Lic; Yanai, Takeshi

    2013-08-01

    It is a long-standing goal to understand the reaction mechanisms of catalytic metalloenzymes at an entangled many-electron level, but this is hampered by the exponential complexity of quantum mechanics. Here, by exploiting the special structure of physical quantum states and using the density matrix renormalization group, we compute near-exact many-electron wavefunctions of the Mn4CaO5 cluster of photosystem II, with more than 1 × 10(18) quantum degrees of freedom. This is the first treatment of photosystem II beyond the single-electron picture of density functional theory. Our calculations support recent modifications to the structure determined by X-ray crystallography. We further identify multiple low-lying energy surfaces associated with the structural distortion seen using X-ray crystallography, highlighting multistate reactivity in the chemistry of the cluster. Direct determination of Mn spin-projections from our wavefunctions suggests that current candidates that have been recently distinguished using parameterized spin models should be reassessed. Through entanglement maps, we reveal rich information contained in the wavefunctions on bonding changes in the cycle. PMID:23881496

  10. Fluorescence Imaging Assisted Photodynamic Therapy Using Photosensitizer-Linked Gold Quantum Clusters.

    PubMed

    Nair, Lakshmi V; Nazeer, Shaiju S; Jayasree, Ramapurath S; Ajayaghosh, Ayyappanpillai

    2015-06-23

    Fluorescence imaging assisted photodynamic therapy (PDT) is a viable two-in-one clinical tool for cancer treatment and follow-up. While the surface plasmon effect of gold nanorods and nanoparticles has been effective for cancer therapy, their emission properties when compared to gold nanoclusters are weak for fluorescence imaging guided PDT. In order to address the above issues, we have synthesized a near-infrared-emitting gold quantum cluster capped with lipoic acid (L-AuC with (Au)18(L)14) based nanoplatform with excellent tumor reduction property by incorporating a tumor-targeting agent (folic acid) and a photosensitizer (protoporphyrin IX), for selective PDT. The synthesized quantum cluster based photosensitizer PFL-AuC showed 80% triplet quantum yield when compared to that of the photosensitizer alone (63%). PFL-AuC having 60 μg (0.136 mM) of protoporphyrin IX was sufficient to kill 50% of the tumor cell population. Effective destruction of tumor cells was evident from the histopathology and fluorescence imaging, which confirm the in vivo PDT efficacy of PFL-AuC. PMID:25970038

  11. Theory of the vortex-clustering transition in a confined two-dimensional quantum fluid

    NASA Astrophysics Data System (ADS)

    Yu, Xiaoquan; Billam, Thomas P.; Nian, Jun; Reeves, Matthew T.; Bradley, Ashton S.

    2016-08-01

    Clustering of like-sign vortices in a planar bounded domain is known to occur at negative temperature, a phenomenon that Onsager demonstrated to be a consequence of bounded phase space. In a confined superfluid, quantized vortices can support such an ordered phase, provided they evolve as an almost isolated subsystem containing sufficient energy. A detailed theoretical understanding of the statistical mechanics of such states thus requires a microcanonical approach. Here we develop an analytical theory of the vortex clustering transition in a neutral system of quantum vortices confined to a two-dimensional disk geometry, within the microcanonical ensemble. The choice of ensemble is essential for identifying the correct thermodynamic limit of the system, enabling a rigorous description of clustering in the language of critical phenomena. As the system energy increases above a critical value, the system develops global order via the emergence of a macroscopic dipole structure from the homogeneous phase of vortices, spontaneously breaking the Z2 symmetry associated with invariance under vortex circulation exchange, and the rotational SO (2 ) symmetry due to the disk geometry. The dipole structure emerges characterized by the continuous growth of the macroscopic dipole moment which serves as a global order parameter, resembling a continuous phase transition. The critical temperature of the transition, and the critical exponent associated with the dipole moment, are obtained exactly within mean-field theory. The clustering transition is shown to be distinct from the final state reached at high energy, known as supercondensation. The dipole moment develops via two macroscopic vortex clusters and the cluster locations are found analytically, both near the clustering transition and in the supercondensation limit. The microcanonical theory shows excellent agreement with Monte Carlo simulations, and signatures of the transition are apparent even for a modest system of 100

  12. "On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer.

    PubMed

    Spura, Thomas; Elgabarty, Hossam; Kühne, Thomas D

    2015-06-14

    We present an accelerated ab initio path-integral molecular dynamics technique, where the interatomic forces are calculated "on-the-fly" by accurate coupled cluster electronic structure calculations. In this way not only dynamic electron correlation, but also the harmonic and anharmonic zero-point energy, as well as tunneling effects are explicitly taken into account. This method thus allows for very precise finite temperature quantum molecular dynamics simulations. The predictive power of this novel approach is illustrated on the example of the protonated water dimer, where the impact of nuclear quantum effects on its structure and the (1)H magnetic shielding tensor are discussed in detail. PMID:25650366

  13. Clustering Methods with Qualitative Data: a Mixed-Methods Approach for Prevention Research with Small Samples.

    PubMed

    Henry, David; Dymnicki, Allison B; Mohatt, Nathaniel; Allen, James; Kelly, James G

    2015-10-01

    Qualitative methods potentially add depth to prevention research but can produce large amounts of complex data even with small samples. Studies conducted with culturally distinct samples often produce voluminous qualitative data but may lack sufficient sample sizes for sophisticated quantitative analysis. Currently lacking in mixed-methods research are methods allowing for more fully integrating qualitative and quantitative analysis techniques. Cluster analysis can be applied to coded qualitative data to clarify the findings of prevention studies by aiding efforts to reveal such things as the motives of participants for their actions and the reasons behind counterintuitive findings. By clustering groups of participants with similar profiles of codes in a quantitative analysis, cluster analysis can serve as a key component in mixed-methods research. This article reports two studies. In the first study, we conduct simulations to test the accuracy of cluster assignment using three different clustering methods with binary data as produced when coding qualitative interviews. Results indicated that hierarchical clustering, K-means clustering, and latent class analysis produced similar levels of accuracy with binary data and that the accuracy of these methods did not decrease with samples as small as 50. Whereas the first study explores the feasibility of using common clustering methods with binary data, the second study provides a "real-world" example using data from a qualitative study of community leadership connected with a drug abuse prevention project. We discuss the implications of this approach for conducting prevention research, especially with small samples and culturally distinct communities. PMID:25946969

  14. Galaxy cluster center detection methods with weak lensing

    NASA Astrophysics Data System (ADS)

    Simet, Melanie

    The precise location of galaxy cluster centers is a persistent problem in weak lensing mass estimates and in interpretations of clusters in a cosmological context. In this work, we test methods of centroid determination from weak lensing data and examine the effects of such self-calibration on the measured masses. Drawing on lensing data from the Sloan Digital Sky Survey Stripe 82, a 275 square degree region of coadded data in the Southern Galactic Cap, together with a catalog of MaxBCG clusters, we show that halo substructure as well as shape noise and stochasticity in galaxy positions limit the precision of such a self-calibration (in the context of Stripe 82, to ˜ 500 h-1 kpc or larger) and bias the mass estimates around these points to a level that is likely unacceptable for the purposes of making cosmological measurements. We also project the usefulness of this technique in future surveys.

  15. Multiple imputation methods for bivariate outcomes in cluster randomised trials.

    PubMed

    DiazOrdaz, K; Kenward, M G; Gomes, M; Grieve, R

    2016-09-10

    Missing observations are common in cluster randomised trials. The problem is exacerbated when modelling bivariate outcomes jointly, as the proportion of complete cases is often considerably smaller than the proportion having either of the outcomes fully observed. Approaches taken to handling such missing data include the following: complete case analysis, single-level multiple imputation that ignores the clustering, multiple imputation with a fixed effect for each cluster and multilevel multiple imputation. We contrasted the alternative approaches to handling missing data in a cost-effectiveness analysis that uses data from a cluster randomised trial to evaluate an exercise intervention for care home residents. We then conducted a simulation study to assess the performance of these approaches on bivariate continuous outcomes, in terms of confidence interval coverage and empirical bias in the estimated treatment effects. Missing-at-random clustered data scenarios were simulated following a full-factorial design. Across all the missing data mechanisms considered, the multiple imputation methods provided estimators with negligible bias, while complete case analysis resulted in biased treatment effect estimates in scenarios where the randomised treatment arm was associated with missingness. Confidence interval coverage was generally in excess of nominal levels (up to 99.8%) following fixed-effects multiple imputation and too low following single-level multiple imputation. Multilevel multiple imputation led to coverage levels of approximately 95% throughout. © 2016 The Authors. Statistics in Medicine Published by John Wiley & Sons Ltd. PMID:26990655

  16. Vortex clustering and universal scaling laws in two-dimensional quantum turbulence

    NASA Astrophysics Data System (ADS)

    Skaugen, Audun; Angheluta, Luiza

    2016-03-01

    We investigate numerically the statistics of quantized vortices in two-dimensional quantum turbulence using the Gross-Pitaevskii equation. We find that a universal -5 /3 scaling law in the turbulent energy spectrum is intimately connected with the vortex statistics, such as number fluctuations and vortex velocity, which is also characterized by a similar scaling behavior. The -5 /3 scaling law appearing in the power spectrum of vortex number fluctuations is consistent with the scenario of passive advection of isolated vortices by a turbulent superfluid velocity generated by like-signed vortex clusters. The velocity probability distribution of clustered vortices is also sensitive to spatial configurations, and exhibits a power-law tail distribution with a -5 /3 exponent.

  17. Method of preparing size-selected metal clusters

    DOEpatents

    Elam, Jeffrey W.; Pellin, Michael J.; Stair, Peter C.

    2010-05-11

    The invention provides a method for depositing catalytic clusters on a surface, the method comprising confining the surface to a controlled atmosphere; contacting the surface with catalyst containing vapor for a first period of time; removing the vapor from the controlled atmosphere; and contacting the surface with a reducing agent for a second period of time so as to produce catalyst-containing nucleation sites.

  18. Entanglement percolation on a quantum internet with scale-free and clustering characters

    SciTech Connect

    Wu Liang; Zhu Shiqun

    2011-11-15

    The applicability of entanglement percolation protocol to real Internet structure is investigated. If the current Internet can be used directly in the quantum regime, the protocol can provide a way to establish long-distance entanglement when the links are pure nonmaximally entangled states. This applicability is primarily due to the combination of scale-free degree distribution and a high level of clustering, both of which are widely observed in many natural and artificial networks including the current Internet. It suggests that the topology of real Internet may play an important role in entanglement establishment.

  19. Quantum Cloning of an Unknown 2-Atom State via Entangled Cluster States

    NASA Astrophysics Data System (ADS)

    Yu, L.-z.; Zhong, F.

    2016-01-01

    This paper presented a scheme for cloning a 2-atom state in the QED cavity with the help of Victor who is the state's preparer. The cloning scheme has two steps. In the first step, the scheme requires probabilistic teleportation of a 2-atom state that is unknown in advance, and uses a 4-atom cluster state as quantum channel. In the second step, perfect copies of the 2-atom entangled state may be realized with the assistance of Victor. The finding is that our scheme has two outstanding advantages: it is not sensitive to the cavity decay, and Bell state is easy to identify.

  20. Quantum Cloning of an Unknown 2-Atom State via Entangled Cluster States

    NASA Astrophysics Data System (ADS)

    Yu, L.-z.; Zhong, F.

    2016-06-01

    This paper presented a scheme for cloning a 2-atom state in the QED cavity with the help of Victor who is the state's preparer. The cloning scheme has two steps. In the first step, the scheme requires probabilistic teleportation of a 2-atom state that is unknown in advance, and uses a 4-atom cluster state as quantum channel. In the second step, perfect copies of the 2-atom entangled state may be realized with the assistance of Victor. The finding is that our scheme has two outstanding advantages: it is not sensitive to the cavity decay, and Bell state is easy to identify.

  1. Entanglement percolation on a quantum internet with scale-free and clustering characters

    NASA Astrophysics Data System (ADS)

    Wu, Liang; Zhu, Shiqun

    2011-11-01

    The applicability of entanglement percolation protocol to real Internet structure is investigated. If the current Internet can be used directly in the quantum regime, the protocol can provide a way to establish long-distance entanglement when the links are pure nonmaximally entangled states. This applicability is primarily due to the combination of scale-free degree distribution and a high level of clustering, both of which are widely observed in many natural and artificial networks including the current Internet. It suggests that the topology of real Internet may play an important role in entanglement establishment.

  2. Bipartite quantum channels using multipartite cluster-type entangled coherent states

    SciTech Connect

    Munhoz, P. P.; Semiao, F. L.; Roversi, J. A.; Vidiella-Barranco, A.

    2010-04-15

    We propose a particular encoding for bipartite entangled states derived from multipartite cluster-type entangled coherent states (CTECSs). We investigate the effects of amplitude damping on the entanglement content of this bipartite state, as well as its usefulness as a quantum channel for teleportation. We find interesting relationships among the amplitude of the coherent states constituting the CTECSs, the number of subsystems forming the logical qubits (redundancy), and the extent to which amplitude damping affects the entanglement of the channel. For instance, in the sense of sudden death of entanglement, given a fixed value of the initial coherent state amplitude, the entanglement life span is shortened if redundancy is increased.

  3. Solution of relativistic quantum optics problems using clusters of graphical processing units

    SciTech Connect

    Gordon, D.F. Hafizi, B.; Helle, M.H.

    2014-06-15

    Numerical solution of relativistic quantum optics problems requires high performance computing due to the rapid oscillations in a relativistic wavefunction. Clusters of graphical processing units are used to accelerate the computation of a time dependent relativistic wavefunction in an arbitrary external potential. The stationary states in a Coulomb potential and uniform magnetic field are determined analytically and numerically, so that they can used as initial conditions in fully time dependent calculations. Relativistic energy levels in extreme magnetic fields are recovered as a means of validation. The relativistic ionization rate is computed for an ion illuminated by a laser field near the usual barrier suppression threshold, and the ionizing wavefunction is displayed.

  4. Dynamic Multiscale Quantum Mechanics/Electromagnetics Simulation Method.

    PubMed

    Meng, Lingyi; Yam, ChiYung; Koo, SiuKong; Chen, Quan; Wong, Ngai; Chen, GuanHua

    2012-04-10

    A newly developed hybrid quantum mechanics and electromagnetics (QM/EM) method [Yam et al. Phys. Chem. Chem. Phys.2011, 13, 14365] is generalized to simulate the real time dynamics. Instead of the electric and magnetic fields, the scalar and vector potentials are used to integrate Maxwell's equations in the time domain. The TDDFT-NEGF-EOM method [Zheng et al. Phys. Rev. B2007, 75, 195127] is employed to simulate the electronic dynamics in the quantum mechanical region. By allowing the penetration of a classical electromagnetic wave into the quantum mechanical region, the electromagnetic wave for the entire simulating region can be determined consistently by solving Maxwell's equations. The transient potential distributions and current density at the interface between quantum mechanical and classical regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. Charge distribution, current density, and potentials at different temporal steps and spatial scales are integrated seamlessly within a unified computational framework. PMID:26596737

  5. Realizing All s o (N )1 Quantum Criticalities in Symmetry Protected Cluster Models

    NASA Astrophysics Data System (ADS)

    Lahtinen, Ville; Ardonne, Eddy

    2015-12-01

    We show that all s o (N )1 universality class quantum criticalities emerge when one-dimensional generalized cluster models are perturbed with Ising or Zeeman terms. Each critical point is described by a low-energy theory of N linearly dispersing fermions, whose spectrum we show to precisely match the prediction by s o (N )1 conformal field theory. Furthermore, by an explicit construction we show that all the cluster models are dual to nonlocally coupled transverse field Ising chains, with the universality of the s o (N )1 criticality manifesting itself as N of these chains becoming critical. This duality also reveals that the symmetry protection of cluster models arises from the underlying Ising symmetries and it enables the identification of local representations for the primary fields of the s o (N )1 conformal field theories. For the simplest and experimentally most realistic case that corresponds to the original one-dimensional cluster model with local three-spin interactions, our results show that the s u (2 )2≃s o (3 )1 Wess-Zumino-Witten model can emerge in a local, translationally invariant, and Jordan-Wigner solvable spin-1 /2 model.

  6. Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics

    NASA Astrophysics Data System (ADS)

    Sharma, Sandeep; Sivalingam, Kantharuban; Neese, Frank; Chan, Garnet Kin-Lic

    2014-10-01

    Iron-sulfur clusters are a universal biological motif. They carry out electron transfer, redox chemistry and even oxygen sensing, in diverse processes including nitrogen fixation, respiration and photosynthesis. Their low-lying electronic states are key to their remarkable reactivity, but they cannot be directly observed. Here, we present the first ever quantum calculation of the electronic levels of [2Fe-2S] and [4Fe-4S] clusters free from any model assumptions. Our results highlight the limitations of long-standing models of their electronic structure. In particular, we demonstrate that the widely used Heisenberg double exchange model underestimates the number of states by one to two orders of magnitude, which can conclusively be traced to the absence of Fe dd excitations, thought to be important in these clusters. Furthermore, the electronic energy levels of even the same spin are dense on the scale of vibrational fluctuations and this provides a natural explanation for the ubiquity of these clusters in catalysis in nature.

  7. Electron density of states of Fe-based superconductors: Quantum trajectory Monte Carlo method

    NASA Astrophysics Data System (ADS)

    Kashurnikov, V. A.; Krasavin, A. V.; Zhumagulov, Ya. V.

    2016-03-01

    The spectral and total electron densities of states in two-dimensional FeAs clusters, which simulate iron-based superconductors, have been calculated using the generalized quantum Monte Carlo algorithm within the full two-orbital model. Spectra have been reconstructed by solving the integral equation relating the Matsubara Green's function and spectral density by the method combining the gradient descent and Monte Carlo algorithms. The calculations have been performed for clusters with dimensions up to 10 × 10 FeAs cells. The profiles of the Fermi surface for the entire Brillouin zone have been presented in the quasiparticle approximation. Data for the total density of states near the Fermi level have been obtained. The effect of the interaction parameter, size of the cluster, and temperature on the spectrum of excitations has been studied.

  8. A method of extracting operating parameters of a quantum circuit

    NASA Astrophysics Data System (ADS)

    Sete, Eyob A.; Block, Maxwell; Scheer, Michael; Zanoci, Cris; Vahidpour, Mehrnoosh; Thompson, Dane; Rigetti, Chad

    Rigorous simulation-driven design methods are an essential component of traditional integrated circuit design. We adapt these techniques to the design and development of superconducting quantum integrated circuits by combining classical finite element analysis in the microwave domain with Brune circuit synthesis by Solgun [PhD thesis 2014] and BKD Hamiltonian analysis by Burkard et al. [Phys. Rev. B 69, 064503 (2004)]. Using the Hamiltonian of the quantum circuit, constructed using the synthesized equivalent linear circuit and the nonlinear Josephson junctions' contributions, we extract operating parameters of the quantum circuit such as resonance coupling strength, dispersive shift, qubit anharmonicitiy, and decoherence rates for single-and multi-port quantum circuits. This approach has been experimentally validated and allows the closed-loop iterative simulation-driven development of quantum information processing devices.

  9. Unbiased methods for removing systematics from galaxy clustering measurements

    NASA Astrophysics Data System (ADS)

    Elsner, Franz; Leistedt, Boris; Peiris, Hiranya V.

    2016-02-01

    Measuring the angular clustering of galaxies as a function of redshift is a powerful method for extracting information from the three-dimensional galaxy distribution. The precision of such measurements will dramatically increase with ongoing and future wide-field galaxy surveys. However, these are also increasingly sensitive to observational and astrophysical contaminants. Here, we study the statistical properties of three methods proposed for controlling such systematics - template subtraction, basic mode projection, and extended mode projection - all of which make use of externally supplied template maps, designed to characterize and capture the spatial variations of potential systematic effects. Based on a detailed mathematical analysis, and in agreement with simulations, we find that the template subtraction method in its original formulation returns biased estimates of the galaxy angular clustering. We derive closed-form expressions that should be used to correct results for this shortcoming. Turning to the basic mode projection algorithm, we prove it to be free of any bias, whereas we conclude that results computed with extended mode projection are biased. Within a simplified setup, we derive analytical expressions for the bias and discuss the options for correcting it in more realistic configurations. Common to all three methods is an increased estimator variance induced by the cleaning process, albeit at different levels. These results enable unbiased high-precision clustering measurements in the presence of spatially varying systematics, an essential step towards realizing the full potential of current and planned galaxy surveys.

  10. Hybrid QTAIM and electrostatic potential-based quantum topology phase diagrams for water clusters.

    PubMed

    Kumar, Anmol; Gadre, Shridhar R; Chenxia, Xiao; Tianlv, Xu; Kirk, Steven Robert; Jenkins, Samantha

    2015-06-21

    The topological diversity of sets of isomers of water clusters (W = H2O)n, 7 ≤ n ≤ 10, is analyzed employing the scalar fields of total electronic charge density ρ(r) and the molecular electrostatic potential (MESP). The features uncovered by the MESP are shown to be complementary to those revealed by the theory of atoms in molecules (QTAIM) analysis. The MESP is known to exhibit the electron localizations such as lone pairs that are central to water cluster behavior. Therefore, a 'hybrid' QTAIM and MESP quantum topology phase diagram (QTPD) for Wn, 7 ≤ n ≤ 10, is introduced in addition to the QTPD. The 'spanning' QTPD with upper and lower bounds is constructed from the solutions of the Poincaré-Hopf relation involving the non-degenerate critical points. The changing subtle balance between the planar and three dimensional character of the growing water clusters Wn, 4 ≤ n ≤ 10, is revealed. Characterization of the structure of the QTPDs, possible with new tools, demonstrated the migration of the position of the global minimum on the spanning QTPD from the lower bound to upper bound as the Wn, 4 ≤ n ≤ 10, cluster grows in size. Differences in the structure of the QTPD are found between the clusters containing even versus odd monomers for Wn, n = 7-10. The energetic stability of the clusters which possess even number of monomers viz. n = 8, 10 is higher than that of the n = 7, 9 clusters due to relatively higher numbers of hydrogen-bond BCPs in the n = 8, 10 clusters, in agreement with energetic results reported in the literature. A 'hybrid' QTPD is created from a new chemical relation bHB + l ≥ 2n for Wn that relates the number of hydrogen-bond bond critical points (bHB) with the number of oxygen lone pairs exclusively specified by the negative valued MESP (3,+3) critical points (l). The topologies of the subset bHB + l = 2n for Wn, point the way to the discovery of unknown 'missing' lower energy isomers. A discussion of the relative merits and

  11. Collocation method for fractional quantum mechanics

    SciTech Connect

    Amore, Paolo; Hofmann, Christoph P.; Saenz, Ricardo A.; Fernandez, Francisco M.

    2010-12-15

    We show that it is possible to obtain numerical solutions to quantum mechanical problems involving a fractional Laplacian, using a collocation approach based on little sinc functions, which discretizes the Schroedinger equation on a uniform grid. The different boundary conditions are naturally implemented using sets of functions with the appropriate behavior. Good convergence properties are observed. A comparison with results based on a Wentzel-Kramers-Brillouin analysis is performed.

  12. Exploring Function Prediction in Protein Interaction Networks via Clustering Methods

    PubMed Central

    Trivodaliev, Kire; Bogojeska, Aleksandra; Kocarev, Ljupco

    2014-01-01

    Complex networks have recently become the focus of research in many fields. Their structure reveals crucial information for the nodes, how they connect and share information. In our work we analyze protein interaction networks as complex networks for their functional modular structure and later use that information in the functional annotation of proteins within the network. We propose several graph representations for the protein interaction network, each having different level of complexity and inclusion of the annotation information within the graph. We aim to explore what the benefits and the drawbacks of these proposed graphs are, when they are used in the function prediction process via clustering methods. For making this cluster based prediction, we adopt well established approaches for cluster detection in complex networks using most recent representative algorithms that have been proven as efficient in the task at hand. The experiments are performed using a purified and reliable Saccharomyces cerevisiae protein interaction network, which is then used to generate the different graph representations. Each of the graph representations is later analysed in combination with each of the clustering algorithms, which have been possibly modified and implemented to fit the specific graph. We evaluate results in regards of biological validity and function prediction performance. Our results indicate that the novel ways of presenting the complex graph improve the prediction process, although the computational complexity should be taken into account when deciding on a particular approach. PMID:24972109

  13. Fast synthesize ZnO quantum dots via ultrasonic method.

    PubMed

    Yang, Weimin; Zhang, Bing; Ding, Nan; Ding, Wenhao; Wang, Lixi; Yu, Mingxun; Zhang, Qitu

    2016-05-01

    Green emission ZnO quantum dots were synthesized by an ultrasonic sol-gel method. The ZnO quantum dots were synthesized in various ultrasonic temperature and time. Photoluminescence properties of these ZnO quantum dots were measured. Time-resolved photoluminescence decay spectra were also taken to discover the change of defects amount during the reaction. Both ultrasonic temperature and time could affect the type and amount of defects in ZnO quantum dots. Total defects of ZnO quantum dots decreased with the increasing of ultrasonic temperature and time. The dangling bonds defects disappeared faster than the optical defects. Types of optical defects first changed from oxygen interstitial defects to oxygen vacancy and zinc interstitial defects. Then transformed back to oxygen interstitial defects again. The sizes of ZnO quantum dots would be controlled by both ultrasonic temperature and time as well. That is, with the increasing of ultrasonic temperature and time, the sizes of ZnO quantum dots first decreased then increased. Moreover, concentrated raw materials solution brought larger sizes and more optical defects of ZnO quantum dots. PMID:26611814

  14. Exciton photoluminescence and energy in a percolation cluster of ZnSe quantum dots as a fractal object

    SciTech Connect

    Bondar, N. V. Brodyn, M. S.

    2012-05-15

    The results of studies of samples containing ZnSe quantum dots with a density corresponding to or considerably higher than the exciton percolation threshold, at which quantum dots form conglomerates, are reported. Excitonic emission from a percolation cluster of bound quantum dots as a fractal object is observed for the first time. Analysis of the structure of the photoluminescence spectra shows that the spectra are determined by the contribution of exciton states that belong to different structural elements of the percolation cluster, specifically, to the skeleton (backbone), dangling (dead) ends, and internal hollow spaces. A qualitative model is proposed to interpret the dependence of the exciton energy in these structural elements on the concentration of quantum dots in the material.

  15. Self-organized formation of quantum dots of a material on a substrate

    DOEpatents

    Zhang, Zhenyu; Wendelken, John F.; Chang, Ming-Che; Pai, Woei Wu

    2001-01-01

    Systems and methods are described for fabricating arrays of quantum dots. A method for making a quantum dot device, includes: forming clusters of atoms on a substrate; and charging the clusters of atoms such that the clusters of atoms repel one another. The systems and methods provide advantages because the quantum dots can be ordered with regard to spacing and/or size.

  16. Solid oxide fuel cell anode image segmentation based on a novel quantum-inspired fuzzy clustering

    NASA Astrophysics Data System (ADS)

    Fu, Xiaowei; Xiang, Yuhan; Chen, Li; Xu, Xin; Li, Xi

    2015-12-01

    High quality microstructure modeling can optimize the design of fuel cells. For three-phase accurate identification of Solid Oxide Fuel Cell (SOFC) microstructure, this paper proposes a novel image segmentation method on YSZ/Ni anode Optical Microscopic (OM) images. According to Quantum Signal Processing (QSP), the proposed approach exploits a quantum-inspired adaptive fuzziness factor to adaptively estimate the energy function in the fuzzy system based on Markov Random Filed (MRF). Before defuzzification, a quantum-inspired probability distribution based on distance and gray correction is proposed, which can adaptively adjust the inaccurate probability estimation of uncertain points caused by noises and edge points. In this study, the proposed method improves accuracy and effectiveness of three-phase identification on the micro-investigation. It provides firm foundation to investigate the microstructural evolution and its related properties.

  17. Investigation of quantum confinement behavior of zinc sulphide quantum dots synthesized via various chemical methods

    SciTech Connect

    Jose, Meera Sakthivel, T. Chandran, Hrisheekesh T. Nivea, R. Gunasekaran, V.

    2014-10-15

    In this work, undoped and Ag-doped ZnS quantum dots were synthesized using various chemical methods. The products were characterized using X-ray diffraction (XRD), UV-visible spectroscopy and Photoluminescence spectroscopy. Our results revealed that the size of the as-prepared samples range from 1–6 nm in diameter and have a cubic zinc-blende structure. Also, we observed the emission of different wavelength of light from different sized quantum dots of the same material due to quantum confinement effect. The results will be presented in detail and ZnS can be a potential candidate for optical device development and applications.

  18. First-principles, quantum-mechanical simulations of electron solvation by a water cluster

    PubMed Central

    Herbert, John M.; Head-Gordon, Martin

    2006-01-01

    Despite numerous experiments and static electronic structure calculations, the nature of hydrated-electron clusters, (H2O)n−, remains poorly understood. Here, we introduce a hybrid ab initio molecular dynamics scheme, balancing accuracy against feasibility, to simulate vibrational and photoelectron spectra of (H2O)n−, treating all electrons quantum-mechanically. This methodology provides a computational tool for understanding the spectra of weakly bound and supramolecular anions and for elucidating the fingerprint of dynamics in these spectra. Simulations of (H2O)4− provide quantitative agreement with experimental spectra and furnish direct evidence of the nonequilibrium nature of the cluster ensemble that is probed experimentally. The simulations also provide an estimate of the cluster temperature (T ≈ 150–200 K) that is not available from experiment alone. The “double acceptor” electron-binding motif is found to be highly stable with respect to thermal fluctuations, even at T = 300 K, whereas the extra electron stabilizes what would otherwise be unfavorable water configurations. PMID:16973747

  19. Stepwise Assembly and Characterization of DNA Linked Two-Color Quantum Dot Clusters.

    PubMed

    Coopersmith, Kaitlin; Han, Hyunjoo; Maye, Mathew M

    2015-07-14

    The DNA-mediated self-assembly of multicolor quantum dot (QD) clusters via a stepwise approach is described. The CdSe/ZnS QDs were synthesized and functionalized with an amphiphilic copolymer, followed by ssDNA conjugation. At each functionalization step, the QDs were purified via gradient ultracentrifugation, which was found to remove excess polymer and QD aggregates, allowing for improved conjugation yields and assembly reactivity. The QDs were then assembled and disassembled in a stepwise manner at a ssDNA functionalized magnetic colloid, which provided a convenient way to remove unreacted QDs and ssDNA impurities. After assembly/disassembly, the clusters' optical characteristics were studied by fluorescence spectroscopy and the assembly morphology and stoichiometry was imaged via electron microscopy. The results indicate that a significant amount of QD-to-QD energy transfer occurred in the clusters, which was studied as a function of increasing acceptor-to-donor ratios, resulting in increased QD acceptor emission intensities compared to controls. PMID:26086169

  20. An empirical demonstration of the problem of cluster dissimilarity from different clustering methods in a single sample.

    PubMed

    Saltstone, R; Fraboni, M

    1990-11-01

    This study utilized the four most commonly employed clustering techniques (CLINK, SLINK, UPGMA, and Ward's) to illustrate the dissimilarity of cluster group membership (based upon short-form MMPI scale scores and a measure of alcohol dependency) between partitions in a sample of 113 impaired driving offenders. Results, examined with the Rand index of cluster comparison, demonstrated that cluster group membership can be so different between alternative clustering methods as to equal chance assignment. Cautions are given with regard to the use of cluster analysis for other than exploratory work. In particular, psychologists are cautioned against attempting to use cluster analysis based upon personality inventory scores (which can never be wholly reliable or discrete) for patient classification. PMID:2286695

  1. Magnetic fluctuations and dynamics in the vicinity of quantum spin liquids: Cluster dynamical mean-field study of the Kitaev model

    NASA Astrophysics Data System (ADS)

    Yoshitake, Junki; Nasu, Joji; Motome, Yukitoshi

    The quantum spin liquid, which does not show any long-range ordering down to the lowest temperature, has attracted broad interest as a new quantum state of matter. Since the ground state of the Kitaev model was shown to be a quantum spin liquid in two dimensions, there has been an explosion in both theoretical and experimental studies. Nevertheless, dynamical properties at finite temperatures remain a challenge, despite the relevance to analysis of recent experiments for Ir and Ru compounds. In this contribution, we address this problem by using the cluster dynamical mean-field approximation, which we newly develop on the basis of the Majorana fermion representation. Using the continuous-time quantum Monte Carlo method for the impurity solver, we calculate the magnetic susceptibility, dynamical spin structure factor, and relaxation time in the nuclear magnetic resonance. We find that these quantities show peculiar temperature dependences in the paramagnetic state when approaching the quantum spin liquid by decreasing temperature, which reflects the fractionalization of quantum spins. We will discuss the results while changing the anisotropy and sign (ferro/antiferro) of the exchange interactions, in comparison with experiments.

  2. Method to efficiently simulate the thermodynamic properties of the Fermi-Hubbard model on a quantum computer

    NASA Astrophysics Data System (ADS)

    Dallaire-Demers, Pierre-Luc; Wilhelm, Frank K.

    2016-03-01

    Many phenomena of strongly correlated materials are encapsulated in the Fermi-Hubbard model whose thermodynamic properties can be computed from its grand-canonical potential. In general, there is no closed-form expression of the grand-canonical potential for lattices of more than one spatial dimension, but solutions can be numerically approximated using cluster methods. To model long-range effects such as order parameters, a powerful method to compute the cluster's Green's function consists of finding its self-energy through a variational principle. This allows the possibility of studying various phase transitions at finite temperature in the Fermi-Hubbard model. However, a classical cluster solver quickly hits an exponential wall in the memory (or computation time) required to store the computation variables. Here it is shown theoretically that the cluster solver can be mapped to a subroutine on a quantum computer whose quantum memory usage scales linearly with the number of orbitals in the simulated cluster and the number of measurements scales quadratically. A quantum computer with a few tens of qubits could therefore simulate the thermodynamic properties of complex fermionic lattices inaccessible to classical supercomputers.

  3. Super pixel density based clustering automatic image classification method

    NASA Astrophysics Data System (ADS)

    Xu, Mingxing; Zhang, Chuan; Zhang, Tianxu

    2015-12-01

    The image classification is an important means of image segmentation and data mining, how to achieve rapid automated image classification has been the focus of research. In this paper, based on the super pixel density of cluster centers algorithm for automatic image classification and identify outlier. The use of the image pixel location coordinates and gray value computing density and distance, to achieve automatic image classification and outlier extraction. Due to the increased pixel dramatically increase the computational complexity, consider the method of ultra-pixel image preprocessing, divided into a small number of super-pixel sub-blocks after the density and distance calculations, while the design of a normalized density and distance discrimination law, to achieve automatic classification and clustering center selection, whereby the image automatically classify and identify outlier. After a lot of experiments, our method does not require human intervention, can automatically categorize images computing speed than the density clustering algorithm, the image can be effectively automated classification and outlier extraction.

  4. Adapted G-mode Clustering Method applied to Asteroid Taxonomy

    NASA Astrophysics Data System (ADS)

    Hasselmann, Pedro H.; Carvano, Jorge M.; Lazzaro, D.

    2013-11-01

    The original G-mode was a clustering method developed by A. I. Gavrishin in the late 60's for geochemical classification of rocks, but was also applied to asteroid photometry, cosmic rays, lunar sample and planetary science spectroscopy data. In this work, we used an adapted version to classify the asteroid photometry from SDSS Moving Objects Catalog. The method works by identifying normal distributions in a multidimensional space of variables. The identification starts by locating a set of points with smallest mutual distance in the sample, which is a problem when data is not planar. Here we present a modified version of the G-mode algorithm, which was previously written in FORTRAN 77, in Python 2.7 and using NumPy, SciPy and Matplotlib packages. The NumPy was used for array and matrix manipulation and Matplotlib for plot control. The Scipy had a import role in speeding up G-mode, Scipy.spatial.distance.mahalanobis was chosen as distance estimator and Numpy.histogramdd was applied to find the initial seeds from which clusters are going to evolve. Scipy was also used to quickly produce dendrograms showing the distances among clusters. Finally, results for Asteroids Taxonomy and tests for different sample sizes and implementations are presented.

  5. Scattering of universal fermionic clusters in the resonating group method

    NASA Astrophysics Data System (ADS)

    Naidon, Pascal; Endo, Shimpei; García-García, Antonio M.

    2016-02-01

    Mixtures of polarized fermions of two different masses can form weakly bound clusters, such as dimers and trimers, that are universally described by the scattering length between the heavy and light fermions. We use the resonating group method to investigate the low-energy scattering processes involving dimers or trimers. The method reproduces approximately the known particle–dimer and dimer–dimer scattering lengths. We use it to estimate the trimer–trimer scattering length, which is presently unknown, and find it to be positive.

  6. Time-dependent coupled-cluster method for atomic nuclei

    SciTech Connect

    Pigg, David A; Hagen, Gaute; Nam, Hai Ah; Papenbrock, Thomas F

    2012-01-01

    We study time-dependent coupled-cluster theory in the framework of nuclear physics. Based on Kvaal's bi-variational formulation of this method [S. Kvaal, arXiv:1201.5548], we explicitly demonstrate that observables that commute with the Hamiltonian are conserved under time evolution. We explore the role of the energy and of the similarity-transformed Hamiltonian under real and imaginary time evolution and relate the latter to similarity renormalization group transformations. Proof-of-principle computations of He-4 and O-16 in small model spaces, and computations of the Lipkin model illustrate the capabilities of the method

  7. Scalability of a Low-Cost Multi-Teraflop Linux Cluster for High-End Classical Atomistic and Quantum Mechanical Simulations

    NASA Technical Reports Server (NTRS)

    Kikuchi, Hideaki; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya; Shimojo, Fuyuki; Saini, Subhash

    2003-01-01

    Scalability of a low-cost, Intel Xeon-based, multi-Teraflop Linux cluster is tested for two high-end scientific applications: Classical atomistic simulation based on the molecular dynamics method and quantum mechanical calculation based on the density functional theory. These scalable parallel applications use space-time multiresolution algorithms and feature computational-space decomposition, wavelet-based adaptive load balancing, and spacefilling-curve-based data compression for scalable I/O. Comparative performance tests are performed on a 1,024-processor Linux cluster and a conventional higher-end parallel supercomputer, 1,184-processor IBM SP4. The results show that the performance of the Linux cluster is comparable to that of the SP4. We also study various effects, such as the sharing of memory and L2 cache among processors, on the performance.

  8. Analytic properties of two-photon scattering matrix in integrated quantum systems determined by the cluster decomposition principle.

    PubMed

    Xu, Shanshan; Rephaeli, Eden; Fan, Shanhui

    2013-11-27

    We consider a general class of integrated quantum systems where photon-photon interaction occurs in a quantum device that is localized in space. Using techniques that are closely related to cluster decomposition principles in quantum field theory, we provide a general constraint on the analytic properties of a two-photon S matrix in this class of systems. We also show that the photon-photon interaction in these systems inevitably leads to frequency mixing and entanglement and that frequencies of the single photons cannot be preserved in these systems. PMID:24329447

  9. A scanning method for detecting clustering pattern of both attribute and structure in social networks

    NASA Astrophysics Data System (ADS)

    Wang, Tai-Chi; Phoa, Frederick Kin Hing

    2016-03-01

    Community/cluster is one of the most important features in social networks. Many cluster detection methods were proposed to identify such an important pattern, but few were able to identify the statistical significance of the clusters by considering the likelihood of network structure and its attributes. Based on the definition of clustering, we propose a scanning method, originated from analyzing spatial data, for identifying clusters in social networks. Since the properties of network data are more complicated than those of spatial data, we verify our method's feasibility via simulation studies. The results show that the detection powers are affected by cluster sizes and connection probabilities. According to our simulation results, the detection accuracy of structure clusters and both structure and attribute clusters detected by our proposed method is better than that of other methods in most of our simulation cases. In addition, we apply our proposed method to some empirical data to identify statistically significant clusters.

  10. Method for adding nodes to a quantum key distribution system

    DOEpatents

    Grice, Warren P

    2015-02-24

    An improved quantum key distribution (QKD) system and method are provided. The system and method introduce new clients at intermediate points along a quantum channel, where any two clients can establish a secret key without the need for a secret meeting between the clients. The new clients perform operations on photons as they pass through nodes in the quantum channel, and participate in a non-secret protocol that is amended to include the new clients. The system and method significantly increase the number of clients that can be supported by a conventional QKD system, with only a modest increase in cost. The system and method are compatible with a variety of QKD schemes, including polarization, time-bin, continuous variable and entanglement QKD.

  11. Numerical matrix method for quantum periodic potentials

    NASA Astrophysics Data System (ADS)

    Le Vot, Felipe; Meléndez, Juan J.; Yuste, Santos B.

    2016-06-01

    A numerical matrix methodology is applied to quantum problems with periodic potentials. The procedure consists essentially in replacing the true potential by an alternative one, restricted by an infinite square well, and in expressing the wave functions as finite superpositions of eigenfunctions of the infinite well. A matrix eigenvalue equation then yields the energy levels of the periodic potential within an acceptable accuracy. The methodology has been successfully used to deal with problems based on the well-known Kronig-Penney (KP) model. Besides the original model, these problems are a dimerized KP solid, a KP solid containing a surface, and a KP solid under an external field. A short list of additional problems that can be solved with this procedure is presented.

  12. Quantum methods for clock synchronization: Beating the standard quantum limit without entanglement

    SciTech Connect

    Burgh, Mark de; Bartlett, Stephen D.

    2005-10-15

    We introduce methods for clock synchronization that make use of the adiabatic exchange of nondegenerate two-level quantum systems: ticking qubits. Schemes involving the exchange of N independent qubits with frequency {omega} give a synchronization accuracy that scales as ({omega}{radical}(N)){sup -1}--i.e., as the standard quantum limit. We introduce a protocol that makes use of N{sub c} coherent exchanges of a single qubit at frequency {omega}, leading to an accuracy that scales as ({omega}N{sub c}){sup -1} ln N{sub c}. This protocol beats the standard quantum limit without the use of entanglement, and we argue that this scaling is the fundamental limit for clock synchronization allowed by quantum mechanics. We analyze the performance of these protocols when used with a lossy channel.0.

  13. A general method for selecting quantum channel for bidirectional controlled state teleportation and other schemes of controlled quantum communication

    NASA Astrophysics Data System (ADS)

    Thapliyal, Kishore; Verma, Amit; Pathak, Anirban

    2015-12-01

    Recently, a large number of protocols for bidirectional controlled state teleportation (BCST) have been proposed using n-qubit entangled states (nin {5,6,7}) as quantum channel. Here, we propose a general method of selecting multiqubit (n>4) quantum channels suitable for BCST and show that all the channels used in the existing protocols of BCST can be obtained using the proposed method. Further, it is shown that the quantum channels used in the existing protocols of BCST form only a negligibly small subset of the set of all the quantum channels that can be constructed using the proposed method to implement BCST. It is also noted that all these quantum channels are also suitable for controlled bidirectional remote state preparation. Following the same logic, methods for selecting quantum channels for other controlled quantum communication tasks, such as controlled bidirectional joint remote state preparation and controlled quantum dialogue, are also provided.

  14. Exploitation of semantic methods to cluster pharmacovigilance terms.

    PubMed

    Dupuch, Marie; Dupuch, Laëtitia; Hamon, Thierry; Grabar, Natalia

    2014-01-01

    Pharmacovigilance is the activity related to the collection, analysis and prevention of adverse drug reactions (ADRs) induced by drugs. This activity is usually performed within dedicated databases (national, European, international...), in which the ADRs declared for patients are usually coded with a specific controlled terminology MedDRA (Medical Dictionary for Drug Regulatory Activities). Traditionally, the detection of adverse drug reactions is performed with data mining algorithms, while more recently the groupings of close ADR terms are also being exploited. The Standardized MedDRA Queries (SMQs) have become a standard in pharmacovigilance. They are created manually by international boards of experts with the objective to group together the MedDRA terms related to a given safety topic. Within the MedDRA version 13, 84 SMQs exist, although several important safety topics are not yet covered. The objective of our work is to propose an automatic method for assisting the creation of SMQs using the clustering of semantically close MedDRA terms. The experimented method relies on semantic approaches: semantic distance and similarity algorithms, terminology structuring methods and term clustering. The obtained results indicate that the proposed unsupervised methods appear to be complementary for this task, they can generate subsets of the existing SMQs and make this process systematic and less time consuming. PMID:24739596

  15. MHCcluster, a method for functional clustering of MHC molecules.

    PubMed

    Thomsen, Martin; Lundegaard, Claus; Buus, Søren; Lund, Ole; Nielsen, Morten

    2013-09-01

    The identification of peptides binding to major histocompatibility complexes (MHC) is a critical step in the understanding of T cell immune responses. The human MHC genomic region (HLA) is extremely polymorphic comprising several thousand alleles, many encoding a distinct molecule. The potentially unique specificities remain experimentally uncharacterized for the vast majority of HLA molecules. Likewise, for nonhuman species, only a minor fraction of the known MHC molecules have been characterized. Here, we describe a tool, MHCcluster, to functionally cluster MHC molecules based on their predicted binding specificity. The method has a flexible web interface that allows the user to include any MHC of interest in the analysis. The output consists of a static heat map and graphical tree-based visualizations of the functional relationship between MHC variants and a dynamic TreeViewer interface where both the functional relationship and the individual binding specificities of MHC molecules are visualized. We demonstrate that conventional sequence-based clustering will fail to identify the functional relationship between molecules, when applied to MHC system, and only through the use of the predicted binding specificity can a correct clustering be found. Clustering of prevalent HLA-A and HLA-B alleles using MHCcluster confirms the presence of 12 major specificity groups (supertypes) some however with highly divergent specificities. Importantly, some HLA molecules are shown not to fit any supertype classification. Also, we use MHCcluster to show that chimpanzee MHC class I molecules have a reduced functional diversity compared to that of HLA class I molecules. MHCcluster is available at www.cbs.dtu.dk/services/MHCcluster-2.0. PMID:23775223

  16. A Method of Clustering Persons' Profiles for Counseling

    ERIC Educational Resources Information Center

    Keat, Donald B., II; Hackman, Roy B.

    1972-01-01

    Individuals were grouped into person clusters on the basis of the similarity of their inventory profiles. In any particular profile cluster, homogeneous groups (by curriculum areas) of individuals tend to group into attraction patterns (presence in profile cluster) and avoidance patterns (absence from profile cluster). (Author)

  17. Quantum-chemical modeling of energy parameters and vibrational spectra of chain and cyclic clusters of monohydric alcohols

    NASA Astrophysics Data System (ADS)

    Golub, P.; Doroshenko, I.; Pogorelov, V.

    2014-05-01

    The specific peculiarities of alcohols such as heightened viscosity, boiling temperature and surface tension can be explained by the capability of their molecules to form relatively stable associates named clusters due to hydrogen bonding. In present work the stability of different chain-like and cyclic clusters of methanol, ethanol, 1-propanol, 1-butanol, 1-pentanol and 1-hexanol was investigated by means of quantum-chemical simulation and particular by recently developed DFT exchange-correlation functional M06-2X. The relative stability of the cluster structure was evaluated by the total energy per molecule at low temperatures (where all alcohols exist in solid state) and by the changing of the free Gibbs energy upon cluster formation at the room temperature. For the verification of revealed results the conformity of calculated IR spectra of the most stable cluster structures with the experimental IR spectra at different temperatures was analyzed.

  18. A method to efficiently simulate the thermodynamic properties of the Fermi-Hubbard model on a quantum computer

    NASA Astrophysics Data System (ADS)

    Dallaire-Demers, Pierre-Luc; Wilhelm-Mauch, Frank

    Many phenomena of strongly correlated materials are encapsulated in the Fermi-Hubbard model whose thermodynamic properties can be computed from its grand canonical potential. In general, there is no closed form expression of the grand canonical potential for lattices of more than one spatial dimension, but solutions can be approximated with cluster perturbation theory. To model long-range effects such as order parameters, a powerful method to compute the cluster's Green's function consists in finding its self-energy through a variational principle. This opens the possibility of studying various phase transitions at finite temperature in the Fermi-Hubbard model. However, a classical cluster solver quickly hits an exponential wall in the memory (or computation time) required to store the computation variables. Here it is shown theoretically that that the cluster solver can be mapped to a subroutine on a quantum computer whose quantum memory scales as the number of orbitals in the simulated cluster. A quantum computer with a few tens of qubits could therefore simulate the thermodynamic properties of complex fermionic lattices inaccessible to classical supercomputers.

  19. Quantum chemical calculation of the equilibrium structures of small metal atom clusters

    NASA Technical Reports Server (NTRS)

    Kahn, L. R.

    1981-01-01

    The application of ab initio quantum mechanical approaches in the study of metal atom clusters requires simplifying techniques that do not compromise the reliability of the calculations. Various aspects of the implementation of the effective core potential (ECP) technique for the removal of the metal atom core electrons from the calculation were examined. The ECP molecular integral formulae were modified to bring out the shell characteristics as a first step towards fulfilling the increasing need to speed up the computation of the ECP integrals. Work on the relationships among the derivatives of the molecular integrals that extends some of the techniques pioneered by Komornicki for the calculation of the gradients of the electronic energy was completed and a formulation of the ECP approach that quite naturally unifies the various state-of-the-art "shape- and Hamiltonian-consistent" techniques was discovered.

  20. Bond additivity corrections for quantum chemistry methods

    SciTech Connect

    Melius, C.F.; Allendorf, M.D.

    2000-03-23

    New bond additivity correction (BAC) methods have been developed for the G2 method, BAC-G2, as well as for a hybrid density functional theory (DFT) Moller-Plesset (MP)2 method, BAC-hybrid. These BAC methods use a new form of BAC corrections, involving atomic, molecular, and bond-wise additive terms. These terms enable one to treat positive and negative ions as well as neutrals. The BAC-G2 method reduces errors in the G2 method due to nearest-neighbor bonds. The parameters within the BAC-G2 method only depend on atom types. Thus the BAC-G2 method can be used to determine the parameters needed by BAC methods involving lower levels of theory, such as BAC-hybrid and BAC-MP4. The BAC-hybrid method is expected to scale well for large molecules. The BAC-hybrid method uses the differences between the DFT and MP2 predictions as an indication of the method's accuracy, whereas the BAC-G2 method uses its internal methods (G1 and G2MP2) to accomplish this. A statistical analysis of the error in each of the methods is presented on the basis of calculations performed for large sets (more than 120) of molecules.

  1. Structural exploration and properties of (H2O)4+ cluster via ab initio in combination with particle swarm optimization method

    NASA Astrophysics Data System (ADS)

    Lv, Zhen-Long; Cheng, Yan; Chen, Xiang-Rong; Cai, Ling-Cang

    2015-05-01

    As a microscopic model to study ionized water, cationic water clusters are hot research subjects in these days, which also has many unique properties compared with their neutral counterparts. Here, the isomers of (H2O)4+ cluster were searched by using particle swarm optimization method with the help of quantum chemical calculations. Eighteen stable candidates were obtained after optimization performed at the MP2/aug-cc-pVDZ level. Their relative Gibbs free energies below 350 K, the infrared spectra of the five lowest energy isomers and the electronic characteristics of the representative isomers were investigated. For these isomers, the effect of the zero point vibrational energies, the relationship between the schemes of the isomers and their energies, and the constituents of the most important orbitals were studied, which provide us with much information for further studying this kind of clusters.

  2. A Multiple-Methods Approach to the Investigation of WAIS-R Constructs Employing Cluster Analysis.

    ERIC Educational Resources Information Center

    Fraboni, Maryann; And Others

    1989-01-01

    Seven hierarchical clustering methods were applied to the Wechsler Adult Intelligence Scale-Revised (WAIS-R) scores of 121 medical rehabilitation clients to investigate the possibility of method-dependent results and determine the stability of the clusters. This multiple-methods cluster analysis suggests that the underlying constructs of the…

  3. A fast variational Gaussian wavepacket method: size-induced structural transitions in large neon clusters.

    PubMed

    Georgescu, Ionuţ; Mandelshtam, Vladimir A

    2011-10-21

    The variational Gaussian wavepacket (VGW) approximation provides an alternative to path integral Monte Carlo for the computation of thermodynamic properties of many-body systems at thermal equilibrium. It provides a direct access to the thermal density matrix and is particularly efficient for Monte Carlo approaches, as for an N-body system it operates in a non-inflated 3N-dimensional configuration space. Here, we greatly accelerate the VGW method by retaining only the relevant short-range correlations in the (otherwise full) 3N × 3N Gaussian width matrix without sacrificing the accuracy of the fully coupled VGW method. This results in the reduction of the original O(N(3)) scaling to O(N(2)). The fast-VGW method is then applied to quantum Lennard-Jones clusters with sizes up to N = 6500 atoms. Following Doye and Calvo [JCP 116, 8307 (2002)] we study the competition between the icosahedral and decahedral structural motifs in Ne(N) clusters as a function of N. PMID:22029296

  4. Enhanced quantum coherence in graphene caused by Pd cluster deposition and its zero-temperature saturation

    NASA Astrophysics Data System (ADS)

    Song, Fengqi; Han, Junhao; Wang, Baigeng; Wang, Guanghou; Nanjing Team

    2014-03-01

    The surface decoration of graphene offers great opportunities because graphene is a fully open system. Functional defects, p/n type doping, spin polarization, and additional spin-orbit interactions can be introduced when atoms are absorbed from an external source. Researchers are even considering inducing topologically nontrivial gaps inside the Dirac cone. Despite the potential advances, however, an important problem remains that surface absorption, along with introducing the required functionality, induces additional electronic scattering Such scattering may suppress the coherence of the Dirac fermions and may even disable these desired quantum states. Here we report on the unexpected increase of the dephasing lengths of a graphene sheet caused by the deposition of Pd nanoclusters, demonstrated by weak localization measurements. The dephasing lengths reached saturated values at low temperatures, essentially related to zero-temperature dephasing. The temperature-dependent dephasing was described by 1/(TlnT) and the saturated dephasing period was found to depend on σle. This reveals disorder-induced zero-temperature dephasing in our defect-enriched graphene. Combined with theoretical calculations, we suggest that competition between surface scattering and charge transfer leads to the improvement of quantum coherence in cluster-decorated graphene. (in review)

  5. Calculating Floquet states of large quantum systems: A parallelization strategy and its cluster implementation

    NASA Astrophysics Data System (ADS)

    Laptyeva, T. V.; Kozinov, E. A.; Meyerov, I. B.; Ivanchenko, M. V.; Denisov, S. V.; Hänggi, P.

    2016-04-01

    We present a numerical approach to calculate non-equilibrium eigenstates of a periodically time-modulated quantum system. The approach is based on the use of a chain of single-step propagating operators. Each operator is time-specific and constructed by combining the Magnus expansion of the time-dependent system Hamiltonian with the Chebyshev expansion of an operator exponent. The construction of the unitary Floquet operator, which evolves a system state over the full modulation period, is performed by propagating the identity matrix over the period. The independence of the evolution of basis vectors makes the propagation stage suitable for realization on a parallel cluster. Once the propagation stage is completed, a routine diagonalization of the Floquet matrix is performed. Finally, an additional propagation round, now involving the eigenvectors as the initial states, allows to resolve the time-dependence of the Floquet states and calculate their characteristics. We demonstrate the accuracy and scalability of the algorithm by applying it to calculate the Floquet states of two quantum models, namely (i) a synthesized random-matrix Hamiltonian and (ii) a many-body Bose-Hubbard dimer, both of the size up to 104 states.

  6. Quantum-size effect on the electronic and optical properties of hybrid TiO{sub 2}/Au clusters

    SciTech Connect

    Liu, Chun-Sheng E-mail: yexiaojuan1980@gmail.com; Wang, Xiangfu; Yan, Xiaohong; Ye, Xiaojuan E-mail: yexiaojuan1980@gmail.com; Zeng, Zhi

    2014-08-07

    Although TiO{sub 2}/Au nanosystems exhibit high photocatalytic activities under solar radiation in the experiment, the quantum-size effect of TiO{sub 2} on the growth, electronic properties, and reactivity of Au clusters remains elusive. Using (time dependent) density functional theory, it is found that Au atoms attach to low-coordinated Ti and O atoms and serve as seeds for the growth of Au clusters, and the electronic (optical) properties of hybrid Au-TiO{sub 2} nano-clusters depend strongly upon the type of supported Au clusters. Interestingly, decorating TiO{sub 2} nano-particles with even-numbered Au clusters (Au{sub 8} or Au{sub 10}) can enhance the photocatalytic activity by: (i) spatially separating electron and hole states and (ii) balancing redox strength and visible light absorption. Furthermore, the interactions between the Au-TiO{sub 2} clusters and a single water molecule have been studied. It will open up new avenues for exploring controlled photocatalysts in semiconductor-based quantum-confined systems.

  7. New Method for Studying Localization effects in Quantum Hall Systems

    NASA Astrophysics Data System (ADS)

    Bhatt, R. N.; Geraedts, Scott

    Disorder is central to the study of the fractional quantum Hall effect. It is responsible for the finite width of the quantum Hall plateaus, and it is of course present in experiment. Numerical studies of the disordered fractional quantum Hall effect are nonetheless very difficult, because the lack of symmetry present in clean systems limits the size of systems that can be studied. We introduce a new method for studying the integer and fractional quantum Hall effect in the presence of disorder that allows larger system sizes to be studied. The method relies on truncating the single particle Hilbert space, which leads to an exponential reduction in the Hilbert space of the many-particle system while preserving the essential topological nature of the state. We apply the model to the study of disorder transitions in the quantum Hall effect, both for the ground state and excited states. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, through Grant DE-SC0002140.

  8. A spatial shape constrained clustering method for mammographic mass segmentation.

    PubMed

    Lou, Jian-Yong; Yang, Xu-Lei; Cao, Ai-Ze

    2015-01-01

    A novel clustering method is proposed for mammographic mass segmentation on extracted regions of interest (ROIs) by using deterministic annealing incorporating circular shape function (DACF). The objective function reported in this study uses both intensity and spatial shape information, and the dominant dissimilarity measure is controlled by two weighting parameters. As a result, pixels having similar intensity information but located in different regions can be differentiated. Experimental results shows that, by using DACF, the mass segmentation results in digitized mammograms are improved with optimal mass boundaries, less number of noisy patches, and computational efficiency. An average probability of segmentation error of 7.18% for well-defined masses (or 8.06% for ill-defined masses) was obtained by using DACF on MiniMIAS database, with 5.86% (or 5.55%) and 6.14% (or 5.27%) improvements as compared to the standard DA and fuzzy c-means methods. PMID:25737739

  9. A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4(-) (M = Li, Na, K, Rb, Cu, Ag and Au).

    PubMed

    Brito, Bráulio Gabriel A; Hai, G-Q; Teixeira Rabelo, J N; Cândido, Ladir

    2014-05-14

    Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4(-) (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree-Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems. PMID:24676470

  10. A multiscale quantum mechanics/electromagnetics method for device simulations.

    PubMed

    Yam, ChiYung; Meng, Lingyi; Zhang, Yu; Chen, GuanHua

    2015-04-01

    Multiscale modeling has become a popular tool for research applying to different areas including materials science, microelectronics, biology, chemistry, etc. In this tutorial review, we describe a newly developed multiscale computational method, incorporating quantum mechanics into electronic device modeling with the electromagnetic environment included through classical electrodynamics. In the quantum mechanics/electromagnetics (QM/EM) method, the regions of the system where active electron scattering processes take place are treated quantum mechanically, while the surroundings are described by Maxwell's equations and a semiclassical drift-diffusion model. The QM model and the EM model are solved, respectively, in different regions of the system in a self-consistent manner. Potential distributions and current densities at the interface between QM and EM regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. The method is illustrated in the simulation of several realistic systems. In the case of junctionless field-effect transistors, transfer characteristics are obtained and a good agreement between experiments and simulations is achieved. Optical properties of a tandem photovoltaic cell are studied and the simulations demonstrate that multiple QM regions are coupled through the classical EM model. Finally, the study of a carbon nanotube-based molecular device shows the accuracy and efficiency of the QM/EM method. PMID:25611987

  11. Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method

    SciTech Connect

    Ghosh, Debashree

    2014-03-07

    Hybrid quantum mechanics/molecular mechanics (QM/MM) methods provide an attractive way to closely retain the accuracy of the QM method with the favorable computational scaling of the MM method. Therefore, it is not surprising that QM/MM methods are being increasingly used for large chemical/biological systems. Hybrid equation of motion coupled cluster singles doubles/effective fragment potential (EOM-CCSD/EFP) methods have been developed over the last few years to understand the effect of solvents and other condensed phases on the electronic spectra of chromophores. However, the computational cost of this approach is still dominated by the steep scaling of the EOM-CCSD method. In this work, we propose and implement perturbative approximations to the EOM-CCSD method in this hybrid scheme to reduce the cost of EOM-CCSD/EFP. The timings and accuracy of this hybrid approach is tested for calculation of ionization energies, excitation energies, and electron affinities of microsolvated nucleic acid bases (thymine and cytosine), phenol, and phenolate.

  12. Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method.

    PubMed

    Ghosh, Debashree

    2014-03-01

    Hybrid quantum mechanics/molecular mechanics (QM/MM) methods provide an attractive way to closely retain the accuracy of the QM method with the favorable computational scaling of the MM method. Therefore, it is not surprising that QM/MM methods are being increasingly used for large chemical/biological systems. Hybrid equation of motion coupled cluster singles doubles/effective fragment potential (EOM-CCSD/EFP) methods have been developed over the last few years to understand the effect of solvents and other condensed phases on the electronic spectra of chromophores. However, the computational cost of this approach is still dominated by the steep scaling of the EOM-CCSD method. In this work, we propose and implement perturbative approximations to the EOM-CCSD method in this hybrid scheme to reduce the cost of EOM-CCSD/EFP. The timings and accuracy of this hybrid approach is tested for calculation of ionization energies, excitation energies, and electron affinities of microsolvated nucleic acid bases (thymine and cytosine), phenol, and phenolate. PMID:24606347

  13. Detecting cancer clusters in a regional population with local cluster tests and Bayesian smoothing methods: a simulation study

    PubMed Central

    2013-01-01

    Background There is a rising public and political demand for prospective cancer cluster monitoring. But there is little empirical evidence on the performance of established cluster detection tests under conditions of small and heterogeneous sample sizes and varying spatial scales, such as are the case for most existing population-based cancer registries. Therefore this simulation study aims to evaluate different cluster detection methods, implemented in the open soure environment R, in their ability to identify clusters of lung cancer using real-life data from an epidemiological cancer registry in Germany. Methods Risk surfaces were constructed with two different spatial cluster types, representing a relative risk of RR = 2.0 or of RR = 4.0, in relation to the overall background incidence of lung cancer, separately for men and women. Lung cancer cases were sampled from this risk surface as geocodes using an inhomogeneous Poisson process. The realisations of the cancer cases were analysed within small spatial (census tracts, N = 1983) and within aggregated large spatial scales (communities, N = 78). Subsequently, they were submitted to the cluster detection methods. The test accuracy for cluster location was determined in terms of detection rates (DR), false-positive (FP) rates and positive predictive values. The Bayesian smoothing models were evaluated using ROC curves. Results With moderate risk increase (RR = 2.0), local cluster tests showed better DR (for both spatial aggregation scales > 0.90) and lower FP rates (both < 0.05) than the Bayesian smoothing methods. When the cluster RR was raised four-fold, the local cluster tests showed better DR with lower FPs only for the small spatial scale. At a large spatial scale, the Bayesian smoothing methods, especially those implementing a spatial neighbourhood, showed a substantially lower FP rate than the cluster tests. However, the risk increases at this scale were mostly diluted by data

  14. Efficient hybrid-symbolic methods for quantum mechanical calculations

    NASA Astrophysics Data System (ADS)

    Scott, T. C.; Zhang, Wenxing

    2015-06-01

    We present hybrid symbolic-numerical tools to generate optimized numerical code for rapid prototyping and fast numerical computation starting from a computer algebra system (CAS) and tailored to any given quantum mechanical problem. Although a major focus concerns the quantum chemistry methods of H. Nakatsuji which has yielded successful and very accurate eigensolutions for small atoms and molecules, the tools are general and may be applied to any basis set calculation with a variational principle applied to its linear and non-linear parameters.

  15. A maximum likelihood method for determining the distribution of galaxies in clusters

    NASA Astrophysics Data System (ADS)

    Sarazin, C. L.

    1980-02-01

    A maximum likelihood method is proposed for the analysis of the projected distribution of galaxies in clusters. It has many advantages compared to the standard method; principally, it does not require binning of the galaxy positions, applies to asymmetric clusters, and can simultaneously determine all cluster parameters. A rapid method of solving the maximum likelihood equations is given which also automatically gives error estimates for the parameters. Monte Carlo tests indicate this method applies even for rather sparse clusters. The Godwin-Peach data on the Coma cluster are analyzed; the core sizes derived agree reasonably with those of Bahcall. Some slight evidence of mass segregation is found.

  16. Imaginary time integration method using a quantum lattice gas approach

    NASA Astrophysics Data System (ADS)

    Oganesov, Armen; Flint, Christopher; Vahala, George; Vahala, Linda; Yepez, Jeffrey; Soe, Min

    2016-02-01

    By modifying the collision operator in the quantum lattice gas (QLG) algorithm one can develop an imaginary time (IT) integration to determine the ground state solutions of the Schrödinger equation and its variants. These solutions are compared to those found by other methods (in particular the backward-Euler finite-difference scheme and the quantum lattice Boltzmann). In particular, the ground state of the quantum harmonic oscillator is considered as well as bright solitons in the one-dimensional (1D) non-linear Schrödinger equation. The dark solitons in an external potential are then determined. An advantage of the QLG IT algorithm is the avoidance of any real/complex matrix inversion and that its extension to arbitrary dimensions is straightforward.

  17. Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study

    NASA Astrophysics Data System (ADS)

    Tokár, K.; Derian, R.; Mitas, L.; Štich, I.

    2016-02-01

    Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo provides an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances.

  18. Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study.

    PubMed

    Tokár, K; Derian, R; Mitas, L; Štich, I

    2016-02-14

    Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo provides an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances. PMID:26874484

  19. Method and system for data clustering for very large databases

    NASA Technical Reports Server (NTRS)

    Zhang, Tian (Inventor); Ramakrishnan, Raghu (Inventor); Livny, Miron (Inventor)

    1998-01-01

    Multi-dimensional data contained in very large databases is efficiently and accurately clustered to determine patterns therein and extract useful information from such patterns. Conventional computer processors may be used which have limited memory capacity and conventional operating speed, allowing massive data sets to be processed in a reasonable time and with reasonable computer resources. The clustering process is organized using a clustering feature tree structure wherein each clustering feature comprises the number of data points in the cluster, the linear sum of the data points in the cluster, and the square sum of the data points in the cluster. A dense region of data points is treated collectively as a single cluster, and points in sparsely occupied regions can be treated as outliers and removed from the clustering feature tree. The clustering can be carried out continuously with new data points being received and processed, and with the clustering feature tree being restructured as necessary to accommodate the information from the newly received data points.

  20. Quantum information splitting of arbitrary two-qubit state by using four-qubit cluster state and Bell-state

    NASA Astrophysics Data System (ADS)

    Li, Dong-fen; Wang, Rui-jin; Zhang, Feng-li; Deng, Fu-hu; Baagyere, Edward

    2015-03-01

    In this paper, we proposed a scheme for quantum information splitting of arbitrary two-qubit by using four-qubit cluster state and Bell-state as quantum channel. The splitter (Alice) and two receivers (Bob and Charlie) safely share a four-qubit cluster and Bell-state as quantum channel. Then, the sender Alice first performs Bell-state measurement (BSMs) on her qubit pairs, respectively, and tells the results to the receiver Bob and Charlie via a classical channel. But it is impossible for Bob to reconstruct the original state with local operations without help from Charlie. If Charlie allows Bob to reconstruct the original state information, he also needs to perform BSMs on his qubits and tell Bob the measurement result. Using the measurement results from Alice and Charlie, Bob can reconstruct the original state by applying the appropriate unitary operation. The scheme is tested against various attack scenarios such as eavesdropping attack, eavesdropping in the presence of a malicious attacker and even in the presence of a dishonest agent and found to be secure in all these cases. In addition, the deterministic quantum information splitting of arbitrary two-qubit state in cavity quantum electrodynamics is implemented.

  1. Advances in methods and algorithms in a modern quantum chemistry program package.

    PubMed

    Shao, Yihan; Molnar, Laszlo Fusti; Jung, Yousung; Kussmann, Jörg; Ochsenfeld, Christian; Brown, Shawn T; Gilbert, Andrew T B; Slipchenko, Lyudmila V; Levchenko, Sergey V; O'Neill, Darragh P; DiStasio, Robert A; Lochan, Rohini C; Wang, Tao; Beran, Gregory J O; Besley, Nicholas A; Herbert, John M; Lin, Ching Yeh; Van Voorhis, Troy; Chien, Siu Hung; Sodt, Alex; Steele, Ryan P; Rassolov, Vitaly A; Maslen, Paul E; Korambath, Prakashan P; Adamson, Ross D; Austin, Brian; Baker, Jon; Byrd, Edward F C; Dachsel, Holger; Doerksen, Robert J; Dreuw, Andreas; Dunietz, Barry D; Dutoi, Anthony D; Furlani, Thomas R; Gwaltney, Steven R; Heyden, Andreas; Hirata, So; Hsu, Chao-Ping; Kedziora, Gary; Khalliulin, Rustam Z; Klunzinger, Phil; Lee, Aaron M; Lee, Michael S; Liang, Wanzhen; Lotan, Itay; Nair, Nikhil; Peters, Baron; Proynov, Emil I; Pieniazek, Piotr A; Rhee, Young Min; Ritchie, Jim; Rosta, Edina; Sherrill, C David; Simmonett, Andrew C; Subotnik, Joseph E; Woodcock, H Lee; Zhang, Weimin; Bell, Alexis T; Chakraborty, Arup K; Chipman, Daniel M; Keil, Frerich J; Warshel, Arieh; Hehre, Warren J; Schaefer, Henry F; Kong, Jing; Krylov, Anna I; Gill, Peter M W; Head-Gordon, Martin

    2006-07-21

    Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces. PMID:16902710

  2. A pseudospectral method for optimal control of open quantum systems.

    PubMed

    Li, Jr-Shin; Ruths, Justin; Stefanatos, Dionisis

    2009-10-28

    In this paper, we present a unified computational method based on pseudospectral approximations for the design of optimal pulse sequences in open quantum systems. The proposed method transforms the problem of optimal pulse design, which is formulated as a continuous-time optimal control problem, to a finite-dimensional constrained nonlinear programming problem. This resulting optimization problem can then be solved using existing numerical optimization suites. We apply the Legendre pseudospectral method to a series of optimal control problems on open quantum systems that arise in nuclear magnetic resonance spectroscopy in liquids. These problems have been well studied in previous literature and analytical optimal controls have been found. We find an excellent agreement between the maximum transfer efficiency produced by our computational method and the analytical expressions. Moreover, our method permits us to extend the analysis and address practical concerns, including smoothing discontinuous controls as well as deriving minimum-energy and time-optimal controls. The method is not restricted to the systems studied in this article and is applicable to optimal manipulation of both closed and open quantum systems. PMID:19894930

  3. ClusterViSu, a method for clustering of protein complexes by Voronoi tessellation in super-resolution microscopy

    PubMed Central

    Andronov, Leonid; Orlov, Igor; Lutz, Yves; Vonesch, Jean-Luc; Klaholz, Bruno P.

    2016-01-01

    Super-resolution microscopy (PALM, STORM etc.) provides a plethora of fluorescent signals in dense cellular environments which can be difficult to interpret. Here we describe ClusterViSu, a method for image reconstruction, visualization and quantification of labelled protein clusters, based on Voronoi tessellation of the individual fluorescence events. The general applicability of this clustering approach for the segmentation of super-resolution microscopy data, including for co-localization, is illustrated on a series of important biological objects such as chromatin complexes, RNA polymerase, nuclear pore complexes and microtubules. PMID:27068792

  4. K-means clustering method for auditory evoked potentials selection.

    PubMed

    Gourevitch, B; Le Bouquin-Jeannes, R

    2003-07-01

    Surface auditory evoked potentials are generally recorded using a headset of 32, 64 or 128 electrodes, but the quality of the responses is quite heterogeneous on the scalp surface. In some contexts, such as the analysis of auditory evoked potentials recorded in radio-frequency fields, the signal quality is essential, and it appears pertinent to consider only a limited number of electrodes. Therefore, before analysing signals influenced by radio-frequency fields, it is necessary to consider the preliminary step of selecting the channels where auditory activity is strong. This step is often realised by human visual selection and can take a considerable time. In this paper, a simple k-means clustering method is proposed, to select automatically the important channels, and the results are compared with traditional methods of selection. The method detected channels that showed a concordance rate of 86.5% with the visual selection (performed by five individuals) and gave the same final selection (only two extra electrodes in the automatic case). Moreover, the time needed for this automatic selection was 100 times less than that for the visual selection, and also human variability was avoided. PMID:12892361

  5. Study of quantum correlation swapping with relative entropy methods

    NASA Astrophysics Data System (ADS)

    Xie, Chuanmei; Liu, Yimin; Chen, Jianlan; Zhang, Zhanjun

    2016-02-01

    To generate long-distance shared quantum correlations (QCs) for information processing in future quantum networks, recently we proposed the concept of QC repeater and its kernel technique named QC swapping. Besides, we extensively studied the QC swapping between two simple QC resources (i.e., a pair of Werner states) with four different methods to quantify QCs (Xie et al. in Quantum Inf Process 14:653-679, 2015). In this paper, we continue to treat the same issue by employing other three different methods associated with relative entropies, i.e., the MPSVW method (Modi et al. in Phys Rev Lett 104:080501, 2010), the Zhang method (arXiv:1011.4333 [quant-ph]) and the RS method (Rulli and Sarandy in Phys Rev A 84:042109, 2011). We first derive analytic expressions of all QCs which occur during the swapping process and then reveal their properties about monotonicity and threshold. Importantly, we find that a long-distance shared QC can be generated from two short-distance ones via QC swapping indeed. In addition, we simply compare our present results with our previous ones.

  6. An Immune Quantum Communication Model for Dephasing Noise Using Four-Qubit Cluster State

    NASA Astrophysics Data System (ADS)

    Wang, Rui-jin; Li, Dong-fen; Qin, Zhi-guang

    2016-01-01

    Quantum secure communication of dephasing in the presence of noise is a hot spot in research in the field of quantum secure communication. Quantum steganography aims is to transfer secret information in public quantum channel. But because effect of annealing phase noise, quantum states which is need to transfer easily delayed or changed. So, quantum steganography is very meaning apply to transmit secret information covertly in quantum noisy channels. The article introduced dephasing noise impact on the physics of quantum state, through the theoretical research, construct the logic of quantum states to back the phase noise immunity, and construct the decoherence free subspace, It can guarantees fidelity secret information exchange through quantum communication model in a noisy environment.

  7. Doubly robust methods for handling confounding by cluster.

    PubMed

    Zetterqvist, Johan; Vansteelandt, Stijn; Pawitan, Yudi; Sjölander, Arvid

    2016-04-01

    In clustered designs such as family studies, the exposure-outcome association is usually confounded by both cluster-constant and cluster-varying confounders. The influence of cluster-constant confounders can be eliminated by studying the exposure-outcome association within (conditional on) clusters, but additional regression modeling is usually required to control for observed cluster-varying confounders. A problem is that the working regression model may be misspecified, in which case the estimated within-cluster association may be biased. To reduce sensitivity to model misspecification we propose to augment the standard working model for the outcome with an auxiliary working model for the exposure. We derive a doubly robust conditional generalized estimating equation (DRCGEE) estimator for the within-cluster association. This estimator combines the two models in such a way that it is consistent if either model is correct, not necessarily both. Thus, the DRCGEE estimator gives the researcher two chances instead of only one to make valid inference on the within-cluster association. We have implemented the estimator in an R package and we use it to examine the association between smoking during pregnancy and cognitive abilities in offspring, in a sample of siblings. PMID:26508769

  8. Application of Vertical Cluster Analysis Method to the Analysis of Time Dependent Biological Data Sets

    NASA Astrophysics Data System (ADS)

    Chandra, Sathees B. C.; Wang, Yao

    The purpose of this study is to apply vertical cluster analysis method to interpret and analyze habituation of the leg movement response, to different odors, in fruit flies. In most cases cluster analysis methods are used to analyze data sets, which can be classified into categories. We define this type of method as horizontal cluster analysis method. In this study, instead of dividing the data into categories, we divide the data based on different periods of time. We define this method as a vertical cluster analysis method. Here we apply vertical cluster analysis method to evaluate the habituation of leg movement responses of fruit fly, Drosophila melanogaster. The vertical cluster analyses helped us to identify hidden features of fruit fly behavior.

  9. Self-consistent phonons revisited. I. The role of thermal versus quantum fluctuations on structural transitions in large Lennard-Jones clusters

    NASA Astrophysics Data System (ADS)

    Georgescu, Ionuţ; Mandelshtam, Vladimir A.

    2012-10-01

    The theory of self-consistent phonons (SCP) was originally developed to address the anharmonic effects in condensed matter systems. The method seeks a harmonic, temperature-dependent Hamiltonian that provides the "best fit" for the physical Hamiltonian, the "best fit" being defined as the one that optimizes the Helmholtz free energy at a fixed temperature. The present developments provide a scalable O(N) unified framework that accounts for anharmonic effects in a many-body system, when it is probed by either thermal (ℏ → 0) or quantum fluctuations (T → 0). In these important limits, the solution of the nonlinear SCP equations can be reached in a manner that requires only the multiplication of 3N × 3N matrices, with no need of diagonalization. For short range potentials, such as Lennard-Jones, the Hessian, and other related matrices are highly sparse, so that the scaling of the matrix multiplications can be reduced from O(N3) to ˜ O(N). We investigate the role of quantum effects by continuously varying the de-Boer quantum delocalization parameter Λ and report the N-Λ (T = 0), and also the classical N-T (Λ = 0) phase diagrams for sizes up to N ˜ 104. Our results demonstrate that the harmonic approximation becomes inadequate already for such weakly quantum systems as neon clusters, or for classical systems much below the melting temperatures.

  10. Split kinetic energy method for quantum systems with competing potentials

    SciTech Connect

    Mineo, H.; Chao, Sheng D.

    2012-09-15

    For quantum systems with competing potentials, the conventional perturbation theory often yields an asymptotic series and the subsequent numerical outcome becomes uncertain. To tackle such a kind of problems, we develop a general solution scheme based on a new energy dissection idea. Instead of dividing the potential energy into 'unperturbed' and 'perturbed' terms, a partition of the kinetic energy is performed. By distributing the kinetic energy term in part into each individual potential, the Hamiltonian can be expressed as the sum of the subsystem Hamiltonians with respective competing potentials. The total wavefunction is expanded by using a linear combination of the basis sets of respective subsystem Hamiltonians. We first illustrate the solution procedure using a simple system consisting of a particle under the action of double {delta}-function potentials. Next, this method is applied to the prototype systems of a charged harmonic oscillator in strong magnetic field and the hydrogen molecule ion. Compared with the usual perturbation approach, this new scheme converges much faster to the exact solutions for both eigenvalues and eigenfunctions. When properly extended, this new solution scheme can be very useful for dealing with strongly coupling quantum systems. - Highlights: Black-Right-Pointing-Pointer A new basis set expansion method is proposed. Black-Right-Pointing-Pointer Split kinetic energy method is proposed to solve quantum eigenvalue problems. Black-Right-Pointing-Pointer Significant improvement has been obtained in converging to exact results. Black-Right-Pointing-Pointer Extension of such methods is promising and discussed.

  11. Multilevel Analysis Methods for Partially Nested Cluster Randomized Trials

    ERIC Educational Resources Information Center

    Sanders, Elizabeth A.

    2011-01-01

    This paper explores multilevel modeling approaches for 2-group randomized experiments in which a treatment condition involving clusters of individuals is compared to a control condition involving only ungrouped individuals, otherwise known as partially nested cluster randomized designs (PNCRTs). Strategies for comparing groups from a PNCRT in the…

  12. The Stanford Cluster Search: Scope, Method, and Preliminary Results

    NASA Astrophysics Data System (ADS)

    Willick, Jeffrey A.; Thompson, Keith L.; Mathiesen, Benjamin F.; Perlmutter, Saul; Knop, Robert A.; Hill, Gary J.

    2001-06-01

    We describe the scientific motivation behind, and the methodology of, the Stanford Cluster Search (StaCS), a program to compile a catalog of optically selected galaxy clusters at intermediate and high (0.3<~z<~1) redshifts. The clusters are identified using a matched filter algorithm applied to deep CCD images covering ~60 deg2 of sky. These images are obtained from several data archives, principally that of the Berkeley Supernova Cosmology Project of Perlmutter et al. Potential clusters are confirmed with spectroscopic observations at the 9.2 m Hobby-Eberly Telescope. Follow-up observations at optical, submillimeter, and X-ray wavelengths are planned in order to estimate cluster masses. Our long-term scientific goal is to measure the cluster number density as a function of mass and redshift, n(M, z), which is sensitive to the cosmological density parameter Ωm and the amplitude of density fluctuations σ8. The combined data set will contain clusters ranging over an order of magnitude in mass and allow constraints on these parameters accurate to ~10%. We present our first spectroscopically confirmed cluster candidates and describe how to access them electronically. The Hobby-Eberly Telescope (HET) is a joint project of the University of Texas at Austin, the Pennsylvania State University, Stanford University, Ludwig-Maximillians-Universität München, and Georg-August-Universität Göttingen. The HET is named in honor of its principal benefactors, William P. Hobby and Robert E. Eberly.

  13. Performance of analytical methods for overdispersed counts in cluster randomized trials: sample size, degree of clustering and imbalance.

    PubMed

    Durán Pacheco, Gonzalo; Hattendorf, Jan; Colford, John M; Mäusezahl, Daniel; Smith, Thomas

    2009-10-30

    Many different methods have been proposed for the analysis of cluster randomized trials (CRTs) over the last 30 years. However, the evaluation of methods on overdispersed count data has been based mostly on the comparison of results using empiric data; i.e. when the true model parameters are not known. In this study, we assess via simulation the performance of five methods for the analysis of counts in situations similar to real community-intervention trials. We used the negative binomial distribution to simulate overdispersed counts of CRTs with two study arms, allowing the period of time under observation to vary among individuals. We assessed different sample sizes, degrees of clustering and degrees of cluster-size imbalance. The compared methods are: (i) the two-sample t-test of cluster-level rates, (ii) generalized estimating equations (GEE) with empirical covariance estimators, (iii) GEE with model-based covariance estimators, (iv) generalized linear mixed models (GLMM) and (v) Bayesian hierarchical models (Bayes-HM). Variation in sample size and clustering led to differences between the methods in terms of coverage, significance, power and random-effects estimation. GLMM and Bayes-HM performed better in general with Bayes-HM producing less dispersed results for random-effects estimates although upward biased when clustering was low. GEE showed higher power but anticonservative coverage and elevated type I error rates. Imbalance affected the overall performance of the cluster-level t-test and the GEE's coverage in small samples. Important effects arising from accounting for overdispersion are illustrated through the analysis of a community-intervention trial on Solar Water Disinfection in rural Bolivia. PMID:19672840

  14. Least-squares finite element methods for quantum chromodynamics

    SciTech Connect

    Ketelsen, Christian; Brannick, J; Manteuffel, T; Mccormick, S

    2008-01-01

    A significant amount of the computational time in large Monte Carlo simulations of lattice quantum chromodynamics (QCD) is spent inverting the discrete Dirac operator. Unfortunately, traditional covariant finite difference discretizations of the Dirac operator present serious challenges for standard iterative methods. For interesting physical parameters, the discretized operator is large and ill-conditioned, and has random coefficients. More recently, adaptive algebraic multigrid (AMG) methods have been shown to be effective preconditioners for Wilson's discretization of the Dirac equation. This paper presents an alternate discretization of the Dirac operator based on least-squares finite elements. The discretization is systematically developed and physical properties of the resulting matrix system are discussed. Finally, numerical experiments are presented that demonstrate the effectiveness of adaptive smoothed aggregation ({alpha}SA ) multigrid as a preconditioner for the discrete field equations resulting from applying the proposed least-squares FE formulation to a simplified test problem, the 2d Schwinger model of quantum electrodynamics.

  15. Analytical Energy Gradients for Excited-State Coupled-Cluster Methods

    NASA Astrophysics Data System (ADS)

    Wladyslawski, Mark; Nooijen, Marcel

    The equation-of-motion coupled-cluster (EOM-CC) and similarity transformed equation-of-motion coupled-cluster (STEOM-CC) methods have been firmly established as accurate and routinely applicable extensions of single-reference coupled-cluster theory to describe electronically excited states. An overview of these methods is provided, with emphasis on the many-body similarity transform concept that is the key to a rationalization of their accuracy. The main topic of the paper is the derivation of analytical energy gradients for such non-variational electronic structure approaches, with an ultimate focus on obtaining their detailed algebraic working equations. A general theoretical framework using Lagrange's method of undetermined multipliers is presented, and the method is applied to formulate the EOM-CC and STEOM-CC gradients in abstract operator terms, following the previous work in [P.G. Szalay, Int. J. Quantum Chem. 55 (1995) 151] and [S.R. Gwaltney, R.J. Bartlett, M. Nooijen, J. Chem. Phys. 111 (1999) 58]. Moreover, the systematics of the Lagrange multiplier approach is suitable for automation by computer, enabling the derivation of the detailed derivative equations through a standardized and direct procedure. To this end, we have developed the SMART (Symbolic Manipulation and Regrouping of Tensors) package of automated symbolic algebra routines, written in the Mathematica programming language. The SMART toolkit provides the means to expand, differentiate, and simplify equations by manipulation of the detailed algebraic tensor expressions directly. The Lagrangian multiplier formulation establishes a uniform strategy to perform the automated derivation in a standardized manner: A Lagrange multiplier functional is constructed from the explicit algebraic equations that define the energy in the electronic method; the energy functional is then made fully variational with respect to all of its parameters, and the symbolic differentiations directly yield the explicit

  16. Multidimensional quantum trajectories: Applications of the derivative propagation method

    SciTech Connect

    Trahan, Corey J.; Wyatt, Robert E.; Poirier, Bill

    2005-04-22

    In a previous publication [J. Chem. Phys. 118, 9911 (2003)], the derivative propagation method (DPM) was introduced as a novel numerical scheme for solving the quantum hydrodynamic equations of motion (QHEM) and computing the time evolution of quantum mechanical wave packets. These equations are a set of coupled, nonlinear partial differential equations governing the time evolution of the real-valued functions C and S in the complex action, S=C(r,t)+iS(r,t)/({Dirac_h}/2{pi}), where {psi}(r,t)=exp(S). Past numerical solutions to the QHEM were obtained via ensemble trajectory propagation, where the required first- and second-order spatial derivatives were evaluated using fitting techniques such as moving least squares. In the DPM, however, equations of motion are developed for the derivatives themselves, and a truncated set of these are integrated along quantum trajectories concurrently with the original QHEM equations for C and S. Using the DPM quantum effects can be included at various orders of approximation; no spatial fitting is involved; there is no basis set expansion; and single, uncoupled quantum trajectories can be propagated (in parallel) rather than in correlated ensembles. In this study, the DPM is extended from previous one-dimensional (1D) results to calculate transmission probabilities for 2D and 3D wave packet evolution on coupled Eckart barrier/harmonic oscillator surfaces. In the 2D problem, the DPM results are compared to standard numerical integration of the time-dependent Schroedinger equation. Also in this study, the practicality of implementing the DPM for systems with many more degrees of freedom is discussed.

  17. Multidimensional quantum trajectories: applications of the derivative propagation method.

    PubMed

    Trahan, Corey J; Wyatt, Robert E; Poirier, Bill

    2005-04-22

    In a previous publication [J. Chem. Phys. 118, 9911 (2003)], the derivative propagation method (DPM) was introduced as a novel numerical scheme for solving the quantum hydrodynamic equations of motion (QHEM) and computing the time evolution of quantum mechanical wave packets. These equations are a set of coupled, nonlinear partial differential equations governing the time evolution of the real-valued functions C and S in the complex action, S=C(r,t) + iS(r,t)/Planck's over 2pi, where Psi(r,t)=exp(S). Past numerical solutions to the QHEM were obtained via ensemble trajectory propagation, where the required first- and second-order spatial derivatives were evaluated using fitting techniques such as moving least squares. In the DPM, however, equations of motion are developed for the derivatives themselves, and a truncated set of these are integrated along quantum trajectories concurrently with the original QHEM equations for C and S. Using the DPM quantum effects can be included at various orders of approximation; no spatial fitting is involved; there is no basis set expansion; and single, uncoupled quantum trajectories can be propagated (in parallel) rather than in correlated ensembles. In this study, the DPM is extended from previous one-dimensional (1D) results to calculate transmission probabilities for 2D and 3D wave packet evolution on coupled Eckart barrier/harmonic oscillator surfaces. In the 2D problem, the DPM results are compared to standard numerical integration of the time-dependent Schrodinger equation. Also in this study, the practicality of implementing the DPM for systems with many more degrees of freedom is discussed. PMID:15945669

  18. Characterizing a nonclassical carbene with coupled cluster methods: cyclobutylidene.

    PubMed

    Wang, Xiao; Agarwal, Jay; Schaefer Iii, Henry F

    2016-09-21

    Carbenes represent a special class of reactive compounds that possess a lone pair of electrons on a carbon atom. Among the myriad examples of carbenes in the literature, cyclobutylidene stands out as a unique nonclassical compound that includes transannular interaction between opposing C1 and C3 carbon atoms within a four-membered ring. On its lowest potential energy surface (X[combining tilde](1)A'), cyclobutylidene quickly rearranges, following three reaction paths: (i) 1,2-H migration; (ii) 1,2-C migration; and, (iii) 1,3-H migration. Herein, this reactivity is examined with high-level coupled-cluster methods [up to CCSDT(Q)]. At this level of theory, combined with extrapolation techniques to obtain energies at the complete basis set (CBS) limit, the long-standing disparity between theoretical and experimental results is resolved. Specifically, cyclobutylidene is predicted to prefer 1,2-C migration rather than 1,2-H migration. Rate constants for the three reaction paths are obtained from canonical variational transition state theory (CVT) and yield reasonable agreement with existing experimental results. Further characterization of cyclobutylidene is also reported: the singlet-triplet gap (ΔES-T) is found to be -9.3 kcal mol(-1) at the CCSDT(Q)/CBS level of theory, and anharmonic vibrational frequencies are determined with second-order vibrational perturbation theory (VPT2). PMID:27539444

  19. Stability and Clustering for Lattice Many-Body Quantum Hamiltonians with Multiparticle Potentials

    NASA Astrophysics Data System (ADS)

    Faria da Veiga, Paulo A.; O'Carroll, Michael

    2015-11-01

    We analyze a quantum system of N identical spinless particles of mass m, in the lattice Z^d, given by a Hamiltonian H_N=T_N+V_N, with kinetic energy T_N≥ 0 and potential V_N=V_{N,2}+V_{N,3} composed of attractive pair and repulsive 3-body contact-potentials. This Hamiltonian is motivated by the desire to understand the stability of quantum field theories, with massive single particles and bound states in the energy-momentum spectrum, in terms of an approximate Hamiltonian for their N-particle sector. We determine the role of the potentials V_{N,2} and V_{N,3} on the physical stability of the system, such as to avoid a collapse of the N particles. Mathematically speaking, stability is associated with an N-linear lower bound for the infimum of the H_N spectrum, \\underline{σ }(H_N)≥ -cN, for c>0 independent of N. For V_{N,3}=0, H_N is unstable, and the system collapses. If V_{N,3}not =0, H_N is stable and, for strong enough repulsion, we obtain \\underline{σ }(H_N)≥ -c' N, where c'N is the energy of ( N/2) isolated bound pairs. This result is physically expected. A much less trivial result is that, as N varies, we show [ \\underline{σ }(V_N)/N ] has qualitatively the same behavior as the well-known curve for minus the nuclear binding energy per nucleon. Moreover, it turns out that there exists a saturation value N_s of N at and above which the system presents a clustering: the N particles distributed in two fragments and, besides lattice translations of particle positions, there is an energy degeneracy of all two fragments with particle numbers N_r and N_s-N_r, with N_r=1,ldots ,N_s-1.

  20. Reaching the ground state of a quantum spin glass using a zero-temperature quantum Monte Carlo method

    NASA Astrophysics Data System (ADS)

    Das, Arnab; Chakrabarti, Bikas K.

    2008-12-01

    Here we discuss the annealing behavior of an infinite-range ±J Ising spin glass in the presence of a transverse field using a zero-temperature quantum Monte Carlo method. Within the simulation scheme, we demonstrate that quantum annealing not only helps finding the ground state of a classical spin glass, but can also help simulating the ground state of a quantum spin glass, in particular, when the transverse field is low, much more efficiently.

  1. Reaching the ground state of a quantum spin glass using a zero-temperature quantum Monte Carlo method.

    PubMed

    Das, Arnab; Chakrabarti, Bikas K

    2008-12-01

    Here we discuss the annealing behavior of an infinite-range +/-J Ising spin glass in the presence of a transverse field using a zero-temperature quantum Monte Carlo method. Within the simulation scheme, we demonstrate that quantum annealing not only helps finding the ground state of a classical spin glass, but can also help simulating the ground state of a quantum spin glass, in particular, when the transverse field is low, much more efficiently. PMID:19256816

  2. Hyperspectral image clustering method based on artificial bee colony algorithm and Markov random fields

    NASA Astrophysics Data System (ADS)

    Sun, Xu; Yang, Lina; Gao, Lianru; Zhang, Bing; Li, Shanshan; Li, Jun

    2015-01-01

    Center-oriented hyperspectral image clustering methods have been widely applied to hyperspectral remote sensing image processing; however, the drawbacks are obvious, including the over-simplicity of computing models and underutilized spatial information. In recent years, some studies have been conducted trying to improve this situation. We introduce the artificial bee colony (ABC) and Markov random field (MRF) algorithms to propose an ABC-MRF-cluster model to solve the problems mentioned above. In this model, a typical ABC algorithm framework is adopted in which cluster centers and iteration conditional model algorithm's results are considered as feasible solutions and objective functions separately, and MRF is modified to be capable of dealing with the clustering problem. Finally, four datasets and two indices are used to show that the application of ABC-cluster and ABC-MRF-cluster methods could help to obtain better image accuracy than conventional methods. Specifically, the ABC-cluster method is superior when used for a higher power of spectral discrimination, whereas the ABC-MRF-cluster method can provide better results when used for an adjusted random index. In experiments on simulated images with different signal-to-noise ratios, ABC-cluster and ABC-MRF-cluster showed good stability.

  3. Theoretical study of small sodium-potassium alloy clusters through genetic algorithm and quantum chemical calculations.

    PubMed

    Silva, Mateus X; Galvão, Breno R L; Belchior, Jadson C

    2014-05-21

    Genetic algorithm is employed to survey an empirical potential energy surface for small Na(x)K(y) clusters with x + y ≤ 15, providing initial conditions for electronic structure methods. The minima of such empirical potential are assessed and corrected using high level ab initio methods such as CCSD(T), CR-CCSD(T)-L and MP2, and benchmark results are obtained for specific cases. The results are the first calculations for such small alloy clusters and may serve as a reference for further studies. The validity and choice of a proper functional and basis set for DFT calculations are then explored using the benchmark data, where it was found that the usual DFT approach may fail to provide the correct qualitative result for specific systems. The best general agreement to the benchmark calculations is achieved with def2-TZVPP basis set with SVWN5 functional, although the LANL2DZ basis set (with effective core potential) and SVWN5 functional provided the most cost-effective results. PMID:24691391

  4. Matrix method analysis of quantum Hall effect device connections

    NASA Astrophysics Data System (ADS)

    Ortolano, M.; Callegaro, L.

    2012-02-01

    The modelling of electrical connections of single, or several, multiterminal quantum Hall effect (QHE) devices is relevant for electrical metrology: it is known, in fact, that certain particular connections allow (i) the realization of multiples or fractions of the quantized resistance, or (ii) the rejection of stray impedances, so that the configuration maintains the status of quantum standard. Ricketts-Kemeny and Delahaye equivalent circuits are known to be accurate models of the QHE: however, the numerical or analytical solution of electrical networks including these equivalent circuits can be difficult. In this paper, we introduce a method of analysis based on the representation of a QHE device by means of the indefinite admittance matrix: external connections are then represented with another matrix, easily written by inspection. Some examples, including the solution of double- and triple-series connections, are shown.

  5. Higher-Order Equation-of-Motion Coupled-Cluster Methods for Ionization Processes

    SciTech Connect

    Kamiya, Muneaki; Hirata, So

    2006-08-21

    Compact algebraic equations defining the equation-of-motion coupled-cluster (EOM-CC) methods for ionization potentials (IP-EOM-CC) have been derived and computer implemented by virtue of a symbolic algebra system largely automating these processes. Models with connected cluster excitation operators truncated after double, triple, or quadruple level and with linear ionization operators truncated after two-hole-one-particle (2h1p), three-hole-two-particle (3h2p), or four-hole-three-particle (4h3p) level (abbreviated as IP-EOM-CCSD, CCSDT, and CCSDTQ, respectively) have been realized into parallel algorithms taking advantage of spin, spatial, and permutation symmetries with optimal size dependence of the computational costs. They are based on spin-orbital formalisms and can describe both {alpha} and {beta} and ionizations from open-shell (doublet, triplet, etc.) reference states into ionized states with various spin magnetic quantum numbers. The application of these methods to Koopmans and satellite ionizations of N{sub 2} and CO (with the ambiguity due to finite basis sets eliminated by extrapolation) has shown that IP-EOM-CCSD frequently accounts for orbital relaxation inadequately and displays errors exceeding a couple of eV. However, these errors can be systematically reduced to tenths or even hundredths of an eV by IP-EOM-CCSDT or CCSDTQ. Comparison of spectroscopic parameters of the FH{sup +} and NH{sup +} radicals between IP-EOM-CC and experiments has also underscored the importance of higher-order IP-EOM-CC treatments. For instance, the harmonic frequencies of the {tilde A} {sup 2}{Sigma}{sup -} state of NH{sup +}+ are predicted to be 1285, 1723, and 1705 cm{sup -1} by IP-EOM-CCSD, CCSDT, and CCSDTQ, respectively, as compared to the observed value of 1707 cm{sup -1}. The small adiabatic energy separation (observed 0.04 eV) between the {tilde X} {sup 2}II and {tilde a} {sup 4}{sigma}{sup -} states of NH{sup +} also requires IP-EOM-CCSDTQ for a quantitative

  6. Quantum chemical approach in the description of the amphiphile clusterization at the air/liquid and liquid/liquid interfaces with phase nature accounting. I. Aliphatic normal alcohols at the air/water interface.

    PubMed

    Vysotsky, Yuri B; Belyaeva, Elena A; Kartashynska, Elena S; Fainerman, Valentine B; Smirnova, Natalia A

    2015-02-19

    A new model based on the quantum chemical approach is proposed to describe structural and thermodynamic parameters of clusterization for substituted alkanes at the air/liquid and liquid/liquid interfaces. The new model by the authors, unlike the previous one, proposes an explicit account of the liquid phase (phases) influence on the parameters of monomers, clusters and monolayers of substituted alkanes at the regarded interface. The calculations were carried out in the frameworks of the quantum chemical semiempirical PM3 method (Mopac 2012), using the COSMO procedure. The new model was tested in the calculations of the clusterization parameters of fatty alcohols under the standard conditions at the air/water interface. The enthalpy, Gibbs' energy and absolute entropy of formation for alcohol monomers alongside with clusterization parameters for the cluster series including the monolayer at air/water interface were calculated. In our calculations the sinkage of monomers, molecules in clusters and monolayers was varied from 1 up to 5 methylene groups. Thermodynamic parameters calculated using the proposed model for the alcohol monolayers are in a good agreement with the corresponding experimental data. However, the proposed model cannot define the most energetically preferable immersion of the monolayer molecules in the water phase. PMID:25640463

  7. Negativity and Quantum Phase Transition in the Spin Model Using the Quantum Renormalization-group Method

    NASA Astrophysics Data System (ADS)

    Sun, Wen-Yang; Xu, Shuai; Liu, Cheng-Cheng; Ye, Liu

    2016-05-01

    In this paper, we study the anisotropy parameter and Dzyaloshinskii-Moriya (DM) interaction on negativity and quantum phase transition (QPT) by using the quantum renormalization-group (QRG) method in the spin model. In our model, the anisotropy parameter and DM interaction can influence the phase diagrams. Negativity can develop two different values which separated two phases i.e. Spin-fluid phase and the Néel phase with the number of QRG iterations increased, and can obviously exhibit QPT at the critical point. Then, we find that negativity of particles 1, 3 throughout is less than negativity of particles 1, 2 or particles 2, 3. Because of information between the three particle distributions, please see the conclusion. We find that the negativity difference value ( S) can also clearly detect QPT at the critical point. Most importantly, the maximum S max become more and more close to the critical point. So S max can be used as a criterion of the quantum phase transition occurrence when the spin chain is infinity ( N → ∞).

  8. A short course on quantum mechanics and methods of quantization

    NASA Astrophysics Data System (ADS)

    Ercolessi, Elisa

    2015-07-01

    These notes collect the lectures given by the author to the "XXIII International Workshop on Geometry and Physics" held in Granada (Spain) in September 2014. The first part of this paper aims at introducing a mathematical oriented reader to the realm of Quantum Mechanics (QM) and then to present the geometric structures that underline the mathematical formalism of QM which, contrary to what is usually done in Classical Mechanics (CM), are usually not taught in introductory courses. The mathematics related to Hilbert spaces and Differential Geometry are assumed to be known by the reader. In the second part, we concentrate on some quantization procedures, that are founded on the geometric structures of QM — as we have described them in the first part — and represent the ones that are more operatively used in modern theoretical physics. We will discuss first the so-called Coherent State Approach which, mainly complemented by "Feynman Path Integral Technique", is the method which is most widely used in quantum field theory. Finally, we will describe the "Weyl Quantization Approach" which is at the origin of modern tomographic techniques, originally used in optics and now in quantum information theory.

  9. Grinding Wheel Condition Monitoring with Hidden Markov Model-Based Clustering Methods

    SciTech Connect

    Liao, T. W.; Hua, G; Qu, Jun; Blau, Peter Julian

    2006-01-01

    Hidden Markov model (HMM) is well known for sequence modeling and has been used for condition monitoring. However, HMM-based clustering methods are developed only recently. This article proposes a HMM-based clustering method for monitoring the condition of grinding wheel used in grinding operations. The proposed method first extract features from signals based on discrete wavelet decomposition using a moving window approach. It then generates a distance (dissimilarity) matrix using HMM. Based on this distance matrix several hierarchical and partitioning-based clustering algorithms are applied to obtain clustering results. The proposed methodology was tested with feature sequences extracted from acoustic emission signals. The results show that clustering accuracy is dependent upon cutting condition. Higher material removal rate seems to produce more discriminatory signals/features than lower material removal rate. The effect of window size, wavelet decomposition level, wavelet basis, clustering algorithm, and data normalization were also studied.

  10. Evidence of magnetic clusters in the disordered ferromagnet Ni-V close to the quantum critical concentration

    NASA Astrophysics Data System (ADS)

    Wang, Ruizhe; Ubaid-Kassis, S.; Schroeder, A.; Baker, P. J.; Pratt, F. L.; Blundell, S. J.; Lancaster, T.; Franke, I.; Moeller, J. S.; Vojta, T.

    2015-03-01

    We report the results of muon spin relaxation (μSR) experiments in zero field (ZF) and transverse field (TF) as well as magnetization (M) data of Ni1-xVx close to the critical vanadium concentration xc ~ 11 . 6 % where the onset of the ferromagnetic (FM) order is suppressed. This material features a prototypical disordered quantum phase transition (QPT) as seen in the temperature (T) and magnetic field (H) dependence of M (H , T) . In the paramagnetic phase (PM) above xc, M (H , T) is well described by non-universal power laws characterized by an exponent α (x -xc) , establishing a quantum Griffiths phase. Here, we focus on the FM side of the QPT below xc. After subtracting the spontaneous magnetization M0, we find that M (H , T) -M0 also follows a power law in H at low T with an analogous non-universal exponent α (xc - x) . This is the first evidence of a quantum Griffiths phase within the FM phase in this disordered alloy. μSR in ZF recognized a broad field distribution below xc as evidence of magnetic spatial inhomogeneities in the FM phase. Different muon depolarization rates in TF and ZF reveal magnetic clusters already in the PM regime. These observed clusters are important generic ingredients of a disordered QPT. Current: Durham University, U.K.

  11. Generation and entanglement concentration for electron-spin entangled cluster states using charged quantum dots in optical microcavities

    NASA Astrophysics Data System (ADS)

    Zhao, Jie; Zheng, Chun-Hong; Shi, Peng; Ren, Chun-Nian; Gu, Yong-Jian

    2014-07-01

    We present schemes for deterministically generating multi-qubit electron-spin entangled cluster states by the giant circular birefringence, induced by the interface between the spin of a photon and the spin of an electron confined in a quantum dot embedded in a double-sided microcavity. Based on this interface, we construct the controlled phase flip (CPF) gate deterministically which is performed on electron-spin qubits and is the essential component of the cluster-state generation. As one of the universal gates, the CPF gate constructed can also be utilized in achieving scalable quantum computing. Besides, we propose the entanglement concentration protocol to reconstruct a partially entangled cluster state into a maximally entangled one, resorting to the projection measurement on an ancillary photon. By iterating the concentration scheme several times, the maximum success probability can be achieved. The fidelities and experimental feasibilities are analyzed with respect to currently available techniques, indicating that our schemes can work well in both the strong and weak (Purcell) coupling regimes.

  12. Equations of explicitly-correlated coupled-cluster methods.

    PubMed

    Shiozaki, Toru; Kamiya, Muneaki; Hirata, So; Valeev, Edward F

    2008-06-21

    The tensor contraction expressions defining a variety of high-rank coupled-cluster energies and wave functions that include the interelectronic distances (r(12)) explicitly (CC-R12) have been derived with the aid of a newly-developed computerized symbolic algebra smith. Efficient computational sequences to perform these tensor contractions have also been suggested, defining intermediate tensors-some reusable-as a sum of binary tensor contractions. smith can elucidate the index permutation symmetry of intermediate tensors that arise from a Slater-determinant expectation value of any number of excitation, deexcitation and other general second-quantized operators. smith also automates additional algebraic transformation steps specific to R12 methods, i.e. the identification and isolation of the special intermediates that need to be evaluated analytically and the resolution-of-the-identity insertion to facilitate high-dimensional molecular integral computation. The tensor contraction expressions defining the CC-R12 methods including through the connected quadruple excitation operator (CCSDTQ-R12) have been documented and efficient computational sequences have been suggested not just for the ground state but also for excited states via the equation-of-motion formalism (EOM-CC-R12) and for the so-called Lambda equation (Lambda-CC-R12) of the CC analytical gradient theory. Additional equations (the geminal amplitude equation) arise in CC-R12 that need to be solved to determine the coefficients multiplying the r(12)-dependent factors. The operation cost of solving the geminal amplitude equations of rank-k CC-R12 and EOM-CC-R12 (right-hand side) scales as O(n(6)) (k = 2) or O(n(7)) (k > or = 3) with the number of orbitals n and is surpassed by the cost of solving the usual amplitude equations O(n(2k+2)). While the complexity of the geminal amplitude equations of Lambda- and EOM-CC-R12 (left-hand side) nominally scales as O(n(2k+2)), it is less than that of the other O(n(2k

  13. Platinum-ruthenium bimetallic clusters on graphite: a comparison of vapor deposition and electroless deposition methods.

    PubMed

    Galhenage, Randima P; Xie, Kangmin; Diao, Weijian; Tengco, John Meynard M; Seuser, Grant S; Monnier, John R; Chen, Donna A

    2015-11-14

    Bimetallic Pt-Ru clusters have been grown on highly ordered pyrolytic graphite (HOPG) surfaces by vapor deposition and by electroless deposition. These studies help to bridge the material gap between well-characterized vapor deposited clusters and electrolessly deposited clusters, which are better suited for industrial catalyst preparation. In the vapor deposition experiments, bimetallic clusters were formed by the sequential deposition of Pt on Ru or Ru on Pt. Seed clusters of the first metal were grown on HOPG surfaces that were sputtered with Ar(+) to introduce defects, which act as nucleation sites for Pt or Ru. On the unmodified HOPG surface, both Pt and Ru clusters preferentially nucleated at the step edges, whereas on the sputtered surface, clusters with relatively uniform sizes and spatial distributions were formed. Low energy ion scattering experiments showed that the surface compositions of the bimetallic clusters are Pt-rich, regardless of the order of deposition, indicating that the interdiffusion of metals within the clusters is facile at room temperature. Bimetallic clusters on sputtered HOPG were prepared by the electroless deposition of Pt on Ru seed clusters from a Pt(+2) solution using dimethylamine borane as the reducing agent at pH 11 and 40 °C. After exposure to the electroless deposition bath, Pt was selectively deposited on Ru, as demonstrated by the detection of Pt on the surface by XPS, and the increase in the average cluster height without an increase in the number of clusters, indicating that Pt atoms are incorporated into the Ru seed clusters. Electroless deposition of Ru on Pt seed clusters was also achieved, but it should be noted that this deposition method is extremely sensitive to the presence of other metal ions in solution that have a higher reduction potential than the metal ion targeted for deposition. PMID:26018140

  14. Robustness of serial clustering of extra-tropical cyclones to the choice of tracking method

    NASA Astrophysics Data System (ADS)

    Pinto, Joaquim G.; Ulbrich, Sven; Karremann, Melanie K.; Stephenson, David B.; Economou, Theodoros; Shaffrey, Len C.

    2016-04-01

    Cyclone families are a frequent synoptic weather feature in the Euro-Atlantic area in winter. Given appropriate large-scale conditions, the occurrence of such series (clusters) of storms may lead to large socio-economic impacts and cumulative losses. Recent studies analyzing Reanalysis data using single cyclone tracking methods have shown that serial clustering of cyclones occurs on both flanks and downstream regions of the North Atlantic storm track. This study explores the sensitivity of serial clustering to the choice of tracking method. With this aim, the IMILAST cyclone track database based on ERA-interim data is analysed. Clustering is estimated by the dispersion (ratio of variance to mean) of winter (DJF) cyclones passages near each grid point over the Euro-Atlantic area. Results indicate that while the general pattern of clustering is identified for all methods, there are considerable differences in detail. This can primarily be attributed to the differences in the variance of cyclone counts between the methods, which range up to one order of magnitude. Nevertheless, clustering over the Eastern North Atlantic and Western Europe can be identified for all methods and can thus be generally considered as a robust feature. The statistical links between large-scale patterns like the NAO and clustering are obtained for all methods, though with different magnitudes. We conclude that the occurrence of cyclone clustering over the Eastern North Atlantic and Western Europe is largely independent from the choice of tracking method and hence from the definition of a cyclone.

  15. Constrained Path Quantum Monte Carlo Method for Fermion Ground States

    NASA Astrophysics Data System (ADS)

    Zhang, Shiwei; Carlson, J.; Gubernatis, J. E.

    1995-05-01

    We propose a new quantum Monte Carlo algorithm to compute fermion ground-state properties. The ground state is projected from an initial wave function by a branching random walk in an over-complete basis space of Slater determinants. By constraining the determinants according to a trial wave function \\|ΨT>, we remove the exponential decay of signal-to-noise ratio characteristic of the sign problem. The method is variational and is exact if \\|ΨT> is exact. We report results on the two-dimensional Hubbard model up to size 16×16, for various electron fillings and interaction strengths.

  16. Positioning nuclear spins in interacting clusters for quantum technologies and bioimaging

    NASA Astrophysics Data System (ADS)

    Wang, Zhen-Yu; Haase, Jan F.; Casanova, Jorge; Plenio, Martin B.

    2016-05-01

    We propose a method to measure the hyperfine vectors between a nitrogen-vacancy (NV) center and an environment of interacting nuclear spins. Our protocol enables the generation of tunable electron-nuclear coupling Hamiltonians while suppressing unwanted internuclear interactions. In this manner, each nucleus can be addressed and controlled individually, thereby permitting the reconstruction of the individual hyperfine vectors. With this ability the three-dimensional (3D) structure of spin ensembles and spins in biomolecules can be identified without the necessity of varying the direction of applied magnetic fields. We demonstrate examples including the complete reconstruction of an interacting spin cluster in diamond and 3D imaging of all the nuclear spins in a biomolecule.

  17. A Method for Clustering and Cooperation in Wireless Multimedia Sensor Networks

    PubMed Central

    Alaei, Mohammad; Barcelo-Ordinas, Jose M.

    2010-01-01

    Wireless multimedia sensor nodes sense areas that are uncorrelated to the areas covered by radio neighbouring sensors. Thus, node clustering for coordinating multimedia sensing and processing cannot be based on classical sensor clustering algorithms. This paper presents a clustering mechanism for Wireless Multimedia Sensor Networks (WMSNs) based on overlapped Field of View (FoV) areas. Overlapping FoVs in dense networks cause the wasting of power due to redundant area sensing. The main aim of the proposed clustering method is energy conservation and network lifetime prolongation. This objective is achieved through coordination of nodes belonging to the same cluster to perform assigned tasks in a cooperative manner avoiding redundant sensing or processing. A paradigm in this concept, a cooperative scheduling scheme for object detection, is presented based on the proposed clustering method. PMID:22319291

  18. An Empirical Comparison of Variable Standardization Methods in Cluster Analysis.

    ERIC Educational Resources Information Center

    Schaffer, Catherine M.; Green, Paul E.

    1996-01-01

    The common marketing research practice of standardizing the columns of a persons-by-variables data matrix prior to clustering the entities corresponding to the rows was evaluated with 10 large-scale data sets. Results indicate that the column standardization practice may be problematic for some kinds of data that marketing researchers used for…

  19. Quantum Information Splitting of Arbitrary Three-Qubit State by Using Four-Qubit Cluster State and GHZ-State

    NASA Astrophysics Data System (ADS)

    Li, Dong-fen; Wang, Rui-jin; Zhang, Feng-li

    2014-09-01

    A scheme is proposed for quantum information splitting of arbitrary three-qubit state by using four-qubit cluster state and GHZ state as quantum channel. In the scenario, assume that the sender is called Alice, the receiver is called Bob and the controller id called Charlie. First of all, Alice performs Bell-state measurements on her qubit paris (A, 1), (B, 3), (C, 5), respectively. And then tells Charlie and Bob measure results via a classical channel. It is impossible for Bob to reconstruct the original state with local operation; if Charlie allows Bob to reconstruct the original states, he needs to perform a single particle measurement on his particle and tells Bob the results. According to the information from Alice and Charlie, Bob can reconstruct the original state with an appropriate unitary operation of his qubits 2, 4, 6.We also consider the problem of security attacks .This protocol is considered to be secure.

  20. Quantum Information Splitting of Arbitrary Three-Qubit State by Using Four-Qubit Cluster State and GHZ-State

    NASA Astrophysics Data System (ADS)

    Li, Dong-fen; Wang, Rui-jin; Zhang, Feng-li

    2015-04-01

    A scheme is proposed for quantum information splitting of arbitrary three-qubit state by using four-qubit cluster state and GHZ state as quantum channel. In the scenario, assume that the sender is called Alice, the receiver is called Bob and the controller id called Charlie. First of all, Alice performs Bell-state measurements on her qubit paris (A, 1), (B, 3), (C, 5), respectively. And then tells Charlie and Bob measure results via a classical channel. It is impossible for Bob to reconstruct the original state with local operation; if Charlie allows Bob to reconstruct the original states, he needs to perform a single particle measurement on his particle and tells Bob the results. According to the information from Alice and Charlie, Bob can reconstruct the original state with an appropriate unitary operation of his qubits 2, 4, 6.We also consider the problem of security attacks .This protocol is considered to be secure.

  1. Hydrogen cluster/network in tobermorite as studied by multiple-quantum spin counting {sup 1}H NMR

    SciTech Connect

    Mogami, Yuuki; Yamazaki, Satoru; Matsuno, Shinya; Matsui, Kunio; Noda, Yasuto; Takegoshi, K.

    2014-12-15

    Proton multiple-quantum (MQ) spin-counting experiment has been employed to study arrangement of hydrogen atoms in 9 Å/11 Å natural/synthetic tobermorites. Even though all tobermorite samples give similar characterless, broad static-powder {sup 1}H NMR spectra, their MQ spin-counting spectra are markedly different; higher quanta in 11 Å tobermorite do not grow with the MQ excitation time, while those in 9 Å one do. A statistical analysis of the MQ results recently proposed [26] is applied to show that hydrogens align in 9 Å tobermorite one dimensionally, while in 11 Å tobermorite they exist as a cluster of 5–8 hydrogen atoms.

  2. Large Scale Electronic Structure Calculations using Quantum Chemistry Methods

    NASA Astrophysics Data System (ADS)

    Scuseria, Gustavo E.

    1998-03-01

    This talk will address our recent efforts in developing fast, linear scaling electronic structure methods for large scale applications. Of special importance is our fast multipole method( M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271), 51 (1996). (FMM) for achieving linear scaling for the quantum Coulomb problem (GvFMM), the traditional bottleneck in quantum chemistry calculations based on Gaussian orbitals. Fast quadratures(R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257), 213 (1996). combined with methods that avoid the Hamiltonian diagonalization( J. M. Millam and G. E. Scuseria, J. Chem. Phys. 106), 5569 (1997) have resulted in density functional theory (DFT) programs that can be applied to systems containing many hundreds of atoms and ---depending on computational resources or level of theory-- to many thousands of atoms.( A. D. Daniels, J. M. Millam and G. E. Scuseria, J. Chem. Phys. 107), 425 (1997). Three solutions for the diagonalization bottleneck will be analyzed and compared: a conjugate gradient density matrix search (CGDMS), a Hamiltonian polynomial expansion of the density matrix, and a pseudo-diagonalization method. Besides DFT, our near-field exchange method( J. C. Burant, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 105), 8969 (1996). for linear scaling Hartree-Fock calculations will be discussed. Based on these improved capabilities, we have also developed programs to obtain vibrational frequencies (via analytic energy second derivatives) and excitation energies (through time-dependent DFT) of large molecules like porphyn or C_70. Our GvFMM has been extended to periodic systems( K. N. Kudin and G. E. Scuseria, Chem. Phys. Lett., in press.) and progress towards a Gaussian-based DFT and HF program for polymers and solids will be reported. Last, we will discuss our progress on a Laplace-transformed \\cal O(N^2) second-order pertubation theory (MP2) method.

  3. An extended affinity propagation clustering method based on different data density types.

    PubMed

    Zhao, XiuLi; Xu, WeiXiang

    2015-01-01

    Affinity propagation (AP) algorithm, as a novel clustering method, does not require the users to specify the initial cluster centers in advance, which regards all data points as potential exemplars (cluster centers) equally and groups the clusters totally by the similar degree among the data points. But in many cases there exist some different intensive areas within the same data set, which means that the data set does not distribute homogeneously. In such situation the AP algorithm cannot group the data points into ideal clusters. In this paper, we proposed an extended AP clustering algorithm to deal with such a problem. There are two steps in our method: firstly the data set is partitioned into several data density types according to the nearest distances of each data point; and then the AP clustering method is, respectively, used to group the data points into clusters in each data density type. Two experiments are carried out to evaluate the performance of our algorithm: one utilizes an artificial data set and the other uses a real seismic data set. The experiment results show that groups are obtained more accurately by our algorithm than OPTICS and AP clustering algorithm itself. PMID:25685144

  4. Monotonically convergent optimization in quantum control using Krotov's method

    SciTech Connect

    Reich, Daniel M.; Koch, Christiane P.; Ndong, Mamadou

    2012-03-14

    The non-linear optimization method developed by A. Konnov and V. Krotov [Autom. Remote Cont. (Engl. Transl.) 60, 1427 (1999)] has been used previously to extend the capabilities of optimal control theory from the linear to the non-linear Schroedinger equation [S. E. Sklarz and D. J. Tannor, Phys. Rev. A 66, 053619 (2002)]. Here we show that based on the Konnov-Krotov method, monotonically convergent algorithms are obtained for a large class of quantum control problems. It includes, in addition to nonlinear equations of motion, control problems that are characterized by non-unitary time evolution, nonlinear dependencies of the Hamiltonian on the control, time-dependent targets, and optimization functionals that depend to higher than second order on the time-evolving states. We furthermore show that the nonlinear (second order) contribution can be estimated either analytically or numerically, yielding readily applicable optimization algorithms. We demonstrate monotonic convergence for an optimization functional that is an eighth-degree polynomial in the states. For the ''standard'' quantum control problem of a convex final-time functional, linear equations of motion and linear dependency of the Hamiltonian on the field, the second-order contribution is not required for monotonic convergence but can be used to speed up convergence. We demonstrate this by comparing the performance of first- and second-order algorithms for two examples.

  5. A NEW METHOD TO QUANTIFY X-RAY SUBSTRUCTURES IN CLUSTERS OF GALAXIES

    SciTech Connect

    Andrade-Santos, Felipe; Lima Neto, Gastao B.; Lagana, Tatiana F.

    2012-02-20

    We present a new method to quantify substructures in clusters of galaxies, based on the analysis of the intensity of structures. This analysis is done in a residual image that is the result of the subtraction of a surface brightness model, obtained by fitting a two-dimensional analytical model ({beta}-model or Sersic profile) with elliptical symmetry, from the X-ray image. Our method is applied to 34 clusters observed by the Chandra Space Telescope that are in the redshift range z in [0.02, 0.2] and have a signal-to-noise ratio (S/N) greater than 100. We present the calibration of the method and the relations between the substructure level with physical quantities, such as the mass, X-ray luminosity, temperature, and cluster redshift. We use our method to separate the clusters in two sub-samples of high- and low-substructure levels. We conclude, using Monte Carlo simulations, that the method recuperates very well the true amount of substructure for small angular core radii clusters (with respect to the whole image size) and good S/N observations. We find no evidence of correlation between the substructure level and physical properties of the clusters such as gas temperature, X-ray luminosity, and redshift; however, analysis suggest a trend between the substructure level and cluster mass. The scaling relations for the two sub-samples (high- and low-substructure level clusters) are different (they present an offset, i.e., given a fixed mass or temperature, low-substructure clusters tend to be more X-ray luminous), which is an important result for cosmological tests using the mass-luminosity relation to obtain the cluster mass function, since they rely on the assumption that clusters do not present different scaling relations according to their dynamical state.

  6. Random Sampling of Quantum States: a Survey of Methods. And Some Issues Regarding the Overparametrized Method

    NASA Astrophysics Data System (ADS)

    Maziero, Jonas

    2015-12-01

    The numerical generation of random quantum states (RQS) is an important procedure for investigations in quantum information science. Here, we review some methods that may be used for performing that task. We start by presenting a simple procedure for generating random state vectors, for which the main tool is the random sampling of unbiased discrete probability distributions (DPD). Afterwards, the creation of random density matrices is addressed. In this context, we first present the standard method, which consists in using the spectral decomposition of a quantum state for getting RQS from random DPDs and random unitary matrices. In the sequence, the Bloch vector parametrization method is described. This approach, despite being useful in several instances, is not in general convenient for RQS generation. In the last part of the article, we regard the overparametrized method (OPM) and the related Ginibre and Bures techniques. The OPM can be used to create random positive semidefinite matrices with unit trace from randomly produced general complex matrices in a simple way that is friendly for numerical implementations. We consider a physically relevant issue related to the possible domains that may be used for the real and imaginary parts of the elements of such general complex matrices. Subsequently, a too fast concentration of measure in the quantum state space that appears in this parametrization is noticed.

  7. Computation of Spectroscopic Factors with the Coupled-Cluster Method

    SciTech Connect

    Jensen, O.; Hagen, Gaute; Papenbrock, T.; Dean, David Jarvis; Vaagen, J. S.

    2010-01-01

    We present a calculation of spectroscopic factors within coupled-cluster theory. Our derivation of algebraic equations for the one-body overlap functions are based on coupled-cluster equation-of-motion solutions for the ground and excited states of the doubly magic nucleus with mass number A and the odd-mass neighbor with mass A-1. As a proof-of-principle calculation, we consider ^{16}O and the odd neighbors ^{15}O and ^{15}N, and compute the spectroscopic factor for nucleon removal from ^{16}O. We employ a renormalized low-momentum interaction of the V_{low-k} type derived from a chiral interaction at next-to-next-to-next-to-leading order. We study the sensitivity of our results by variation of the momentum cutoff, and then discuss the treatment of the center of mass.

  8. Method for quantum-jump continuous-time quantum error correction

    NASA Astrophysics Data System (ADS)

    Hsu, Kung-Chuan; Brun, Todd A.

    2016-02-01

    Continuous-time quantum error correction (CTQEC) is a technique for protecting quantum information against decoherence, where both the decoherence and error correction processes are considered continuous in time. Given any [[n ,k ,d

  9. Method of precisely modifying predetermined surface layers of a workpiece by cluster ion impact therewith

    DOEpatents

    Friedman, L.; Beuhler, R.J.; Matthew, M.W.; Ledbetter, M.

    1984-06-25

    A method of precisely modifying a selected area of a workpiece by producing a beam of charged cluster ions that is narrowly mass selected to a predetermined mean size of cluster ions within a range of 25 to 10/sup 6/ atoms per cluster ion, and accelerated in a beam to a critical velocity. The accelerated beam is used to impact a selected area of an outer surface of the workpiece at a preselected rate of impacts of cluster ions/cm/sup 2//sec in order to effect a precise modification in that selected area of the workpiece.

  10. Method of precisely modifying predetermined surface layers of a workpiece by cluster ion impact therewith

    DOEpatents

    Friedman, Lewis; Buehler, Robert J.; Matthew, Michael W.; Ledbetter, Myron

    1985-01-01

    A method of precisely modifying a selected area of a workpiece by producing a beam of charged cluster ions that is narrowly mass selected to a predetermined mean size of cluster ions within a range of 25 to 10.sup.6 atoms per cluster ion, and accelerated in a beam to a critical velocity. The accelerated beam is used to impact a selected area of an outer surface of the workpiece at a preselected rate of impacts of cluster ions/cm.sup.2 /sec. in order to effect a precise modification in that selected area of the workpiece.

  11. Network color management system using a cluster dividing method

    NASA Astrophysics Data System (ADS)

    Nichogi, Mutsuko; Kanamori, Katsuhiro

    2001-12-01

    Recently the color reproduction of the real objects is becoming more and more important in the field of telemedicine and internet shopping. To reproduce the object's color under the various conditions, the surface spectral reflectance has to be estimated. In this paper we present the novel way to estimate it using conventional 3- band digital camera. Usually the precise estimation of the spectra from the 3-band image is very difficult, as it has metameric black and the simple camera model is not suitable. To improve the estimation accuracy, we propose dividing color space in to clusters and estimating spectra using different model parameters at each cluster. Clusters are set corresponding to the major objects in camera images. Next the estimated spectral image is reproduced on the monitor. When luminance and color temperature of the specified viewing illuminant and the monitor are different, the subject hardly perceives the object's real color. Therefore the image is converted using CIECAM97s. This paper shows the results of simulation using the image of enlarged human's mouth assuming remote consulting with dental clinic. In this system, a dentist can perceive the real color of patient's gums and teeth on the monitor.

  12. Ruling the Universe: An Improved Method for Measuring the Hubble Constant with Galaxy Clusters

    NASA Astrophysics Data System (ADS)

    Hallman, E. J.; Burns, J. O.; Motl, P. M.; Norman, M. L.

    2005-12-01

    We present a new method of calculating the value of the Hubble constant (H0) from X-ray/SZE observations of clusters of galaxies. Values of H0 reported from cluster observations are systematically low compared to other methods. We show using a large sample of numerically simulated clusters placed at a variety of redshifts that the typically used method of calculating H0, which assumes the cluster gas to be isothermal, results in a 20-30% underestimate of the mean value. This new method, which assumes the cluster gas temperature has a radial dependence described by a universal temperature profile (UTP), results in a value much closer to the true value of H0, the mean is a 3-8% overestimate. The new method also has greatly reduced scatter about the mean for all the clusters in the simulated catalog compared to the isothermal method. Our new method requires no additional observational effort compared to the traditional technique. This simple change in the analysis of the cluster data results in values of H0 which are consistent with other observations.

  13. A noniterative asymmetric triple excitation correction for the density-fitted coupled-cluster singles and doubles method: Preliminary applications.

    PubMed

    Bozkaya, Uğur

    2016-04-14

    An efficient implementation of the asymmetric triples correction for the coupled-cluster singles and doubles [ΛCCSD(T)] method [S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 5243 (1998); T. D. Crawford and J. F. Stanton, Int. J. Quantum Chem. 70, 601 (1998)] with the density-fitting [DF-ΛCCSD(T)] approach is presented. The computational time for the DF-ΛCCSD(T) method is compared with that of ΛCCSD(T). Our results demonstrate that the DF-ΛCCSD(T) method provide substantially lower computational costs than ΛCCSD(T). Further application results show that the ΛCCSD(T) and DF-ΛCCSD(T) methods are very beneficial for the study of single bond breaking problems as well as noncovalent interactions and transition states. We conclude that ΛCCSD(T) and DF-ΛCCSD(T) are very promising for the study of challenging chemical systems, where the coupled-cluster singles and doubles with perturbative triples method fails. PMID:27083709

  14. A noniterative asymmetric triple excitation correction for the density-fitted coupled-cluster singles and doubles method: Preliminary applications

    NASA Astrophysics Data System (ADS)

    Bozkaya, Uǧur

    2016-04-01

    An efficient implementation of the asymmetric triples correction for the coupled-cluster singles and doubles [ΛCCSD(T)] method [S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 5243 (1998); T. D. Crawford and J. F. Stanton, Int. J. Quantum Chem. 70, 601 (1998)] with the density-fitting [DF-ΛCCSD(T)] approach is presented. The computational time for the DF-ΛCCSD(T) method is compared with that of ΛCCSD(T). Our results demonstrate that the DF-ΛCCSD(T) method provide substantially lower computational costs than ΛCCSD(T). Further application results show that the ΛCCSD(T) and DF-ΛCCSD(T) methods are very beneficial for the study of single bond breaking problems as well as noncovalent interactions and transition states. We conclude that ΛCCSD(T) and DF-ΛCCSD(T) are very promising for the study of challenging chemical systems, where the coupled-cluster singles and doubles with perturbative triples method fails.

  15. A method of using cluster analysis to study statistical dependence in multivariate data

    NASA Technical Reports Server (NTRS)

    Borucki, W. J.; Card, D. H.; Lyle, G. C.

    1975-01-01

    A technique is presented that uses both cluster analysis and a Monte Carlo significance test of clusters to discover associations between variables in multidimensional data. The method is applied to an example of a noisy function in three-dimensional space, to a sample from a mixture of three bivariate normal distributions, and to the well-known Fisher's Iris data.

  16. Clustering Methods; Part IV of Scientific Report No. ISR-18, Information Storage and Retrieval...

    ERIC Educational Resources Information Center

    Cornell Univ., Ithaca, NY. Dept. of Computer Science.

    Two papers are included as Part Four of this report on Salton's Magical Automatic Retriever of Texts (SMART) project report. The first paper: "A Controlled Single Pass Classification Algorithm with Application to Multilevel Clustering" by D. B. Johnson and J. M. Laferente presents a single pass clustering method which compares favorably with more…

  17. A solvothermal method for synthesizing monolayer protected amorphous calcium carbonate clusters.

    PubMed

    Sun, Shengtong; Gebauer, Denis; Cölfen, Helmut

    2016-05-19

    A solvothermal method was developed for synthesizing organic monolayer protected amorphous calcium carbonate clusters using 10,12-pentacosadiynoic acid as ligand, ethanol as solvent and NaHCO3 decomposition as CO2 source, which can be extended to synthesize other monolayer protected mineral clusters. PMID:27161807

  18. A Comparison of Single Sample and Bootstrap Methods to Assess Mediation in Cluster Randomized Trials

    ERIC Educational Resources Information Center

    Pituch, Keenan A.; Stapleton, Laura M.; Kang, Joo Youn

    2006-01-01

    A Monte Carlo study examined the statistical performance of single sample and bootstrap methods that can be used to test and form confidence interval estimates of indirect effects in two cluster randomized experimental designs. The designs were similar in that they featured random assignment of clusters to one of two treatment conditions and…

  19. New variable stars in open clusters. I. Methods and results for 20 open clusters

    NASA Astrophysics Data System (ADS)

    Paunzen, E.; Zwintz, K.; Maitzen, H. M.; Pintado, O. I.; Rode-Paunzen, M.

    2004-04-01

    We present high precision CCD photometry of 1791 objects in 20 open clusters with an age of 10 Myr to 1 Gyr. These observations were performed within the Δ a photometric system which is primarily used to detect chemically peculiar stars of the upper main sequence. Time bases range from 30 min up to 60 days with data from several nights. We describe the time series analysis reaching a detection limit of down to 0.006 mag for apparent variability. In total, we have detected 35 variable objects of which four are not members of their corresponding clusters. The variables cover the entire Hertzsprung-Russell diagram, hence they are interesting targets for follow-up observations. Based on observations obtained at Complejo Astronómico el Leoncito (CASLEO), operated under the agreement between the Consejo Nacional de Investigaciones Científicas y Técnicas de la República Argentina and the National Universities of La Plata, Córdoba y San Juan; ESO-La Silla and UTSO-Las Campanas.

  20. Quantum Simulations of Solvated Biomolecules Using Hybrid Methods

    NASA Astrophysics Data System (ADS)

    Hodak, Miroslav

    2009-03-01

    One of the most important challenges in quantum simulations on biomolecules is efficient and accurate inclusion of the solvent, because the solvent atoms usually outnumber those in the biomolecule of interest. We have developed a hybrid method that allows for explicit quantum-mechanical treatment of the solvent at low computational cost. In this method, Kohn-Sham (KS) density functional theory (DFT) is combined with an orbital-free (OF) DFT. Kohn-Sham (KS) DFT is used to describe the biomolecule and its first solvation shells, while the orbital-free (OF) DFT is employed for the rest of the solvent. The OF part is fully O(N) and capable of handling 10^5 solvent molecules on current parallel supercomputers, while taking only ˜ 10 % of the total time. The compatibility between the KS and OF DFT methods enables seamless integration between the two. In particular, the flow of solvent molecules across the KS/OF interface is allowed and the total energy is conserved. As the first large-scale applications, the hybrid method has been used to investigate the binding of copper ions to proteins involved in prion (PrP) and Parkinson's diseases. Our results for the PrP, which causes mad cow disease when misfolded, resolve a contradiction found in experiments, in which a stronger binding mode is replaced by a weaker one when concentration of copper ions is increased, and show how it can act as a copper buffer. Furthermore, incorporation of copper stabilizes the structure of the full-length PrP, suggesting its protective role in prion diseases. For alpha-synuclein, a Parkinson's disease (PD) protein, we show that Cu binding modifies the protein structurally, making it more susceptible to misfolding -- an initial step in the onset of PD. In collaboration with W. Lu, F. Rose and J. Bernholc.

  1. An Algebraic Method for Exploring Quantum Monodromy and Quantum Phase Transitions in Non-Rigid Molecules

    NASA Astrophysics Data System (ADS)

    Larese, D.; Iachello, F.

    2011-06-01

    A simple algebraic Hamiltonian has been used to explore the vibrational and rotational spectra of the skeletal bending modes of HCNO, BrCNO, NCNCS, and other ``floppy`` (quasi-linear or quasi-bent) molecules. These molecules have large-amplitude, low-energy bending modes and champagne-bottle potential surfaces, making them good candidates for observing quantum phase transitions (QPT). We describe the geometric phase transitions from bent to linear in these and other non-rigid molecules, quantitatively analysing the spectroscopy signatures of ground state QPT, excited state QPT, and quantum monodromy.The algebraic framework is ideal for this work because of its small calculational effort yet robust results. Although these methods have historically found success with tri- and four-atomic molecules, we now address five-atomic and simple branched molecules such as CH_3NCO and GeH_3NCO. Extraction of potential functions is completed for several molecules, resulting in predictions of barriers to linearity and equilibrium bond angles.

  2. Generalized directed loop method for quantum Monte Carlo simulations.

    PubMed

    Alet, Fabien; Wessel, Stefan; Troyer, Matthias

    2005-03-01

    Efficient quantum Monte Carlo update schemes called directed loops have recently been proposed, which improve the efficiency of simulations of quantum lattice models. We propose to generalize the detailed balance equations at the local level during the loop construction by accounting for the matrix elements of the operators associated with open world-line segments. Using linear programming techniques to solve the generalized equations, we look for optimal construction schemes for directed loops. This also allows for an extension of the directed loop scheme to general lattice models, such as high-spin or bosonic models. The resulting algorithms are bounce free in larger regions of parameter space than the original directed loop algorithm. The generalized directed loop method is applied to the magnetization process of spin chains in order to compare its efficiency to that of previous directed loop schemes. In contrast to general expectations, we find that minimizing bounces alone does not always lead to more efficient algorithms in terms of autocorrelations of physical observables, because of the nonuniqueness of the bounce-free solutions. We therefore propose different general strategies to further minimize autocorrelations, which can be used as supplementary requirements in any directed loop scheme. We show by calculating autocorrelation times for different observables that such strategies indeed lead to improved efficiency; however, we find that the optimal strategy depends not only on the model parameters but also on the observable of interest. PMID:15903632

  3. New method of applying conformal group to quantum fields

    NASA Astrophysics Data System (ADS)

    Han, Lei; Wang, Hai-Jun

    2015-09-01

    Most of previous work on applying the conformal group to quantum fields has emphasized its invariant aspects, whereas in this paper we find that the conformal group can give us running quantum fields, with some constants, vertex and Green functions running, compatible with the scaling properties of renormalization group method (RGM). We start with the renormalization group equation (RGE), in which the differential operator happens to be a generator of the conformal group, named dilatation operator. In addition we link the operator/spatial representation and unitary/spinor representation of the conformal group by inquiring a conformal-invariant interaction vertex mimicking the similar process of Lorentz transformation applied to Dirac equation. By this kind of application, we find out that quite a few interaction vertices are separately invariant under certain transformations (generators) of the conformal group. The significance of these transformations and vertices is explained. Using a particular generator of the conformal group, we suggest a new equation analogous to RGE which may lead a system to evolve from asymptotic regime to nonperturbative regime, in contrast to the effect of the conventional RGE from nonperturbative regime to asymptotic regime. Supported by NSFC (91227114)

  4. A two-stage method for microcalcification cluster segmentation in mammography by deformable models

    SciTech Connect

    Arikidis, N.; Kazantzi, A.; Skiadopoulos, S.; Karahaliou, A.; Costaridou, L.; Vassiou, K.

    2015-10-15

    Purpose: Segmentation of microcalcification (MC) clusters in x-ray mammography is a difficult task for radiologists. Accurate segmentation is prerequisite for quantitative image analysis of MC clusters and subsequent feature extraction and classification in computer-aided diagnosis schemes. Methods: In this study, a two-stage semiautomated segmentation method of MC clusters is investigated. The first stage is targeted to accurate and time efficient segmentation of the majority of the particles of a MC cluster, by means of a level set method. The second stage is targeted to shape refinement of selected individual MCs, by means of an active contour model. Both methods are applied in the framework of a rich scale-space representation, provided by the wavelet transform at integer scales. Segmentation reliability of the proposed method in terms of inter and intraobserver agreements was evaluated in a case sample of 80 MC clusters originating from the digital database for screening mammography, corresponding to 4 morphology types (punctate: 22, fine linear branching: 16, pleomorphic: 18, and amorphous: 24) of MC clusters, assessing radiologists’ segmentations quantitatively by two distance metrics (Hausdorff distance—HDIST{sub cluster}, average of minimum distance—AMINDIST{sub cluster}) and the area overlap measure (AOM{sub cluster}). The effect of the proposed segmentation method on MC cluster characterization accuracy was evaluated in a case sample of 162 pleomorphic MC clusters (72 malignant and 90 benign). Ten MC cluster features, targeted to capture morphologic properties of individual MCs in a cluster (area, major length, perimeter, compactness, and spread), were extracted and a correlation-based feature selection method yielded a feature subset to feed in a support vector machine classifier. Classification performance of the MC cluster features was estimated by means of the area under receiver operating characteristic curve (Az ± Standard Error) utilizing

  5. Hydrogen-bonded structures of pyrrole-solvent clusters: Infrared cavity ringdown spectroscopy and quantum chemical calculations

    NASA Astrophysics Data System (ADS)

    Matsumoto, Yoshiteru; Honma, Kenji

    2009-02-01

    The hydrogen-bonded structures of pyrrole-solvent (H2O,CH3OH,C2H5OH) binary clusters were studied by the combination of experimental and theoretical techniques. Infrared cavity ringdown spectroscopy was applied to observe the NH and OH stretching vibrations of the clusters. The structures, binding energies, and normal modes of the binary clusters were obtained by quantum chemical calculations of the MP2/6-31+G(d,p) and B3LYP/6-311+G(d,p) levels. For the 1:1 clusters of pyrrole-H2O, pyrrole-CH3OH, and pyrrole-C2H5OH, the hydrogen-bonded NH stretching vibrations were observed at 3448, 3414, and 3408 cm-1, respectively. They were redshifted from the NH stretching vibration of the pyrrole monomer, and the amounts of the redshift were proportional to the proton affinities of the solvent molecules. MP2 level calculations revealed that the σ-type (NH⋯O) hydrogen-bonded structures had 7.6-9.0 kJ/mol larger binding energies than the π-type structures (OH⋯π electron cloud of pyrrole), and that the vibrational frequencies of the σ-type structures are consistent with the observed spectra. In addition to the 1:1 clusters, the NH or OH stretching vibrations of pyrrole-CH3OH binary clusters were observed at 3432 and 3549 cm-1. Among three optimized structures of the pyrrole-(CH3OH)2, the σ-π bridge pyrrole-(CH3OH)2 provided a reasonable agreement between the observed and calculated vibrational frequencies. For the pyrrole-H2O binary clusters, three new bands were observed at 3414, 3435, and 3541 cm-1. These bands are consistent with the calculated NH and OH stretching vibrations of the (pyrrole)2-H2O cluster, which has a closed cyclic hydrogen-bonded structure.

  6. Performance Optimization of Tensor Contraction Expressions for Many Body Methods in Quantum Chemistry

    SciTech Connect

    Krishnamoorthy, Sriram; Bernholdt, David E; Pitzer, R. M.; Sadayappan, Ponnuswamy

    2009-01-01

    Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the coupled cluster method. This paper addresses two complementary aspects of performance optimization of such tensor contraction expressions. Transformations using algebraic properties of commutativity and associativity can be used to significantly decrease the number of arithmetic operations required for evaluation of these expressions. The identification of common subexpressions among a set of tensor contraction expressions can result in a reduction of the total number of operations required to evaluate the tensor contractions. The first part of the paper describes an effective algorithm for operation minimization with common subexpression identification and demonstrates its effectiveness on tensor contraction expressions for coupled cluster equations. The second part of the paper highlights the importance of data layout transformation in the optimization of tensor contraction computations on modern processors. A number of considerations, such as minimization of cache misses and utilization of multimedia vector instructions, are discussed. A library for efficient index permutation of multidimensional tensors is described, and experimental performance data is provided that demonstrates its effectiveness.

  7. Performance Optimization of Tensor Contraction Expressions for Many Body Methods in Quantum Chemistry

    SciTech Connect

    Hartono, Albert; Lu, Qingda; henretty, thomas; Krishnamoorthy, Sriram; zhang, huaijian; Baumgartner, Gerald; Bernholdt, David E.; Nooijen, Marcel; Pitzer, Russell M.; Ramanujam, J.; Sadayappan, Ponnuswamy

    2009-11-12

    Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the coupled cluster method. This paper addresses two complementary aspects of performance optimization of such tensor contraction expressions. Transformations using algebraic properties of commutativity and associativity can be used to significantly decrease the number of arithmetic operations required for evaluation of these expressions. The identification of common subexpressions among a set of tensor contraction expressions can result in a reduction of the total number of operations required to evaluate the tensor contractions. The first part of the paper describes an effective algorithm for operation minimization with common subexpression identification and demonstrates its effectiveness on tensor contraction expressions for coupled cluster equations. The second part of the paper highlights the importance of data layout transformation in the optimization of tensor contraction computations on modern processors. A number of considerations such as minimization of cache misses and utilization of multimedia vector instructions are discussed. A library for efficient index permutation of multi-dimensional tensors is described and experimental performance data is provided that demonstrates its effectiveness.

  8. Performance optimization of tensor contraction expressions for many-body methods in quantum chemistry.

    PubMed

    Hartono, Albert; Lu, Qingda; Henretty, Thomas; Krishnamoorthy, Sriram; Zhang, Huaijian; Baumgartner, Gerald; Bernholdt, David E; Nooijen, Marcel; Pitzer, Russell; Ramanujam, J; Sadayappan, P

    2009-11-12

    Complex tensor contraction expressions arise in accurate electronic structure models in quantum chemistry, such as the coupled cluster method. This paper addresses two complementary aspects of performance optimization of such tensor contraction expressions. Transformations using algebraic properties of commutativity and associativity can be used to significantly decrease the number of arithmetic operations required for evaluation of these expressions. The identification of common subexpressions among a set of tensor contraction expressions can result in a reduction of the total number of operations required to evaluate the tensor contractions. The first part of the paper describes an effective algorithm for operation minimization with common subexpression identification and demonstrates its effectiveness on tensor contraction expressions for coupled cluster equations. The second part of the paper highlights the importance of data layout transformation in the optimization of tensor contraction computations on modern processors. A number of considerations, such as minimization of cache misses and utilization of multimedia vector instructions, are discussed. A library for efficient index permutation of multidimensional tensors is described, and experimental performance data is provided that demonstrates its effectiveness. PMID:19888780

  9. Fast optimization of binary clusters using a novel dynamic lattice searching method

    SciTech Connect

    Wu, Xia Cheng, Wen

    2014-09-28

    Global optimization of binary clusters has been a difficult task despite of much effort and many efficient methods. Directing toward two types of elements (i.e., homotop problem) in binary clusters, two classes of virtual dynamic lattices are constructed and a modified dynamic lattice searching (DLS) method, i.e., binary DLS (BDLS) method, is developed. However, it was found that the BDLS can only be utilized for the optimization of binary clusters with small sizes because homotop problem is hard to be solved without atomic exchange operation. Therefore, the iterated local search (ILS) method is adopted to solve homotop problem and an efficient method based on the BDLS method and ILS, named as BDLS-ILS, is presented for global optimization of binary clusters. In order to assess the efficiency of the proposed method, binary Lennard-Jones clusters with up to 100 atoms are investigated. Results show that the method is proved to be efficient. Furthermore, the BDLS-ILS method is also adopted to study the geometrical structures of (AuPd){sub 79} clusters with DFT-fit parameters of Gupta potential.

  10. Non-unitary probabilistic quantum computing circuit and method

    NASA Technical Reports Server (NTRS)

    Williams, Colin P. (Inventor); Gingrich, Robert M. (Inventor)

    2009-01-01

    A quantum circuit performing quantum computation in a quantum computer. A chosen transformation of an initial n-qubit state is probabilistically obtained. The circuit comprises a unitary quantum operator obtained from a non-unitary quantum operator, operating on an n-qubit state and an ancilla state. When operation on the ancilla state provides a success condition, computation is stopped. When operation on the ancilla state provides a failure condition, computation is performed again on the ancilla state and the n-qubit state obtained in the previous computation, until a success condition is obtained.

  11. Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction.

    PubMed

    Shepherd, James J; Henderson, Thomas M; Scuseria, Gustavo E

    2016-03-01

    Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure. PMID:26957162

  12. Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction

    NASA Astrophysics Data System (ADS)

    Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E.

    2016-03-01

    Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.

  13. Communication: Improved pair approximations in local coupled-cluster methods

    SciTech Connect

    Schwilk, Max; Werner, Hans-Joachim; Usvyat, Denis

    2015-03-28

    In local coupled cluster treatments the electron pairs can be classified according to the magnitude of their energy contributions or distances into strong, close, weak, and distant pairs. Different approximations are introduced for the latter three classes. In this communication, an improved simplified treatment of close and weak pairs is proposed, which is based on long-range cancellations of individually slowly decaying contributions in the amplitude equations. Benchmark calculations for correlation, reaction, and activation energies demonstrate that these approximations work extremely well, while pair approximations based on local second-order Møller-Plesset theory can lead to errors that are 1-2 orders of magnitude larger.

  14. INSTRUMENTS AND METHODS OF INVESTIGATION: Standard quantum limits of measurement error and methods of overcoming them

    NASA Astrophysics Data System (ADS)

    Vorontsov, Yurii I.

    1994-01-01

    The so-called standard quantum limits (SQL) of measurement errors of coordinate, momentum, amplitude of oscillations, energy, force etc. are due to back action of the meter on the system under test, whenever the meter responds to the coordinate of the system. These SQL are not fundamental and can be surmounted by various methods. In particular, in a coordinate measurement the SQL can be overcome by means of an appropriate correlation of conjugate meter variables. Conditions of quantum nonperturbing (nondemolition) and quasi-nonperturbing measurements of the energy of electromagnetic waves are discussed. Possible methods of these measurements are reviewed. Conditions for overcoming the SQL of wave energy measurement by the optical Kerr effect are analysed. The quantum limit of error of this measurement is discussed. The effects of dissipation, dispersion and generation of combination waves are considered. Results of experiments reported in the literature are discussed. The dependence of the quantum limit of detection of an external action upon a system on the initial state of the system is considered. The relation between the measurement error of an observable A and a perturbation of an observable B, when [A,B] is an operator, is examined.

  15. Clustering Scientific Publications Based on Citation Relations: A Systematic Comparison of Different Methods

    PubMed Central

    Šubelj, Lovro; van Eck, Nees Jan; Waltman, Ludo

    2016-01-01

    Clustering methods are applied regularly in the bibliometric literature to identify research areas or scientific fields. These methods are for instance used to group publications into clusters based on their relations in a citation network. In the network science literature, many clustering methods, often referred to as graph partitioning or community detection techniques, have been developed. Focusing on the problem of clustering the publications in a citation network, we present a systematic comparison of the performance of a large number of these clustering methods. Using a number of different citation networks, some of them relatively small and others very large, we extensively study the statistical properties of the results provided by different methods. In addition, we also carry out an expert-based assessment of the results produced by different methods. The expert-based assessment focuses on publications in the field of scientometrics. Our findings seem to indicate that there is a trade-off between different properties that may be considered desirable for a good clustering of publications. Overall, map equation methods appear to perform best in our analysis, suggesting that these methods deserve more attention from the bibliometric community. PMID:27124610

  16. Clustering Scientific Publications Based on Citation Relations: A Systematic Comparison of Different Methods.

    PubMed

    Šubelj, Lovro; van Eck, Nees Jan; Waltman, Ludo

    2016-01-01

    Clustering methods are applied regularly in the bibliometric literature to identify research areas or scientific fields. These methods are for instance used to group publications into clusters based on their relations in a citation network. In the network science literature, many clustering methods, often referred to as graph partitioning or community detection techniques, have been developed. Focusing on the problem of clustering the publications in a citation network, we present a systematic comparison of the performance of a large number of these clustering methods. Using a number of different citation networks, some of them relatively small and others very large, we extensively study the statistical properties of the results provided by different methods. In addition, we also carry out an expert-based assessment of the results produced by different methods. The expert-based assessment focuses on publications in the field of scientometrics. Our findings seem to indicate that there is a trade-off between different properties that may be considered desirable for a good clustering of publications. Overall, map equation methods appear to perform best in our analysis, suggesting that these methods deserve more attention from the bibliometric community. PMID:27124610

  17. Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods.

    PubMed

    Ryde, Ulf; Söderhjelm, Pär

    2016-05-11

    One of the largest challenges of computational chemistry is calculation of accurate free energies for the binding of a small molecule to a biological macromolecule, which has immense implications in drug development. It is well-known that standard molecular-mechanics force fields used in most such calculations have a limited accuracy. Therefore, there has been a great interest in improving the estimates using quantum-mechanical (QM) methods. We review here approaches involving explicit QM energies to calculate binding affinities, with an emphasis on the methods, rather than on specific applications. Many different QM methods have been employed, ranging from semiempirical QM calculations, via density-functional theory, to strict coupled-cluster calculations. Dispersion and other empirical corrections are mandatory for the approximate methods, as well as large basis sets for the stricter methods. QM has been used for the ligand, for a few crucial groups around the ligand, for all the closest atoms (200-1000 atoms), or for the full receptor-ligand complex, but it is likely that with a proper embedding it might be enough to include all groups within ∼6 Å of the ligand. Approaches involving minimized structures, simulations of the end states of the binding reaction, or full free-energy simulations have been tested. PMID:27077817

  18. Nonzero-temperature entanglement negativity of quantum spin models: Area law, linked cluster expansions, and sudden death.

    PubMed

    Sherman, Nicholas E; Devakul, Trithep; Hastings, Matthew B; Singh, Rajiv R P

    2016-02-01

    We show that the bipartite logarithmic entanglement negativity (EN) of quantum spin models obeys an area law at all nonzero temperatures. We develop numerical linked cluster (NLC) expansions for the "area-law" logarithmic entanglement negativity as a function of temperature and other parameters. For one-dimensional models the results of NLC are compared with exact diagonalization on finite systems and are found to agree very well. The NLC results are also obtained for two dimensional XXZ and transverse field Ising models. In all cases, we find a sudden onset (or sudden death) of negativity at a finite temperature above which the negativity is zero. We use perturbation theory to develop a physical picture for this sudden onset (or sudden death). The onset of EN or its magnitude are insensitive to classical finite-temperature phase transitions, supporting the argument for absence of any role of quantum mechanics at such transitions. On approach to a quantum critical point at T=0, negativity shows critical scaling in size and temperature. PMID:26986309

  19. Nonzero-temperature entanglement negativity of quantum spin models: Area law, linked cluster expansions, and sudden death

    NASA Astrophysics Data System (ADS)

    Sherman, Nicholas E.; Devakul, Trithep; Hastings, Matthew B.; Singh, Rajiv R. P.

    2016-02-01

    We show that the bipartite logarithmic entanglement negativity (EN) of quantum spin models obeys an area law at all nonzero temperatures. We develop numerical linked cluster (NLC) expansions for the "area-law" logarithmic entanglement negativity as a function of temperature and other parameters. For one-dimensional models the results of NLC are compared with exact diagonalization on finite systems and are found to agree very well. The NLC results are also obtained for two dimensional X X Z and transverse field Ising models. In all cases, we find a sudden onset (or sudden death) of negativity at a finite temperature above which the negativity is zero. We use perturbation theory to develop a physical picture for this sudden onset (or sudden death). The onset of EN or its magnitude are insensitive to classical finite-temperature phase transitions, supporting the argument for absence of any role of quantum mechanics at such transitions. On approach to a quantum critical point at T =0 , negativity shows critical scaling in size and temperature.

  20. The swift UVOT stars survey. I. Methods and test clusters

    SciTech Connect

    Siegel, Michael H.; Porterfield, Blair L.; Linevsky, Jacquelyn S.; Bond, Howard E.; Hoversten, Erik A.; Berrier, Joshua L.; Gronwall, Caryl A.; Holland, Stephen T.; Breeveld, Alice A.; Brown, Peter J. E-mail: blp14@psu.edu E-mail: caryl@astro.psu.edu E-mail: aab@mssl.ucl.ac.uk

    2014-12-01

    We describe the motivations and background of a large survey of nearby stellar populations using the Ultraviolet Optical Telescope (UVOT) on board the Swift Gamma-Ray Burst Mission. UVOT, with its wide field, near-UV sensitivity, and 2.″3 spatial resolution, is uniquely suited to studying nearby stellar populations and providing insight into the near-UV properties of hot stars and the contribution of those stars to the integrated light of more distant stellar populations. We review the state of UV stellar photometry, outline the survey, and address problems specific to wide- and crowded-field UVOT photometry. We present color–magnitude diagrams of the nearby open clusters M67, NGC 188, and NGC 2539, and the globular cluster M79. We demonstrate that UVOT can easily discern the young- and intermediate-age main sequences, blue stragglers, and hot white dwarfs, producing results consistent with previous studies. We also find that it characterizes the blue horizontal branch of M79 and easily identifies a known post-asymptotic giant branch star.

  1. Atomistic Modeling of Nanostructures via the BFS Quantum Approximate Method

    NASA Technical Reports Server (NTRS)

    Bozzolo, Guillermo; Garces, Jorge E.; Noebe, Ronald D.; Farias, D.

    2003-01-01

    Ideally, computational modeling techniques for nanoscopic physics would be able to perform free of limitations on the type and number of elements, while providing comparable accuracy when dealing with bulk or surface problems. Computational efficiency is also desirable, if not mandatory, for properly dealing with the complexity of typical nano-strucured systems. A quantum approximate technique, the BFS method for alloys, which attempts to meet these demands, is introduced for the calculation of the energetics of nanostructures. The versatility of the technique is demonstrated through analysis of diverse systems, including multi-phase precipitation in a five element Ni-Al-Ti-Cr-Cu alloy and the formation of mixed composition Co-Cu islands on a metallic Cu(III) substrate.

  2. Modified semi-classical methods for nonlinear quantum oscillations problems

    SciTech Connect

    Moncrief, Vincent; Marini, Antonella; Maitra, Rachel

    2012-10-15

    We develop a modified semi-classical approach to the approximate solution of Schroedinger's equation for certain nonlinear quantum oscillations problems. In our approach, at lowest order, the Hamilton-Jacobi equation of the conventional semi-classical formalism is replaced by an inverted-potential-vanishing-energy variant thereof. With suitable smoothness, convexity and coercivity properties imposed on its potential energy function, we prove, using methods drawn from the calculus of variations together with the (Banach space) implicit function theorem, the existence of a global, smooth 'fundamental solution' to this equation. Higher order quantum corrections thereto, for both ground and excited states, can then be computed through the integration of associated systems of linear transport equations, derived from Schroedinger's equation, and formal expansions for the corresponding energy eigenvalues obtained therefrom by imposing the natural demand for smoothness on the (successively computed) quantum corrections to the eigenfunctions. For the special case of linear oscillators our expansions naturally truncate, reproducing the well-known exact solutions for the energy eigenfunctions and eigenvalues. As an explicit application of our methods to computable nonlinear problems, we calculate a number of terms in the corresponding expansions for the one-dimensional anharmonic oscillators of quartic, sectic, octic, and dectic types and compare the results obtained with those of conventional Rayleigh/Schroedinger perturbation theory. To the orders considered (and, conjecturally, to all orders) our eigenvalue expansions agree with those of Rayleigh/Schroedinger theory whereas our wave functions more accurately capture the more-rapid-than-gaussian decay known to hold for the exact solutions to these problems. For the quartic oscillator in particular our results strongly suggest that both the ground state energy eigenvalue expansion and its associated wave function expansion

  3. High quantum yield ZnO quantum dots synthesizing via an ultrasonication microreactor method.

    PubMed

    Yang, Weimin; Yang, Huafang; Ding, Wenhao; Zhang, Bing; Zhang, Le; Wang, Lixi; Yu, Mingxun; Zhang, Qitu

    2016-11-01

    Green emission ZnO quantum dots were synthesized by an ultrasonic microreactor. Ultrasonic radiation brought bubbles through ultrasonic cavitation. These bubbles built microreactor inside the microreactor. The photoluminescence properties of ZnO quantum dots synthesized with different flow rate, ultrasonic power and temperature were discussed. Flow rate, ultrasonic power and temperature would influence the type and quantity of defects in ZnO quantum dots. The sizes of ZnO quantum dots would be controlled by those conditions as well. Flow rate affected the reaction time. With the increasing of flow rate, the sizes of ZnO quantum dots decreased and the quantum yields first increased then decreased. Ultrasonic power changed the ultrasonic cavitation intensity, which affected the reaction energy and the separation of the solution. With the increasing of ultrasonic power, sizes of ZnO quantum dots first decreased then increased, while the quantum yields kept increasing. The effect of ultrasonic temperature on the photoluminescence properties of ZnO quantum dots was influenced by the flow rate. Different flow rate related to opposite changing trend. Moreover, the quantum yields of ZnO QDs synthesized by ultrasonic microreactor could reach 64.7%, which is higher than those synthesized only under ultrasonic radiation or only by microreactor. PMID:27245962

  4. Conditional pseudolikelihood methods for clustered ordinal, multinomial, or count outcomes with complex survey data.

    PubMed

    Brumback, Babette A; Cai, Zhuangyu; He, Zhulin; Zheng, Hao W; Dailey, Amy B

    2013-04-15

    In order to adjust individual-level covariate effects for confounding due to unmeasured neighborhood characteristics, we have recently developed conditional pseudolikelihood methods to estimate the parameters of a proportional odds model for clustered ordinal outcomes with complex survey data. The methods require sampling design joint probabilities for each within-neighborhood pair. In the present article, we develop a similar methodology for a baseline category logit model for clustered multinomial outcomes and for a loglinear model for clustered count outcomes. All of the estimators and asymptotic sampling distributions we present can be conveniently computed using standard logistic regression software for complex survey data, such as sas proc surveylogistic. We demonstrate validity of the methods theoretically and also empirically by using simulations. We apply the new method for clustered multinomial outcomes to data from the 2008 Florida Behavioral Risk Factor Surveillance System survey in order to investigate disparities in frequency of dental cleaning both unadjusted and adjusted for confounding by neighborhood. PMID:22976045

  5. Relation between Financial Market Structure and the Real Economy: Comparison between Clustering Methods

    PubMed Central

    Musmeci, Nicoló; Aste, Tomaso; Di Matteo, T.

    2015-01-01

    We quantify the amount of information filtered by different hierarchical clustering methods on correlations between stock returns comparing the clustering structure with the underlying industrial activity classification. We apply, for the first time to financial data, a novel hierarchical clustering approach, the Directed Bubble Hierarchical Tree and we compare it with other methods including the Linkage and k-medoids. By taking the industrial sector classification of stocks as a benchmark partition, we evaluate how the different methods retrieve this classification. The results show that the Directed Bubble Hierarchical Tree can outperform other methods, being able to retrieve more information with fewer clusters. Moreover, we show that the economic information is hidden at different levels of the hierarchical structures depending on the clustering method. The dynamical analysis on a rolling window also reveals that the different methods show different degrees of sensitivity to events affecting financial markets, like crises. These results can be of interest for all the applications of clustering methods to portfolio optimization and risk hedging. PMID:25786703

  6. Relation between financial market structure and the real economy: comparison between clustering methods.

    PubMed

    Musmeci, Nicoló; Aste, Tomaso; Di Matteo, T

    2015-01-01

    We quantify the amount of information filtered by different hierarchical clustering methods on correlations between stock returns comparing the clustering structure with the underlying industrial activity classification. We apply, for the first time to financial data, a novel hierarchical clustering approach, the Directed Bubble Hierarchical Tree and we compare it with other methods including the Linkage and k-medoids. By taking the industrial sector classification of stocks as a benchmark partition, we evaluate how the different methods retrieve this classification. The results show that the Directed Bubble Hierarchical Tree can outperform other methods, being able to retrieve more information with fewer clusters. Moreover,we show that the economic information is hidden at different levels of the hierarchical structures depending on the clustering method. The dynamical analysis on a rolling window also reveals that the different methods show different degrees of sensitivity to events affecting financial markets, like crises. These results can be of interest for all the applications of clustering methods to portfolio optimization and risk hedging [corrected]. PMID:25786703

  7. Colorectal Cancer Staging Using Three Clustering Methods Based on Preoperative Clinical Findings.

    PubMed

    Pourahmad, Saeedeh; Pourhashemi, Soudabeh; Mohammadianpanah, Mohammad

    2016-01-01

    Determination of the colorectal cancer stage is possible only after surgery based on pathology results. However, sometimes this may prove impossible. The aim of the present study was to determine colorectal cancer stage using three clustering methods based on preoperative clinical findings. All patients referred to the Colorectal Research Center of Shiraz University of Medical Sciences for colorectal cancer surgery during 2006 to 2014 were enrolled in the study. Accordingly, 117 cases participated. Three clustering algorithms were utilized including k-means, hierarchical and fuzzy c-means clustering methods. External validity measures such as sensitivity, specificity and accuracy were used for evaluation of the methods. The results revealed maximum accuracy and sensitivity values for the hierarchical and a maximum specificity value for the fuzzy c-means clustering methods. Furthermore, according to the internal validity measures for the present data set, the optimal number of clusters was two (silhouette coefficient) and the fuzzy c-means algorithm was more appropriate than the k-means clustering approach by increasing the number of clusters. PMID:26925686

  8. Frequency-domain multiscale quantum mechanics/electromagnetics simulation method

    SciTech Connect

    Meng, Lingyi; Yin, Zhenyu; Yam, ChiYung E-mail: ghc@everest.hku.hk; Koo, SiuKong; Chen, GuanHua E-mail: ghc@everest.hku.hk; Chen, Quan; Wong, Ngai

    2013-12-28

    A frequency-domain quantum mechanics and electromagnetics (QM/EM) method is developed. Compared with the time-domain QM/EM method [Meng et al., J. Chem. Theory Comput. 8, 1190–1199 (2012)], the newly developed frequency-domain QM/EM method could effectively capture the dynamic properties of electronic devices over a broader range of operating frequencies. The system is divided into QM and EM regions and solved in a self-consistent manner via updating the boundary conditions at the QM and EM interface. The calculated potential distributions and current densities at the interface are taken as the boundary conditions for the QM and EM calculations, respectively, which facilitate the information exchange between the QM and EM calculations and ensure that the potential, charge, and current distributions are continuous across the QM/EM interface. Via Fourier transformation, the dynamic admittance calculated from the time-domain and frequency-domain QM/EM methods is compared for a carbon nanotube based molecular device.

  9. Cluster membership probabilities from proper motions and multi-wavelength photometric catalogues. I. Method and application to the Pleiades cluster

    NASA Astrophysics Data System (ADS)

    Sarro, L. M.; Bouy, H.; Berihuete, A.; Bertin, E.; Moraux, E.; Bouvier, J.; Cuillandre, J.-C.; Barrado, D.; Solano, E.

    2014-03-01

    Context. With the advent of deep wide surveys, large photometric and astrometric catalogues of literally all nearby clusters and associations have been produced. The unprecedented accuracy and sensitivity of these data sets and their broad spatial, temporal and wavelength coverage make obsolete the classical membership selection methods that were based on a handful of colours and luminosities. We present a new technique designed to take full advantage of the high dimensionality (photometric, astrometric, temporal) of such a survey to derive self-consistent and robust membership probabilities of the Pleiades cluster. Aims: We aim at developing a methodology to infer membership probabilities to the Pleiades cluster from the DANCe multidimensional astro-photometric data set in a consistent way throughout the entire derivation. The determination of the membership probabilities has to be applicable to censored data and must incorporate the measurement uncertainties into the inference procedure. Methods: We use Bayes' theorem and a curvilinear forward model for the likelihood of the measurements of cluster members in the colour-magnitude space, to infer posterior membership probabilities. The distribution of the cluster members proper motions and the distribution of contaminants in the full multidimensional astro-photometric space is modelled with a mixture-of-Gaussians likelihood. Results: We analyse several representation spaces composed of the proper motions plus a subset of the available magnitudes and colour indices. We select two prominent representation spaces composed of variables selected using feature relevance determination techniques based in Random Forests, and analyse the resulting samples of high probability candidates. We consistently find lists of high probability (p > 0.9975) candidates with ≈1000 sources, 4 to 5 times more than obtained in the most recent astro-photometric studies of the cluster. Conclusions: Multidimensional data sets require

  10. A comparison of four clustering methods for brain expression microarray data

    PubMed Central

    Richards, Alexander L; Holmans, Peter; O'Donovan, Michael C; Owen, Michael J; Jones, Lesley

    2008-01-01

    Background DNA microarrays, which determine the expression levels of tens of thousands of genes from a sample, are an important research tool. However, the volume of data they produce can be an obstacle to interpretation of the results. Clustering the genes on the basis of similarity of their expression profiles can simplify the data, and potentially provides an important source of biological inference, but these methods have not been tested systematically on datasets from complex human tissues. In this paper, four clustering methods, CRC, k-means, ISA and memISA, are used upon three brain expression datasets. The results are compared on speed, gene coverage and GO enrichment. The effects of combining the clusters produced by each method are also assessed. Results k-means outperforms the other methods, with 100% gene coverage and GO enrichments only slightly exceeded by memISA and ISA. Those two methods produce greater GO enrichments on the datasets used, but at the cost of much lower gene coverage, fewer clusters produced, and speed. The clusters they find are largely different to those produced by k-means. Combining clusters produced by k-means and memISA or ISA leads to increased GO enrichment and number of clusters produced (compared to k-means alone), without negatively impacting gene coverage. memISA can also find potentially disease-related clusters. In two independent dorsolateral prefrontal cortex datasets, it finds three overlapping clusters that are either enriched for genes associated with schizophrenia, genes differentially expressed in schizophrenia, or both. Two of these clusters are enriched for genes of the MAP kinase pathway, suggesting a possible role for this pathway in the aetiology of schizophrenia. Conclusion Considered alone, k-means clustering is the most effective of the four methods on typical microarray brain expression datasets. However, memISA and ISA can add extra high-quality clusters to the set produced by k-means, so combining

  11. Quantum molecular dynamics simulations of the oxidation of aluminum-cyclopentadienyl clusters

    NASA Astrophysics Data System (ADS)

    Alnemrat, Sufian; Hooper, Joseph P.

    2014-05-01

    We report Car-Parrinello molecular dynamics simulations of the oxidation of aluminum-cyclopentadienyl clusters currently being considered as novel fuels or energetic materials. These clusters contain a small aluminum core surrounded by a single organic ligand layer. The aromatic cyclopentadienyl ligands form a very strong bond with surface Al atoms, giving rise to a stable organometallic cluster which crystallizes into a low-symmetry solid-state material. Our calculations of an isolated cluster in oxygen show minimal reaction between the ligand and oxygen molecules at simulation temperatures of 300 and 1000 K. Rather, in all cases O2 diffuses through the ligand barrier, splits into atomic oxygen upon contact with the aluminum, and forms an amorphous aluminum oxide core. Loss of aluminum-ligand units, as expected from bond strength calculations, is not observed except following significant oxidation. We present simple metrics to quantitatively compare the steric barrier of the outer ligands that limits the oxidation process.

  12. Cryptanalysis of Controlled Quantum Secure Direct Communication and Authentication Protocol Based on Five-Particle Cluster State and Quantum One-Time Pad

    NASA Astrophysics Data System (ADS)

    Liu, Zhihao; Chen, Hanwu; Liu, Wenjie

    2016-06-01

    A new attack strategy, the so-called intercept-selectively-measure-resend attack is put forward. It shows that there are some security issues in the controlled quantum secure direct communication (CQSDC) and authentication protocol based on five-particle cluster states and quantum one-time pad. Firstly, an eavesdropper (Eve) can use this attack to eavesdrop on 0.656 bit of every bit of the identity string of the receiver and 1.406 bits of every couple of the corresponding bits of the secret message without being detected. Also, she can eavesdrop on 0.311 bit of every bit of the identity string of the controller. Secondly, the receiver can also take this attack to obtain 1.311 bits of every couple of the corresponding bits of the secret message without the permission of the controller, which is not allowed in the CQSDC protocols. In fact, there is another security issue in this protocol, that is, one half of the information about the secret is leaked out unconsciously. In addition, an alternative attack strategy which is called as the selective-CNOT-operation attack strategy to attack this protocol is discussed.

  13. A Spatial Division Clustering Method and Low Dimensional Feature Extraction Technique Based Indoor Positioning System

    PubMed Central

    Mo, Yun; Zhang, Zhongzhao; Meng, Weixiao; Ma, Lin; Wang, Yao

    2014-01-01

    Indoor positioning systems based on the fingerprint method are widely used due to the large number of existing devices with a wide range of coverage. However, extensive positioning regions with a massive fingerprint database may cause high computational complexity and error margins, therefore clustering methods are widely applied as a solution. However, traditional clustering methods in positioning systems can only measure the similarity of the Received Signal Strength without being concerned with the continuity of physical coordinates. Besides, outage of access points could result in asymmetric matching problems which severely affect the fine positioning procedure. To solve these issues, in this paper we propose a positioning system based on the Spatial Division Clustering (SDC) method for clustering the fingerprint dataset subject to physical distance constraints. With the Genetic Algorithm and Support Vector Machine techniques, SDC can achieve higher coarse positioning accuracy than traditional clustering algorithms. In terms of fine localization, based on the Kernel Principal Component Analysis method, the proposed positioning system outperforms its counterparts based on other feature extraction methods in low dimensionality. Apart from balancing online matching computational burden, the new positioning system exhibits advantageous performance on radio map clustering, and also shows better robustness and adaptability in the asymmetric matching problem aspect. PMID:24451470

  14. A spatial division clustering method and low dimensional feature extraction technique based indoor positioning system.

    PubMed

    Mo, Yun; Zhang, Zhongzhao; Meng, Weixiao; Ma, Lin; Wang, Yao

    2014-01-01

    Indoor positioning systems based on the fingerprint method are widely used due to the large number of existing devices with a wide range of coverage. However, extensive positioning regions with a massive fingerprint database may cause high computational complexity and error margins, therefore clustering methods are widely applied as a solution. However, traditional clustering methods in positioning systems can only measure the similarity of the Received Signal Strength without being concerned with the continuity of physical coordinates. Besides, outage of access points could result in asymmetric matching problems which severely affect the fine positioning procedure. To solve these issues, in this paper we propose a positioning system based on the Spatial Division Clustering (SDC) method for clustering the fingerprint dataset subject to physical distance constraints. With the Genetic Algorithm and Support Vector Machine techniques, SDC can achieve higher coarse positioning accuracy than traditional clustering algorithms. In terms of fine localization, based on the Kernel Principal Component Analysis method, the proposed positioning system outperforms its counterparts based on other feature extraction methods in low dimensionality. Apart from balancing online matching computational burden, the new positioning system exhibits advantageous performance on radio map clustering, and also shows better robustness and adaptability in the asymmetric matching problem aspect. PMID:24451470

  15. WEIGHING GALAXY CLUSTERS WITH GAS. I. ON THE METHODS OF COMPUTING HYDROSTATIC MASS BIAS

    SciTech Connect

    Lau, Erwin T.; Nagai, Daisuke; Nelson, Kaylea

    2013-11-10

    Mass estimates of galaxy clusters from X-ray and Sunyeav-Zel'dovich observations assume the intracluster gas is in hydrostatic equilibrium with their gravitational potential. However, since galaxy clusters are dynamically active objects whose dynamical states can deviate significantly from the equilibrium configuration, the departure from the hydrostatic equilibrium assumption is one of the largest sources of systematic uncertainties in cluster cosmology. In the literature there have been two methods for computing the hydrostatic mass bias based on the Euler and the modified Jeans equations, respectively, and there has been some confusion about the validity of these two methods. The word 'Jeans' was a misnomer, which incorrectly implies that the gas is collisionless. To avoid further confusion, we instead refer these methods as 'summation' and 'averaging' methods respectively. In this work, we show that these two methods for computing the hydrostatic mass bias are equivalent by demonstrating that the equation used in the second method can be derived from taking spatial averages of the Euler equation. Specifically, we identify the correspondences of individual terms in these two methods mathematically and show that these correspondences are valid to within a few percent level using hydrodynamical simulations of galaxy cluster formation. In addition, we compute the mass bias associated with the acceleration of gas and show that its contribution is small in the virialized regions in the interior of galaxy clusters, but becomes non-negligible in the outskirts of massive galaxy clusters. We discuss future prospects of understanding and characterizing biases in the mass estimate of galaxy clusters using both hydrodynamical simulations and observations and their implications for cluster cosmology.

  16. Two worlds collide: Image analysis methods for quantifying structural variation in cluster molecular dynamics

    SciTech Connect

    Steenbergen, K. G.; Gaston, N.

    2014-02-14

    Inspired by methods of remote sensing image analysis, we analyze structural variation in cluster molecular dynamics (MD) simulations through a unique application of the principal component analysis (PCA) and Pearson Correlation Coefficient (PCC). The PCA analysis characterizes the geometric shape of the cluster structure at each time step, yielding a detailed and quantitative measure of structural stability and variation at finite temperature. Our PCC analysis captures bond structure variation in MD, which can be used to both supplement the PCA analysis as well as compare bond patterns between different cluster sizes. Relying only on atomic position data, without requirement for a priori structural input, PCA and PCC can be used to analyze both classical and ab initio MD simulations for any cluster composition or electronic configuration. Taken together, these statistical tools represent powerful new techniques for quantitative structural characterization and isomer identification in cluster MD.

  17. Tunneling dynamics with a mixed quantum-classical method: Quantum corrected propagator combined with frozen Gaussian wave packets

    SciTech Connect

    Gelman, David; Schwartz, Steven D.

    2008-07-14

    The recently developed mixed quantum-classical propagation method is extended to treat tunneling effects in multidimensional systems. Formulated for systems consisting of a quantum primary part and a classical bath of heavier particles, the method employs a frozen Gaussian description for the bath degrees of freedom, while the dynamics of the quantum subsystem is governed by a corrected propagator. The corrections are defined in terms of matrix elements of zeroth-order propagators. The method is applied to a model system of a double-well potential bilinearly coupled to a harmonic oscillator. The extension of the method, which includes nondiagonal elements of the correction propagator, enables an accurate treatment of tunneling in an antisymmetric double-well potential.

  18. Quantum Calculations on Hydrogen Bonds in Certain Water Clusters Show Cooperative Effects

    SciTech Connect

    Znamenskiy, Vasiliy S.; Green, Michael E.

    2007-01-09

    Water molecules in clefts and small clusters are in a significantly different environment than those in bulk water. We have carried out ab initio calculations that demonstrate this in a series of clusters, showing that cooperative effects must be taken into account in the treatment of hydrogen bonds and water clusters in such bounded systems. Hydrogen bonds between water molecules in simulations are treated most frequently by using point-charge water potentials, such as TIP3P or SPC, sometimes with a polarizable extension. These produce excellent results in bulk water, for which they are calibrated. Clefts are different from bulk; it is necessary to look at smaller systems and investigate the effect of limited numbers of neighbors. We start with a study of isolated clusters of water with varying numbers of neighbors of a hydrogen-bonded pair of water molecules. The cluster as a whole is in a vacuum. The clusters are defined so as to provide the possible arrangements of nearest neighbors of a central hydrogen-bonded pair of water molecules. We then scan the length and angles of the central hydrogen bond of the clusters, using density functional theory, for each possible arrangement of donor and acceptor hydrogen bonds on the central hydrogen-bonding pair; the potential of interaction of two water molecules varies with the number of donor and acceptor neighbors. This also involves changes in charge on the water molecules as a function of bond length and changes in energy and length as a function of the number of neighboring donor and acceptor molecules. The energy varies by approximately 6 kBT near room temperature from the highest to the lowest energy when bond length alone is varied, enough to seriously affect simulations.

  19. Quantum Calculations on Hydrogen Bonds in Certain Water Clusters Show Cooperative Effects.

    SciTech Connect

    Znamenskiy, Vasiliy S.; Green, Michael E.

    2006-12-08

    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Water molecules in clefts and small clusters are in a significantly different environment than those in bulk water. We have carried out ab initio calculations that demonstrate this in a series of clusters, showing that cooperative effects must be taken into account in the treatment of hydrogen bonds and water clusters in such bounded systems. Hydrogen bonds between water molecules in simulations are treated most frequently by using point-charge water potentials, such as TIP3P or SPC, sometimes with a polarizable extension. These produce excellent results in bulk water, for which they are calibrated. Clefts are different from bulk; it is necessary to look at smaller systems and investigate the effect of limited numbers of neighbors. We start with a study of isolated clusters of water with varying numbers of neighbors of a hydrogen-bonded pair of water molecules. The cluster as a whole is in a vacuum. The clusters are defined so as to provide the possible arrangements of nearest neighbors of a central hydrogen-bonded pair of water molecules. We then scan the length and angles of the central hydrogen bond of the clusters, using density functional theory, for each possible arrangement of donor and acceptor hydrogen bonds on the central hydrogen-bonding pair; the potential of interaction of two water molecules varies with the number of donor and acceptor neighbors. This also involves changes in charge on the water molecules as a function of bond length and changes in energy and length as a function of the number of neighboring donor and acceptor molecules. The energy varies by approximately 6 kBT near room temperature from the highest to the lowest energy when bond length alone is

  20. Comparison of Bayesian clustering and edge detection methods for inferring boundaries in landscape genetics.

    PubMed

    Safner, Toni; Miller, Mark P; McRae, Brad H; Fortin, Marie-Josée; Manel, Stéphanie

    2011-01-01

    Recently, techniques available for identifying clusters of individuals or boundaries between clusters using genetic data from natural populations have expanded rapidly. Consequently, there is a need to evaluate these different techniques. We used spatially-explicit simulation models to compare three spatial Bayesian clustering programs and two edge detection methods. Spatially-structured populations were simulated where a continuous population was subdivided by barriers. We evaluated the ability of each method to correctly identify boundary locations while varying: (i) time after divergence, (ii) strength of isolation by distance, (iii) level of genetic diversity, and (iv) amount of gene flow across barriers. To further evaluate the methods' effectiveness to detect genetic clusters in natural populations, we used previously published data on North American pumas and a European shrub. Our results show that with simulated and empirical data, the Bayesian spatial clustering algorithms outperformed direct edge detection methods. All methods incorrectly detected boundaries in the presence of strong patterns of isolation by distance. Based on this finding, we support the application of Bayesian spatial clustering algorithms for boundary detection in empirical datasets, with necessary tests for the influence of isolation by distance. PMID:21541031

  1. Comparison of Bayesian clustering and edge detection methods for inferring boundaries in landscape genetics

    USGS Publications Warehouse

    Safner, T.; Miller, M.P.; McRae, B.H.; Fortin, M.-J.; Manel, S.

    2011-01-01

    Recently, techniques available for identifying clusters of individuals or boundaries between clusters using genetic data from natural populations have expanded rapidly. Consequently, there is a need to evaluate these different techniques. We used spatially-explicit simulation models to compare three spatial Bayesian clustering programs and two edge detection methods. Spatially-structured populations were simulated where a continuous population was subdivided by barriers. We evaluated the ability of each method to correctly identify boundary locations while varying: (i) time after divergence, (ii) strength of isolation by distance, (iii) level of genetic diversity, and (iv) amount of gene flow across barriers. To further evaluate the methods' effectiveness to detect genetic clusters in natural populations, we used previously published data on North American pumas and a European shrub. Our results show that with simulated and empirical data, the Bayesian spatial clustering algorithms outperformed direct edge detection methods. All methods incorrectly detected boundaries in the presence of strong patterns of isolation by distance. Based on this finding, we support the application of Bayesian spatial clustering algorithms for boundary detection in empirical datasets, with necessary tests for the influence of isolation by distance. ?? 2011 by the authors; licensee MDPI, Basel, Switzerland.

  2. Comparative analysis of missing value imputation methods to improve clustering and interpretation of microarray experiments

    PubMed Central

    2010-01-01

    Background Microarray technologies produced large amount of data. In a previous study, we have shown the interest of k-Nearest Neighbour approach for restoring the missing gene expression values, and its positive impact of the gene clustering by hierarchical algorithm. Since, numerous replacement methods have been proposed to impute missing values (MVs) for microarray data. In this study, we have evaluated twelve different usable methods, and their influence on the quality of gene clustering. Interestingly we have used several datasets, both kinetic and non kinetic experiments from yeast and human. Results We underline the excellent efficiency of approaches proposed and implemented by Bo and co-workers and especially one based on expected maximization (EM_array). These improvements have been observed also on the imputation of extreme values, the most difficult predictable values. We showed that the imputed MVs have still important effects on the stability of the gene clusters. The improvement on the clustering obtained by hierarchical clustering remains limited and, not sufficient to restore completely the correct gene associations. However, a common tendency can be found between the quality of the imputation method and the gene cluster stability. Even if the comparison between clustering algorithms is a complex task, we observed that k-means approach is more efficient to conserve gene associations. Conclusions More than 6.000.000 independent simulations have assessed the quality of 12 imputation methods on five very different biological datasets. Important improvements have so been done since our last study. The EM_array approach constitutes one efficient method for restoring the missing expression gene values, with a lower estimation error level. Nonetheless, the presence of MVs even at a low rate is a major factor of gene cluster instability. Our study highlights the need for a systematic assessment of imputation methods and so of dedicated benchmarks. A

  3. Quantum chemical study of small BnCm cluster structures and their physical properties

    NASA Astrophysics Data System (ADS)

    Sharipov, Alexander S.; Loukhovitski, Boris I.; Starik, Alexander M.

    2015-09-01

    Different isomeric forms of BnCm clusters with n = 0, ..., 5, m = 0, ..., 5 with the isomerization energy up to 5 eV have been identified by using the multi-step heuristic algorithm based on semiempirical, ab initio and density functional theory calculations. Physical properties, such as rotational constants and characteristic vibrational temperatures, collision diameter, enthalpy of formation, cohesive energy, dipole moment, static isotropic polarizability and magnetic moment of different isomeric forms have been obtained with the usage of density functional theory. It has been revealed that the electric properties of clusters depend on their structure. It was found that the isomers with linear structure contribute mostly to the average polarizability of the ensemble of the isomeric forms of given class of clusters. Temperature-dependent thermodynamic properties of clusters including specific heat capacity and entropy were calculated taking into account the contribution of excited electronic states and possible isomeric forms in the anharmonic oscillator approximation for vibrational degrees of freedom. It was shown that the effect of structural isomers on the thermodynamic properties of the Boltzmann ensemble of clusters can be significant. Supplementary material in the form of one zip file available from the Journal web page at http://dx.doi.org/10.1140/epjd/e2015-60308-0

  4. Clustering and training set selection methods for improving the accuracy of quantitative laser induced breakdown spectroscopy

    NASA Astrophysics Data System (ADS)

    Anderson, Ryan B.; Bell, James F., III; Wiens, Roger C.; Morris, Richard V.; Clegg, Samuel M.

    2012-04-01

    We investigated five clustering and training set selection methods to improve the accuracy of quantitative chemical analysis of geologic samples by laser induced breakdown spectroscopy (LIBS) using partial least squares (PLS) regression. The LIBS spectra were previously acquired for 195 rock slabs and 31 pressed powder geostandards under 7 Torr CO2 at a stand-off distance of 7 m at 17 mJ per pulse to simulate the operational conditions of the ChemCam LIBS instrument on the Mars Science Laboratory Curiosity rover. The clustering and training set selection methods, which do not require prior knowledge of the chemical composition of the test-set samples, are based on grouping similar spectra and selecting appropriate training spectra for the partial least squares (PLS2) model. These methods were: (1) hierarchical clustering of the full set of training spectra and selection of a subset for use in training; (2) k-means clustering of all spectra and generation of PLS2 models based on the training samples within each cluster; (3) iterative use of PLS2 to predict sample composition and k-means clustering of the predicted compositions to subdivide the groups of spectra; (4) soft independent modeling of class analogy (SIMCA) classification of spectra, and generation of PLS2 models based on the training samples within each class; (5) use of Bayesian information criteria (BIC) to determine an optimal number of clusters and generation of PLS2 models based on the training samples within each cluster. The iterative method and the k-means method using 5 clusters showed the best performance, improving the absolute quadrature root mean squared error (RMSE) by ~ 3 wt.%. The statistical significance of these improvements was ~ 85%. Our results show that although clustering methods can modestly improve results, a large and diverse training set is the most reliable way to improve the accuracy of quantitative LIBS. In particular, additional sulfate standards and specifically fabricated

  5. Learning and Retention of Quantum Concepts with Different Teaching Methods

    ERIC Educational Resources Information Center

    Deslauriers, Louis; Wieman, Carl

    2011-01-01

    We measured mastery and retention of conceptual understanding of quantum mechanics in a modern physics course. This was studied for two equivalent cohorts of students taught with different pedagogical approaches using the Quantum Mechanics Conceptual Survey. We measured the impact of pedagogical approach both on the original conceptual learning…

  6. Bayesian Analysis of Two Stellar Populations in Galactic Globular Clusters. I. Statistical and Computational Methods

    NASA Astrophysics Data System (ADS)

    Stenning, D. C.; Wagner-Kaiser, R.; Robinson, E.; van Dyk, D. A.; von Hippel, T.; Sarajedini, A.; Stein, N.

    2016-07-01

    We develop a Bayesian model for globular clusters composed of multiple stellar populations, extending earlier statistical models for open clusters composed of simple (single) stellar populations. Specifically, we model globular clusters with two populations that differ in helium abundance. Our model assumes a hierarchical structuring of the parameters in which physical properties—age, metallicity, helium abundance, distance, absorption, and initial mass—are common to (i) the cluster as a whole or to (ii) individual populations within a cluster, or are unique to (iii) individual stars. An adaptive Markov chain Monte Carlo (MCMC) algorithm is devised for model fitting that greatly improves convergence relative to its precursor non-adaptive MCMC algorithm. Our model and computational tools are incorporated into an open-source software suite known as BASE-9. We use numerical studies to demonstrate that our method can recover parameters of two-population clusters, and also show how model misspecification can potentially be identified. As a proof of concept, we analyze the two stellar populations of globular cluster NGC 5272 using our model and methods. (BASE-9 is available from GitHub: https://github.com/argiopetech/base/releases).

  7. A new method to search for high-redshift clusters using photometric redshifts

    SciTech Connect

    Castignani, G.; Celotti, A.; Chiaberge, M.; Norman, C.

    2014-09-10

    We describe a new method (Poisson probability method, PPM) to search for high-redshift galaxy clusters and groups by using photometric redshift information and galaxy number counts. The method relies on Poisson statistics and is primarily introduced to search for megaparsec-scale environments around a specific beacon. The PPM is tailored to both the properties of the FR I radio galaxies in the Chiaberge et al. sample, which are selected within the COSMOS survey, and to the specific data set used. We test the efficiency of our method of searching for cluster candidates against simulations. Two different approaches are adopted. (1) We use two z ∼ 1 X-ray detected cluster candidates found in the COSMOS survey and we shift them to higher redshift up to z = 2. We find that the PPM detects the cluster candidates up to z = 1.5, and it correctly estimates both the redshift and size of the two clusters. (2) We simulate spherically symmetric clusters of different size and richness, and we locate them at different redshifts (i.e., z = 1.0, 1.5, and 2.0) in the COSMOS field. We find that the PPM detects the simulated clusters within the considered redshift range with a statistical 1σ redshift accuracy of ∼0.05. The PPM is an efficient alternative method for high-redshift cluster searches that may also be applied to both present and future wide field surveys such as SDSS Stripe 82, LSST, and Euclid. Accurate photometric redshifts and a survey depth similar or better than that of COSMOS (e.g., I < 25) are required.

  8. A Synthetic Approach to the Transfer Matrix Method in Classical and Quantum Physics

    ERIC Educational Resources Information Center

    Pujol, O.; Perez, J. P.

    2007-01-01

    The aim of this paper is to propose a synthetic approach to the transfer matrix method in classical and quantum physics. This method is an efficient tool to deal with complicated physical systems of practical importance in geometrical light or charged particle optics, classical electronics, mechanics, electromagnetics and quantum physics. Teaching…

  9. Comparison of Bayesian Clustering and Edge Detection Methods for Inferring Boundaries in Landscape Genetics

    PubMed Central

    Safner, Toni; Miller, Mark P.; McRae, Brad H.; Fortin, Marie-Josée; Manel, Stéphanie

    2011-01-01

    Recently, techniques available for identifying clusters of individuals or boundaries between clusters using genetic data from natural populations have expanded rapidly. Consequently, there is a need to evaluate these different techniques. We used spatially-explicit simulation models to compare three spatial Bayesian clustering programs and two edge detection methods. Spatially-structured populations were simulated where a continuous population was subdivided by barriers. We evaluated the ability of each method to correctly identify boundary locations while varying: (i) time after divergence, (ii) strength of isolation by distance, (iii) level of genetic diversity, and (iv) amount of gene flow across barriers. To further evaluate the methods’ effectiveness to detect genetic clusters in natural populations, we used previously published data on North American pumas and a European shrub. Our results show that with simulated and empirical data, the Bayesian spatial clustering algorithms outperformed direct edge detection methods. All methods incorrectly detected boundaries in the presence of strong patterns of isolation by distance. Based on this finding, we support the application of Bayesian spatial clustering algorithms for boundary detection in empirical datasets, with necessary tests for the influence of isolation by distance. PMID:21541031

  10. An Efficient Method of Key-Frame Extraction Based on a Cluster Algorithm

    PubMed Central

    Zhang, Qiang; Yu, Shao-Pei; Zhou, Dong-Sheng; Wei, Xiao-Peng

    2013-01-01

    This paper proposes a novel method of key-frame extraction for use with motion capture data. This method is based on an unsupervised cluster algorithm. First, the motion sequence is clustered into two classes by the similarity distance of the adjacent frames so that the thresholds needed in the next step can be determined adaptively. Second, a dynamic cluster algorithm called ISODATA is used to cluster all the frames and the frames nearest to the center of each class are automatically extracted as key-frames of the sequence. Unlike many other clustering techniques, the present improved cluster algorithm can automatically address different motion types without any need for specified parameters from users. The proposed method is capable of summarizing motion capture data reliably and efficiently. The present work also provides a meaningful comparison between the results of the proposed key-frame extraction technique and other previous methods. These results are evaluated in terms of metrics that measure reconstructed motion and the mean absolute error value, which are derived from the reconstructed data and the original data. PMID:24511336

  11. A Bayesian method for cluster detection with application to five cancer sites in Puget Sound

    PubMed Central

    Kim, Albert; Wakefield, Jon

    2015-01-01

    Cluster detection is an important public health endeavor and in this paper we describe and apply a recently developed Bayesian method. Commonly-used approaches are based on so-called scan statistics and suffer from a number of difficulties including how to choose a level of significance and how to deal with the possibility of multiple clusters. The basis of our model is to partition the study region into a set of areas which are either “null” or “non-null”, the latter corresponding to clusters (excess risk) or anti-clusters (reduced risk). We demonstrate the Bayesian method and compare with a popular existing approach, using data on breast, brain, lung, prostate and colorectal cancer, in the Puget Sound region of Washington St ate. We address the important issues of sensitivity to the priors, and the incorporation of covariates. The approach is implemented within the freely-available R package SpatialEpi. PMID:26841056

  12. A Method for Generating Simulated Plasmodes and Artificial Test Clusters with User-Defined Shape, Size, and Orientation.

    ERIC Educational Resources Information Center

    Waller, Niels G.; Underhill, J. Michael; Kaiser, Heather A.

    1999-01-01

    Presents a simple method for generating simulated plasmodes and artificial test clusters with user-defined shape, size, and orientation. For "J" clusters, indicator validity is defined as the squared correlation ratio between the cluster indicator and J-1 dummy variables. Illustrates the method through simulation. (SLD)

  13. Cluster detection of diseases in heterogeneous populations: an alternative to scan methods.

    PubMed

    Ramis, Rebeca; Gómez-Barroso, Diana; López-Abente, Gonzalo

    2014-05-01

    Cluster detection has become an important part of the agenda of epidemiologists and public health authorities, the identification of high- and low-risk areas is fundamental in the definition of public health strategies and in the suggestion of potential risks factors. Currently, there are different cluster detection techniques available, the most popular being those using windows to scan the areas within the studied region. However, when these areas are heterogeneous in populations' sizes, scan window methods can lead to inaccurate conclusions. In order to perform cluster detection over heterogeneously populated areas, we developed a method not based on scanning windows but instead on standard mortality ratios (SMR) using irregular spatial aggregation (ISA). Its extension, i.e. irregular spatial aggregation with covariates (ISAC), includes covariates with residuals from Poisson regression. We compared the performance of the method with the flexible shaped spatial scan statistic (FlexScan) using mortality data for stomach and bladder cancer for 8,098 Spanish towns. The results show a collection of clusters for stomach and bladder cancer similar to that detected by ISA and FlexScan. However, in general, clusters detected by FlexScan were bigger and include towns with SMR, which were not statistically significant. For bladder cancer, clusters detected by ISAC differed from those detected by ISA and FlexScan in shape and location. The ISA and ISAC methods could be an alternative to the traditional scan window methods for cluster detection over aggregated data when the areas under study are heterogeneous in terms of population. The simplicity and flexibility of the methods make them more attractive than methods based on more complicated algorithms. PMID:24893029

  14. A semantics-based method for clustering of Chinese web search results

    NASA Astrophysics Data System (ADS)

    Zhang, Hui; Wang, Deqing; Wang, Li; Bi, Zhuming; Chen, Yong

    2014-01-01

    Information explosion is a critical challenge to the development of modern information systems. In particular, when the application of an information system is over the Internet, the amount of information over the web has been increasing exponentially and rapidly. Search engines, such as Google and Baidu, are essential tools for people to find the information from the Internet. Valuable information, however, is still likely submerged in the ocean of search results from those tools. By clustering the results into different groups based on subjects automatically, a search engine with the clustering feature allows users to select most relevant results quickly. In this paper, we propose an online semantics-based method to cluster Chinese web search results. First, we employ the generalised suffix tree to extract the longest common substrings (LCSs) from search snippets. Second, we use the HowNet to calculate the similarities of the words derived from the LCSs, and extract the most representative features by constructing the vocabulary chain. Third, we construct a vector of text features and calculate snippets' semantic similarities. Finally, we improve the Chameleon algorithm to cluster snippets. Extensive experimental results have shown that the proposed algorithm has outperformed over the suffix tree clustering method and other traditional clustering methods.

  15. Quantum chemical analysis of thermodynamics of 2D cluster formation of alkanes at the water/vapor interface in the presence of aliphatic alcohols.

    PubMed

    Vysotsky, Yu B; Kartashynska, E S; Belyaeva, E A; Fainerman, V B; Vollhardt, D; Miller, R

    2015-11-21

    Using the quantum chemical semi-empirical PM3 method it is shown that aliphatic alcohols favor the spontaneous clusterization of vaporous alkanes at the water surface due to the change of adsorption from the barrier to non-barrier mechanism. A theoretical model of the non-barrier mechanism for monolayer formation is developed. In the framework of this model alcohols (or any other surfactants) act as 'floats', which interact with alkane molecules of the vapor phase using their hydrophobic part, whereas the hydrophilic part is immersed into the water phase. This results in a significant increase of contact effectiveness of alkanes with the interface during the adsorption and film formation. The obtained results are in good agreement with the existing experimental data. To test the model the thermodynamic and structural parameters of formation and clusterization are calculated for vaporous alkanes C(n)H(2n+2) (n(CH3) = 6-16) at the water surface in the presence of aliphatic alcohols C(n)H(2n+1)OH (n(OH) = 8-16) at 298 K. It is shown that the values of clusterization enthalpy, entropy and Gibbs' energy per one monomer of the cluster depend on the chain lengths of corresponding alcohols and alkanes, the alcohol molar fraction in the monolayers formed, and the shift of the alkane molecules with respect to the alcohol molecules Δn. Two possible competitive structures of mixed 2D film alkane-alcohol are considered: 2D films 1 with single alcohol molecules enclosed by alkane molecules (the alcohols do not form domains) and 2D films 2 that contain alcohol domains enclosed by alkane molecules. The formation of the alkane films of the first type is nearly independent of the surfactant type present at the interface, but depends on their molar fraction in the monolayer formed and the chain length of the compounds participating in the clusterization, whereas for the formation of the films of the second type the interaction between the hydrophilic parts of the surfactant is

  16. Cool Cluster Correctly Correlated

    SciTech Connect

    Sergey Aleksandrovich Varganov

    2005-12-17

    Atomic clusters are unique objects, which occupy an intermediate position between atoms and condensed matter systems. For a long time it was thought that physical and chemical properties of atomic dusters monotonically change with increasing size of the cluster from a single atom to a condensed matter system. However, recently it has become clear that many properties of atomic clusters can change drastically with the size of the clusters. Because physical and chemical properties of clusters can be adjusted simply by changing the cluster's size, different applications of atomic clusters were proposed. One example is the catalytic activity of clusters of specific sizes in different chemical reactions. Another example is a potential application of atomic clusters in microelectronics, where their band gaps can be adjusted by simply changing cluster sizes. In recent years significant advances in experimental techniques allow one to synthesize and study atomic clusters of specified sizes. However, the interpretation of the results is often difficult. The theoretical methods are frequently used to help in interpretation of complex experimental data. Most of the theoretical approaches have been based on empirical or semiempirical methods. These methods allow one to study large and small dusters using the same approximations. However, since empirical and semiempirical methods rely on simple models with many parameters, it is often difficult to estimate the quantitative and even qualitative accuracy of the results. On the other hand, because of significant advances in quantum chemical methods and computer capabilities, it is now possible to do high quality ab-initio calculations not only on systems of few atoms but on clusters of practical interest as well. In addition to accurate results for specific clusters, such methods can be used for benchmarking of different empirical and semiempirical approaches. The atomic clusters studied in this work contain from a few atoms to

  17. A New Method for the Detection of Galaxy Clusters in X-Ray Surveys

    SciTech Connect

    Piacentine, J.M.; Marshall, P.J.; Peterson, J.R.; Andersson, K.E.

    2005-01-01

    For many years the power of counting clusters of galaxies as a function of their mass has been recognized as a powerful cosmological probe; however, we are only now beginning to acquire data from dedicated surveys with sufcient sky coverage and sensitivity to measure the cluster population out to distances where the dark energy came to dominate the Universe’s evolution. One such survey uses the XMM X-ray telescope to scan a large area of sky, detecting the X-ray photons from the hot plasma that lies in the deep potential wells of massive clusters of galaxies. These clusters appear as extended (not point-like) objects, each providing just a few hundred photons in a typical observation. The detection of extended sources in such a low signal-to-noise situation is an important problem in astrophysics: we attempt to solve it by using as much prior information as possible, translating our experience with wellmeasured clusters to define a “template” cluster that can be varied and matched to the features seen in the XMM images. In this work we adapt an existing Monte Carlo analysis code for this problem. Two detection templates were dened and their suitability explored using simulated data; the method was then applied to a publically avalable XMM observation of a “blank” field. Presented are the encouraging results of this series of experiments, suggesting that this approach continue to be developed for future cluster-identication endeavours.

  18. Sunyaev-Zeldovich signal processing and temperature-velocity moment method for individual clusters

    NASA Astrophysics Data System (ADS)

    Chluba, Jens; Switzer, Eric; Nelson, Kaylea; Nagai, Daisuke

    2013-04-01

    Future high-resolution, high-sensitivity Sunyaev-Zeldovich (SZ) observations of individual clusters will provide an exciting opportunity to answer specific questions about the dynamical state of the intracluster medium (ICM). In this paper we develop a new method that clearly shows the connection of the SZ signal with the underlying cluster model. We include relativistic temperature and kinematic corrections in the single-scattering approximation, allowing studies of hot clusters. In our approach, particular moments of the temperature and velocity field along the line-of-sight determine the precise spectral shape and morphology of the SZ signal. We illustrate how to apply our method to different cluster models, highlighting parameter degeneracies and instrumental effects that are important for interpreting future high-resolution SZ data. Our analysis shows that line-of-sight temperature variations can introduce significant biases in the derived SZ temperature and peculiar velocity. We furthermore discuss how the position of the SZ null is affected by the cluster's temperature and velocity structure. Our computations indicate that the SZ signal around the null alone is rather insensitive to different cluster models and that high-frequency channels add a large leverage in this respect. We also apply our method to recent high-sensitivity SZ data of the Bullet cluster, showing how the results can be linked to line-of-sight variations in the electron temperature. The tools developed here as part of SZPACK should be useful for analysing high-resolution SZ data and computing SZ maps from simulated clusters.

  19. Indium clustering in a-plane InGaN quantum wells as evidenced by atom probe tomography

    SciTech Connect

    Tang, Fengzai; Zhu, Tongtong; Oehler, Fabrice; Fu, Wai Yuen; Griffiths, James T.; Massabuau, Fabien C.-P.; Kappers, Menno J.; Oliver, Rachel A.; Martin, Tomas L.; Bagot, Paul A. J.; Moody, Michael P.

    2015-02-16

    Atom probe tomography (APT) has been used to characterize the distribution of In atoms within non-polar a-plane InGaN quantum wells (QWs) grown on a GaN pseudo-substrate produced using epitaxial lateral overgrowth. Application of the focused ion beam microscope enabled APT needles to be prepared from the low defect density regions of the grown sample. A complementary analysis was also undertaken on QWs having comparable In contents grown on polar c-plane sample pseudo-substrates. Both frequency distribution and modified nearest neighbor analyses indicate a statistically non-randomized In distribution in the a-plane QWs, but a random distribution in the c-plane QWs. This work not only provides insights into the structure of non-polar a-plane QWs but also shows that APT is capable of detecting as-grown nanoscale clustering in InGaN and thus validates the reliability of earlier APT analyses of the In distribution in c-plane InGaN QWs which show no such clustering.

  20. An effective trust-based recommendation method using a novel graph clustering algorithm

    NASA Astrophysics Data System (ADS)

    Moradi, Parham; Ahmadian, Sajad; Akhlaghian, Fardin

    2015-10-01

    Recommender systems are programs that aim to provide personalized recommendations to users for specific items (e.g. music, books) in online sharing communities or on e-commerce sites. Collaborative filtering methods are important and widely accepted types of recommender systems that generate recommendations based on the ratings of like-minded users. On the other hand, these systems confront several inherent issues such as data sparsity and cold start problems, caused by fewer ratings against the unknowns that need to be predicted. Incorporating trust information into the collaborative filtering systems is an attractive approach to resolve these problems. In this paper, we present a model-based collaborative filtering method by applying a novel graph clustering algorithm and also considering trust statements. In the proposed method first of all, the problem space is represented as a graph and then a sparsest subgraph finding algorithm is applied on the graph to find the initial cluster centers. Then, the proposed graph clustering algorithm is performed to obtain the appropriate users/items clusters. Finally, the identified clusters are used as a set of neighbors to recommend unseen items to the current active user. Experimental results based on three real-world datasets demonstrate that the proposed method outperforms several state-of-the-art recommender system methods.

  1. Least squares regression methods for clustered ROC data with discrete covariates.

    PubMed

    Tang, Liansheng Larry; Zhang, Wei; Li, Qizhai; Ye, Xuan; Chan, Leighton

    2016-07-01

    The receiver operating characteristic (ROC) curve is a popular tool to evaluate and compare the accuracy of diagnostic tests to distinguish the diseased group from the nondiseased group when test results from tests are continuous or ordinal. A complicated data setting occurs when multiple tests are measured on abnormal and normal locations from the same subject and the measurements are clustered within the subject. Although least squares regression methods can be used for the estimation of ROC curve from correlated data, how to develop the least squares methods to estimate the ROC curve from the clustered data has not been studied. Also, the statistical properties of the least squares methods under the clustering setting are unknown. In this article, we develop the least squares ROC methods to allow the baseline and link functions to differ, and more importantly, to accommodate clustered data with discrete covariates. The methods can generate smooth ROC curves that satisfy the inherent continuous property of the true underlying curve. The least squares methods are shown to be more efficient than the existing nonparametric ROC methods under appropriate model assumptions in simulation studies. We apply the methods to a real example in the detection of glaucomatous deterioration. We also derive the asymptotic properties of the proposed methods. PMID:26848938

  2. Note: Excited State Studies of Ozone using State-Specific Multireference Coupled Cluster Methods

    SciTech Connect

    Bhaskaran-Nair, Kiran; Kowalski, Karol

    2012-12-07

    Vertical excitation energies obtained with state-specific multi-reference coupled cluster (MRCC) methods are reported for the ozone molecule. Using state-specific MRCC non-iterative methods with singles, doubles, and non-iterative triples (MRCCSD(T)) we obtain 4.40 eV for the challenging doubly excited 21A1 state when using a reliable model space. This estimate is in good agreement with experiment (4.5 eV). We also compare our MRCC results with the excitation energies obtained with high-order equation-of-motion coupled cluster methods

  3. Novel method for Ag colloidal cluster formation by laser ablation at the air-liquid interface

    NASA Astrophysics Data System (ADS)

    Nishi, Teppei; Akimoto, Yusuke; Takahashi, Naoko; Kitazumi, Kosuke; Kajiya, Shuji; Watanabe, Yoshihide

    2015-09-01

    We report a novel method for formation of sub-nanoclusters by laser ablation at the air-liquid interface. The density of plasma induced by laser ablation at the air-liquid interface should be lower than that produced by laser ablation in liquid. In the lower density plasma, the produced clusters rarely grow or aggregate into larger clusters because the collision probability is low, resulting in the formation of small clusters. Ag sub-nanoclusters were observed by electrospray ionization mass spectrometry (ESI-MS) and X-ray photoelectron spectroscopy (XPS). These results show that low-density plasma can be applied to small-cluster formation and that laser ablation at the air-liquid interface produces a good reactive field for the formation of sub-nanoclusters. Our results highlight the importance of low-density plasma induced at the air-liquid interface for sub-nanocluster formation.

  4. A polymerization-based method to construct a plasmid containing clustered DNA damage and a mismatch.

    PubMed

    Takahashi, Momoko; Akamatsu, Ken; Shikazono, Naoya

    2016-10-01

    Exposure of biological materials to ionizing radiation often induces clustered DNA damage. The mutagenicity of clustered DNA damage can be analyzed with plasmids carrying a clustered DNA damage site, in which the strand bias of a replicating plasmid (i.e., the degree to which each of the two strands of the plasmid are used as the template for replication of the plasmid) can help to clarify how clustered DNA damage enhances the mutagenic potential of comprising lesions. Placement of a mismatch near a clustered DNA damage site can help to determine the strand bias, but present plasmid-based methods do not allow insertion of a mismatch at a given site in the plasmid. Here, we describe a polymerization-based method for constructing a plasmid containing clustered DNA lesions and a mismatch. The presence of a DNA lesion and a mismatch in the plasmid was verified by enzymatic treatment and by determining the relative abundance of the progeny plasmids derived from each of the two strands of the plasmid. PMID:27449134

  5. Coresets vs clustering: comparison of methods for redundancy reduction in very large white matter fiber sets

    NASA Astrophysics Data System (ADS)

    Alexandroni, Guy; Zimmerman Moreno, Gali; Sochen, Nir; Greenspan, Hayit

    2016-03-01

    Recent advances in Diffusion Weighted Magnetic Resonance Imaging (DW-MRI) of white matter in conjunction with improved tractography produce impressive reconstructions of White Matter (WM) pathways. These pathways (fiber sets) often contain hundreds of thousands of fibers, or more. In order to make fiber based analysis more practical, the fiber set needs to be preprocessed to eliminate redundancies and to keep only essential representative fibers. In this paper we demonstrate and compare two distinctive frameworks for selecting this reduced set of fibers. The first framework entails pre-clustering the fibers using k-means, followed by Hierarchical Clustering and replacing each cluster with one representative. For the second clustering stage seven distance metrics were evaluated. The second framework is based on an efficient geometric approximation paradigm named coresets. Coresets present a new approach to optimization and have huge success especially in tasks requiring large computation time and/or memory. We propose a modified version of the coresets algorithm, Density Coreset. It is used for extracting the main fibers from dense datasets, leaving a small set that represents the main structures and connectivity of the brain. A novel approach, based on a 3D indicator structure, is used for comparing the frameworks. This comparison was applied to High Angular Resolution Diffusion Imaging (HARDI) scans of 4 healthy individuals. We show that among the clustering based methods, that cosine distance gives the best performance. In comparing the clustering schemes with coresets, Density Coreset method achieves the best performance.

  6. Study of Optical Properties on Fractal Aggregation Using the GMM Method by Different Cluster Parameters

    NASA Astrophysics Data System (ADS)

    Chang, Kuo-En; Lin, Tang-Huang; Lien, Wei-Hung

    2015-04-01

    Anthropogenic pollutants or smoke from biomass burning contribute significantly to global particle aggregation emissions, yet their aggregate formation and resulting ensemble optical properties are poorly understood and parameterized in climate models. Particle aggregation refers to formation of clusters in a colloidal suspension. In clustering algorithms, many parameters, such as fractal dimension, number of monomers, radius of monomer, and refractive index real part and image part, will alter the geometries and characteristics of the fractal aggregation and change ensemble optical properties further. The cluster-cluster aggregation algorithm (CCA) is used to specify the geometries of soot and haze particles. In addition, the Generalized Multi-particle Mie (GMM) method is utilized to compute the Mie solution from a single particle to the multi particle case. This computer code for the calculation of the scattering by an aggregate of spheres in a fixed orientation and the experimental data have been made publicly available. This study for the model inputs of optical determination of the monomer radius, the number of monomers per cluster, and the fractal dimension is presented. The main aim in this study is to analyze and contrast several parameters of cluster aggregation aforementioned which demonstrate significant differences of optical properties using the GMM method finally. Keywords: optical properties, fractal aggregation, GMM, CCA

  7. Dynamic Quantum Clustering: A Tool for Unsupervised Exploration of Structures in Data

    SciTech Connect

    Weinstein, Marvin; Horn, David; /Tel Aviv U.

    2008-10-30

    A given set of data-points in some feature space may be associated with a Schroedinger equation whose potential is determined by the data. This is known to lead to good clustering solutions. Here we extend this approach into a full-fledged dynamical scheme using a time-dependent Schroedinger equation with a small diffusion component. Moreover, we approximate this Hamiltonian formalism by a truncated calculation within a set of Gaussian wave functions (coherent states) centered around the original points. This allows for analytic evaluation of the time evolution of all such states, opening up the possibility of exploration of relationships among data-points through observation of varying dynamical-distances among points and convergence of points into clusters. This formalism may be further supplemented by preprocessing, such as dimensional reduction through singular value decomposition or feature filtering.

  8. Dynamic quantum clustering: a tool for visual exploration of structures in data

    SciTech Connect

    Weinstein, Marvin; Horn, David; /Tel Aviv U.

    2009-10-17

    A given set of data-points in some feature space may be associated with a Schroedinger equation whose potential is determined by the data. This is known to lead to good clustering solutions. Here we extend this approach into a full-fledged dynamical scheme using a time-dependent Schroedinger equation. Moreover, we approximate this Hamiltonian formalism by a truncated calculation within a set of Gaussian wave functions (coherent states) centered around the original points. This allows for analytic evaluation of the time evolution of all such states, opening up the possibility of exploration of relationships among data-points through observation of varying dynamical-distances among points and convergence of points into clusters. This formalism may be further supplemented by preprocessing, such as dimensional reduction through singular value decomposition or feature filtering.

  9. Polar clusters in impurity-doped quantum paraelectric K1-xLixTaO3

    NASA Astrophysics Data System (ADS)

    Geneste, Grégory; Kiat, Jean-Michel; Yokota, Hiroko; Uesu, Yoshiaki; Porcher, Florence

    2010-04-01

    From density-functional calculations, we show that large off-center motions (≈1.0Å) of Li impurities in the KTaO3 matrix (studied at 3.7% concentration) create very anisotropic polar clusters oriented along the Li off-center dipole. The polarization induced by Li in the matrix decreases very sharply in the lateral directions so that polar clusters are only ≈ two lattice constants thick (one-dimensional or needlelike clusters). The polarization in such polar regions is mainly constituted by the displacements in the (highly polarizable) matrix rather than by the impurity itself. These results suggest that Li-doped potassium tantalate (3.7% concentration) is not ferroelectric at low temperature and rather behaves as a relaxor. These small polar zones around Li correlate at TB to form larger polar nanoregions, in which the matrix remains however nonpolar. This is confirmed by a low temperature neutron-diffraction analysis showing that the KTaO3 matrix remains paraelectric. Li-doped KTaO3 is an order-disorder system with a very deep local potential felt by the Li impurities (≈-200meV) . The energy barrier for Li hopping is estimated at 80-90 meV. An analytic expression for this local potential is provided, as well as a simple model describing the energetics of K1-xLixTaO3 .

  10. Cluster Method Analysis of K. S. C. Image

    NASA Technical Reports Server (NTRS)

    Rodriguez, Joe, Jr.; Desai, M.

    1997-01-01

    Information obtained from satellite-based systems has moved to the forefront as a method in the identification of many land cover types. Identification of different land features through remote sensing is an effective tool for regional and global assessment of geometric characteristics. Classification data acquired from remote sensing images have a wide variety of applications. In particular, analysis of remote sensing images have special applications in the classification of various types of vegetation. Results obtained from classification studies of a particular area or region serve towards a greater understanding of what parameters (ecological, temporal, etc.) affect the region being analyzed. In this paper, we make a distinction between both types of classification approaches although, focus is given to the unsupervised classification method using 1987 Thematic Mapped (TM) images of Kennedy Space Center.

  11. A Cluster-based Method to Map Urban Area from DMSP/OLS Nightlights

    SciTech Connect

    Zhou, Yuyu; Smith, Steven J.; Elvidge, Christopher; Zhao, Kaiguang; Thomson, Allison M.; Imhoff, Marc L.

    2014-05-05

    Accurate information of urban areas at regional and global scales is important for both the science and policy-making communities. The Defense Meteorological Satellite Program/Operational Linescan System (DMSP/OLS) nighttime stable light data (NTL) provide a potential way to map urban area and its dynamics economically and timely. In this study, we developed a cluster-based method to estimate the optimal thresholds and map urban extents from the DMSP/OLS NTL data in five major steps, including data preprocessing, urban cluster segmentation, logistic model development, threshold estimation, and urban extent delineation. Different from previous fixed threshold method with over- and under-estimation issues, in our method the optimal thresholds are estimated based on cluster size and overall nightlight magnitude in the cluster, and they vary with clusters. Two large countries of United States and China with different urbanization patterns were selected to map urban extents using the proposed method. The result indicates that the urbanized area occupies about 2% of total land area in the US ranging from lower than 0.5% to higher than 10% at the state level, and less than 1% in China, ranging from lower than 0.1% to about 5% at the province level with some municipalities as high as 10%. The derived thresholds and urban extents were evaluated using high-resolution land cover data at the cluster and regional levels. It was found that our method can map urban area in both countries efficiently and accurately. Compared to previous threshold techniques, our method reduces the over- and under-estimation issues, when mapping urban extent over a large area. More important, our method shows its potential to map global urban extents and temporal dynamics using the DMSP/OLS NTL data in a timely, cost-effective way.

  12. A scheme for secure quantum communication network with authentication using GHZ-like states and cluster states controlled teleportation

    NASA Astrophysics Data System (ADS)

    Naseri, Mosayeb; Raji, Mehrdad Ahmadzadeh; Hantehzadeh, Mohamad Reza; Farouk, Ahmed; Boochani, Arash; Solaymani, Shahram

    2015-11-01

    We propose a scheme for a secure message communication network with authentication following the idea in controlled teleportation. In this scheme, the servers of the network provide the service to prepare the entangled states as quantum channels. For preventing the eavesdropping, a security checking method is suggested. After the security check, any two users in the network may communicate securely and directly under the control of the servers on the network.

  13. Evaluation of hierarchical agglomerative cluster analysis methods for discrimination of primary biological aerosol

    NASA Astrophysics Data System (ADS)

    Crawford, I.; Ruske, S.; Topping, D. O.; Gallagher, M. W.

    2015-11-01

    In this paper we present improved methods for discriminating and quantifying primary biological aerosol particles (PBAPs) by applying hierarchical agglomerative cluster analysis to multi-parameter ultraviolet-light-induced fluorescence (UV-LIF) spectrometer data. The methods employed in this study can be applied to data sets in excess of 1 × 106 points on a desktop computer, allowing for each fluorescent particle in a data set to be explicitly clustered. This reduces the potential for misattribution found in subsampling and comparative attribution methods used in previous approaches, improving our capacity to discriminate and quantify PBAP meta-classes. We evaluate the performance of several hierarchical agglomerative cluster analysis linkages and data normalisation methods using laboratory samples of known particle types and an ambient data set. Fluorescent and non-fluorescent polystyrene latex spheres were sampled with a Wideband Integrated Bioaerosol Spectrometer (WIBS-4) where the optical size, asymmetry factor and fluorescent measurements were used as inputs to the analysis package. It was found that the Ward linkage with z-score or range normalisation performed best, correctly attributing 98 and 98.1 % of the data points respectively. The best-performing methods were applied to the BEACHON-RoMBAS (Bio-hydro-atmosphere interactions of Energy, Aerosols, Carbon, H2O, Organics and Nitrogen-Rocky Mountain Biogenic Aerosol Study) ambient data set, where it was found that the z-score and range normalisation methods yield similar results, with each method producing clusters representative of fungal spores and bacterial aerosol, consistent with previous results. The z-score result was compared to clusters generated with previous approaches (WIBS AnalysiS Program, WASP) where we observe that the subsampling and comparative attribution method employed by WASP results in the overestimation of the fungal spore concentration by a factor of 1.5 and the underestimation of

  14. Evaluation of hierarchical agglomerative cluster analysis methods for discrimination of primary biological aerosol

    NASA Astrophysics Data System (ADS)

    Crawford, I.; Ruske, S.; Topping, D. O.; Gallagher, M. W.

    2015-07-01

    In this paper we present improved methods for discriminating and quantifying Primary Biological Aerosol Particles (PBAP) by applying hierarchical agglomerative cluster analysis to multi-parameter ultra violet-light induced fluorescence (UV-LIF) spectrometer data. The methods employed in this study can be applied to data sets in excess of 1×106 points on a desktop computer, allowing for each fluorescent particle in a dataset to be explicitly clustered. This reduces the potential for misattribution found in subsampling and comparative attribution methods used in previous approaches, improving our capacity to discriminate and quantify PBAP meta-classes. We evaluate the performance of several hierarchical agglomerative cluster analysis linkages and data normalisation methods using laboratory samples of known particle types and an ambient dataset. Fluorescent and non-fluorescent polystyrene latex spheres were sampled with a Wideband Integrated Bioaerosol Spectrometer (WIBS-4) where the optical size, asymmetry factor and fluorescent measurements were used as inputs to the analysis package. It was found that the Ward linkage with z-score or range normalisation performed best, correctly attributing 98 and 98.1 % of the data points respectively. The best performing methods were applied to the BEACHON-RoMBAS ambient dataset where it was found that the z-score and range normalisation methods yield similar results with each method producing clusters representative of fungal spores and bacterial aerosol, consistent with previous results. The z-score result was compared to clusters generated with previous approaches (WIBS AnalysiS Program, WASP) where we observe that the subsampling and comparative attribution method employed by WASP results in the overestimation of the fungal spore concentration by a factor of 1.5 and the underestimation of bacterial aerosol concentration by a factor of 5. We suggest that this likely due to errors arising from misatrribution due to poor

  15. Quantum image pseudocolor coding based on the density-stratified method

    NASA Astrophysics Data System (ADS)

    Jiang, Nan; Wu, Wenya; Wang, Luo; Zhao, Na

    2015-05-01

    Pseudocolor processing is a branch of image enhancement. It dyes grayscale images to color images to make the images more beautiful or to highlight some parts on the images. This paper proposes a quantum image pseudocolor coding scheme based on the density-stratified method which defines a colormap and changes the density value from gray to color parallel according to the colormap. Firstly, two data structures: quantum image GQIR and quantum colormap QCR are reviewed or proposed. Then, the quantum density-stratified algorithm is presented. Based on them, the quantum realization in the form of circuits is given. The main advantages of the quantum version for pseudocolor processing over the classical approach are that it needs less memory and can speed up the computation. Two kinds of examples help us to describe the scheme further. Finally, the future work are analyzed.

  16. The panel-clustering method for the wave equation in two spatial dimensions

    NASA Astrophysics Data System (ADS)

    Falletta, Silvia; Sauter, Stefan A.

    2016-01-01

    We consider the numerical solution of the wave equation in a two-dimensional domain and start from a boundary integral formulation for its discretization. We employ the convolution quadrature (CQ) for the temporal and a Galerkin boundary element method (BEM) for the spatial discretization. Our main focus is the sparse approximation of the arising sequence of boundary integral operators by panel clustering. This requires the definition of an appropriate admissibility condition such that the arising kernel functions can be efficiently approximated on admissible blocks. The resulting method has a complexity of O (N (N + M) q 4 + s) , s ∈ { 0 , 1 } , where N is the number of time points, M denotes the dimension of the boundary element space, and q = O (log ⁡ (NM)) is the order of the panel-clustering expansion. Numerical experiments will illustrate the efficiency and accuracy of the proposed CQ-BEM method with panel clustering.

  17. Progress toward scalable tomography of quantum maps using twirling-based methods and information hierarchies

    SciTech Connect

    Lopez, Cecilia C.; Bendersky, Ariel; Paz, Juan Pablo; Cory, David G.

    2010-06-15

    We present in a unified manner the existing methods for scalable partial quantum process tomography. We focus on two main approaches: the one presented in Bendersky et al. [Phys. Rev. Lett. 100, 190403 (2008)] and the ones described, respectively, in Emerson et al. [Science 317, 1893 (2007)] and Lopez et al. [Phys. Rev. A 79, 042328 (2009)], which can be combined together. The methods share an essential feature: They are based on the idea that the tomography of a quantum map can be efficiently performed by studying certain properties of a twirling of such a map. From this perspective, in this paper we present extensions, improvements, and comparative analyses of the scalable methods for partial quantum process tomography. We also clarify the significance of the extracted information, and we introduce interesting and useful properties of the {chi}-matrix representation of quantum maps that can be used to establish a clearer path toward achieving full tomography of quantum processes in a scalable way.

  18. Quantum Monte Carlo Methods for First Principles Simulation of Liquid Water

    ERIC Educational Resources Information Center

    Gergely, John Robert

    2009-01-01

    Obtaining an accurate microscopic description of water structure and dynamics is of great interest to molecular biology researchers and in the physics and quantum chemistry simulation communities. This dissertation describes efforts to apply quantum Monte Carlo methods to this problem with the goal of making progress toward a fully "ab initio"…

  19. An Efficient Initialization Method for K-Means Clustering of Hyperspectral Data

    NASA Astrophysics Data System (ADS)

    Alizade Naeini, A.; Jamshidzadeh, A.; Saadatseresht, M.; Homayouni, S.

    2014-10-01

    K-means is definitely the most frequently used partitional clustering algorithm in the remote sensing community. Unfortunately due to its gradient decent nature, this algorithm is highly sensitive to the initial placement of cluster centers. This problem deteriorates for the high-dimensional data such as hyperspectral remotely sensed imagery. To tackle this problem, in this paper, the spectral signatures of the endmembers in the image scene are extracted and used as the initial positions of the cluster centers. For this purpose, in the first step, A Neyman-Pearson detection theory based eigen-thresholding method (i.e., the HFC method) has been employed to estimate the number of endmembers in the image. Afterwards, the spectral signatures of the endmembers are obtained using the Minimum Volume Enclosing Simplex (MVES) algorithm. Eventually, these spectral signatures are used to initialize the k-means clustering algorithm. The proposed method is implemented on a hyperspectral dataset acquired by ROSIS sensor with 103 spectral bands over the Pavia University campus, Italy. For comparative evaluation, two other commonly used initialization methods (i.e., Bradley & Fayyad (BF) and Random methods) are implemented and compared. The confusion matrix, overall accuracy and Kappa coefficient are employed to assess the methods' performance. The evaluations demonstrate that the proposed solution outperforms the other initialization methods and can be applied for unsupervised classification of hyperspectral imagery for landcover mapping.

  20. Hydrogen-bond assisted enormous broadening of infrared spectra of phenol-water cationic cluster: An ab initio mixed quantum-classical study

    NASA Astrophysics Data System (ADS)

    Yamashita, Takefumi; Takatsuka, Kazuo

    2007-02-01

    The infrared spectrum of phenol-water cationic cluster, [PhOH•H2O]+, taken by Sawamura et al. [J. Phys. Chem. 100, 8131 (1996)] is puzzling in that the peak due to the stretching mode of the phenolic OH (3657cm-1 for a neutral monomer and 3524cm-1 for PhOH•H2O) seemingly disappears and instead an extremely broad tail extending down to 2900cm-1 is observed. The present authors theoretically ascribe this anomalous spectrum to an inhomogeneous broadening of the OH stretching peak caused by the hydrogen bond, the strength of which has been greatly enhanced by ionization of the phenyl ring. Indeed they estimate that the peak position is at 2300cm-1 and the spectral width can become as wide as 1000cm-1 at the cluster energy of 32kcal/mol. This surprisingly wide broadening can be generic in hydrogen-bond systems, which in turn is useful to study the nature of the hydrogen-bond assisted dynamics in various systems such as those in DNA and proteins. To study the present system quantitatively, the authors have developed an ab initio mixed quantum-classical method, in which the nuclear motions on an adiabatic ab initio potential surface are treated such that only the OH stretching motion is described quantum mechanically, while all the other remaining modes are treated classically with on-the-fly scheme. This method includes the implementation of many numerical methodologies, which enables it to deal with a relatively large molecular system. With this theoretical method, the authors analyze the present anomalous broadening in a great detail. In particular, they suggest that one can extract direct information about the hydrogen-bond dynamics with respect to the clear correlation between the vibrational excitation energy of the OH stretching and intermolecular distance by means of a time-resolved infrared spectroscopy: Reflecting the slow and wide-range variation of the intermolecular distance of the relevant hydrogen bond, the time-resolved spectrum is predicted to vary

  1. Weighing the Giants - I. Weak-lensing masses for 51 massive galaxy clusters: project overview, data analysis methods and cluster images

    NASA Astrophysics Data System (ADS)

    von der Linden, Anja; Allen, Mark T.; Applegate, Douglas E.; Kelly, Patrick L.; Allen, Steven W.; Ebeling, Harald; Burchat, Patricia R.; Burke, David L.; Donovan, David; Morris, R. Glenn; Blandford, Roger; Erben, Thomas; Mantz, Adam

    2014-03-01

    uncertainty for our weak-lensing mass measurements. In accompanying papers, we discuss the key aspects of our photometric calibration and photometric redshift measurements (Kelly et al.), and measure cluster masses using two methods, including a novel Bayesian weak-lensing approach that makes full use of the photometric redshift probability distributions for individual background galaxies (Applegate et al.). In subsequent papers, we will incorporate these weak-lensing mass measurements into a self-consistent framework to simultaneously determine cluster scaling relations and cosmological parameters.

  2. Clustering of attitudes towards obesity: a mixed methods study of Australian parents and children

    PubMed Central

    2013-01-01

    Background Current population-based anti-obesity campaigns often target individuals based on either weight or socio-demographic characteristics, and give a ‘mass’ message about personal responsibility. There is a recognition that attempts to influence attitudes and opinions may be more effective if they resonate with the beliefs that different groups have about the causes of, and solutions for, obesity. Limited research has explored how attitudinal factors may inform the development of both upstream and downstream social marketing initiatives. Methods Computer-assisted face-to-face interviews were conducted with 159 parents and 184 of their children (aged 9–18 years old) in two Australian states. A mixed methods approach was used to assess attitudes towards obesity, and elucidate why different groups held various attitudes towards obesity. Participants were quantitatively assessed on eight dimensions relating to the severity and extent, causes and responsibility, possible remedies, and messaging strategies. Cluster analysis was used to determine attitudinal clusters. Participants were also able to qualify each answer. Qualitative responses were analysed both within and across attitudinal clusters using a constant comparative method. Results Three clusters were identified. Concerned Internalisers (27% of the sample) judged that obesity was a serious health problem, that Australia had among the highest levels of obesity in the world and that prevalence was rapidly increasing. They situated the causes and remedies for the obesity crisis in individual choices. Concerned Externalisers (38% of the sample) held similar views about the severity and extent of the obesity crisis. However, they saw responsibility and remedies as a societal rather than an individual issue. The final cluster, the Moderates, which contained significantly more children and males, believed that obesity was not such an important public health issue, and judged the extent of obesity to be

  3. System and Method for Outlier Detection via Estimating Clusters

    NASA Technical Reports Server (NTRS)

    Iverson, David J. (Inventor)

    2016-01-01

    An efficient method and system for real-time or offline analysis of multivariate sensor data for use in anomaly detection, fault detection, and system health monitoring is provided. Models automatically derived from training data, typically nominal system data acquired from sensors in normally operating conditions or from detailed simulations, are used to identify unusual, out of family data samples (outliers) that indicate possible system failure or degradation. Outliers are determined through analyzing a degree of deviation of current system behavior from the models formed from the nominal system data. The deviation of current system behavior is presented as an easy to interpret numerical score along with a measure of the relative contribution of each system parameter to any off-nominal deviation. The techniques described herein may also be used to "clean" the training data.

  4. A fuzzy clustering vessel segmentation method incorporating line-direction information

    NASA Astrophysics Data System (ADS)

    Wang, Zhimin; Xiong, Wei; Huang, Weimin; Zhou, Jiayin; Venkatesh, Sudhakar K.

    2012-02-01

    A data clustering based vessel segmentation method is proposed for automatic liver vasculature segmentation in CT images. It consists of a novel similarity measure which incorporates the spatial context, vesselness information and line-direction information in a unique way. By combining the line-direction information and spatial information into the data clustering process, the proposed method is able to take care of the fine details of the vessel tree and suppress the image noise and artifacts at the same time. The proposed algorithm has been evaluated on the real clinical contrast-enhanced CT images, and achieved excellent segmentation accuracy without any experimentally set parameters.

  5. Clustering method and representative feeder selection for the California solar initiative

    SciTech Connect

    Broderick, Robert Joseph; Williams, Joseph R.; Munoz-Ramos, Karina

    2014-02-01

    The screening process for DG interconnection procedures needs to be improved in order to increase the PV deployment level on the distribution grid. A significant improvement in the current screening process could be achieved by finding a method to classify the feeders in a utility service territory and determine the sensitivity of particular groups of distribution feeders to the impacts of high PV deployment levels. This report describes the utility distribution feeder characteristics in California for a large dataset of 8,163 feeders and summarizes the California feeder population including the range of characteristics identified and most important to hosting capacity. The report describes the set of feeders that are identified for modeling and analysis as well as feeders identified for the control group. The report presents a method for separating a utilitys distribution feeders into unique clusters using the k-means clustering algorithm. An approach for determining the feeder variables of interest for use in a clustering algorithm is also described. The report presents an approach for choosing the feeder variables to be utilized in the clustering process and a method is identified for determining the optimal number of representative clusters.

  6. Dissecting trait heterogeneity: a comparison of three clustering methods applied to genotypic data

    PubMed Central

    Thornton-Wells, Tricia A; Moore, Jason H; Haines, Jonathan L

    2006-01-01

    Background Trait heterogeneity, which exists when a trait has been defined with insufficient specificity such that it is actually two or more distinct traits, has been implicated as a confounding factor in traditional statistical genetics of complex human disease. In the absence of detailed phenotypic data collected consistently in combination with genetic data, unsupervised computational methodologies offer the potential for discovering underlying trait heterogeneity. The performance of three such methods – Bayesian Classification, Hypergraph-Based Clustering, and Fuzzy k-Modes Clustering – appropriate for categorical data were compared. Also tested was the ability of these methods to detect trait heterogeneity in the presence of locus heterogeneity and/or gene-gene interaction, which are two other complicating factors in discovering genetic models of complex human disease. To determine the efficacy of applying the Bayesian Classification method to real data, the reliability of its internal clustering metrics at finding good clusterings was evaluated using permutation testing. Results Bayesian Classification outperformed the other two methods, with the exception that the Fuzzy k-Modes Clustering performed best on the most complex genetic model. Bayesian Classification achieved excellent recovery for 75% of the datasets simulated under the simplest genetic model, while it achieved moderate recovery for 56% of datasets with a sample size of 500 or more (across all simulated models) and for 86% of datasets with 10 or fewer nonfunctional loci (across all simulated models). Neither Hypergraph Clustering nor Fuzzy k-Modes Clustering achieved good or excellent cluster recovery for a majority of datasets even under a restricted set of conditions. When using the average log of class strength as the internal clustering metric, the false positive rate was controlled very well, at three percent or less for all three significance levels (0.01, 0.05, 0.10), and the false

  7. Accurate numerical verification of the instanton method for macroscopic quantum tunneling: Dynamics of phase slips

    SciTech Connect

    Danshita, Ippei; Polkovnikov, Anatoli

    2010-09-01

    We study the quantum dynamics of supercurrents of one-dimensional Bose gases in a ring optical lattice to verify instanton methods applied to coherent macroscopic quantum tunneling (MQT). We directly simulate the real-time quantum dynamics of supercurrents, where a coherent oscillation between two macroscopically distinct current states occurs due to MQT. The tunneling rate extracted from the coherent oscillation is compared with that given by the instanton method. We find that the instanton method is quantitatively accurate when the effective Planck's constant is sufficiently small. We also find phase slips associated with the oscillations.

  8. A multi-similarity spectral clustering method for community detection in dynamic networks

    PubMed Central

    Qin, Xuanmei; Dai, Weidi; Jiao, Pengfei; Wang, Wenjun; Yuan, Ning

    2016-01-01

    Community structure is one of the fundamental characteristics of complex networks. Many methods have been proposed for community detection. However, most of these methods are designed for static networks and are not suitable for dynamic networks that evolve over time. Recently, the evolutionary clustering framework was proposed for clustering dynamic data, and it can also be used for community detection in dynamic networks. In this paper, a multi-similarity spectral (MSSC) method is proposed as an improvement to the former evolutionary clustering method. To detect the community structure in dynamic networks, our method considers the different similarity metrics of networks. First, multiple similarity matrices are constructed for each snapshot of dynamic networks. Then, a dynamic co-training algorithm is proposed by bootstrapping the clustering of different similarity measures. Compared with a number of baseline models, the experimental results show that the proposed MSSC method has better performance on some widely used synthetic and real-world datasets with ground-truth community structure that change over time. PMID:27528179

  9. A multi-similarity spectral clustering method for community detection in dynamic networks.

    PubMed

    Qin, Xuanmei; Dai, Weidi; Jiao, Pengfei; Wang, Wenjun; Yuan, Ning

    2016-01-01

    Community structure is one of the fundamental characteristics of complex networks. Many methods have been proposed for community detection. However, most of these methods are designed for static networks and are not suitable for dynamic networks that evolve over time. Recently, the evolutionary clustering framework was proposed for clustering dynamic data, and it can also be used for community detection in dynamic networks. In this paper, a multi-similarity spectral (MSSC) method is proposed as an improvement to the former evolutionary clustering method. To detect the community structure in dynamic networks, our method considers the different similarity metrics of networks. First, multiple similarity matrices are constructed for each snapshot of dynamic networks. Then, a dynamic co-training algorithm is proposed by bootstrapping the clustering of different similarity measures. Compared with a number of baseline models, the experimental results show that the proposed MSSC method has better performance on some widely used synthetic and real-world datasets with ground-truth community structure that change over time. PMID:27528179

  10. Quantum speciation in Aegilops: Molecular cytogenetic evidence from rDNA cluster variability in natural populations

    PubMed Central

    Raskina, Olga; Belyayev, Alexander; Nevo, Eviatar

    2004-01-01

    Data are presented on quantum speciation in the Sitopsis section of the genus Aegilops (Poaceae, Monocotyledones). Two small, peripheral, isolated, wild populations of annual cross-pollinated Ae. speltoides and annual self-pollinated Ae. sharonensis are located 30 m apart on different soil types. Despite the close proximity of the two species and their close relatedness, no mixed groups are known. Comparative molecular cytogenetic analysis based on the intrapopulation variability of rRNA-encoding DNA (rDNA) chromosomal patterns of individual Ae. speltoides geno-types revealed an ongoing dynamic process of permanent chromosomal rearrangements. Chromosomal mutations can arise de novo and can be eliminated. Analysis of the progeny of the investigated genotypes testifies that inheritance of de novo rDNA sites happens frequently. Heterologous recombination and/or transposable elements-mediated rDNA transfer seem to be the mechanisms for observed chromosomal repatterning. Consequently, several modified genomic forms, intermediate between Ae. speltoides and Ae. sharonensis, permanently arise in the studied wild population of Ae. speltoides, which make it possible to recognize Ae. sharonensis as a derivative species of Ae. speltoides, as well as to propose rapidness and canalization of quantum speciation in Sitopsis species. PMID:15466712

  11. Water-soluble luminescent quantum dots and biomolecular conjugates thereof and related compositions and method of use

    DOEpatents

    Nie, Shuming; Chan, Warren C. W.; Emory, Steven R.

    2002-01-01

    The present invention provides a water-soluble luminescent quantum dot, a biomolecular conjugate thereof and a composition comprising such a quantum dot or conjugate. Additionally, the present invention provides a method of obtaining a luminescent quantum dot, a method of making a biomolecular conjugate thereof, and methods of using a biomolecular conjugate for ultrasensitive nonisotopic detection in vitro and in vivo.

  12. Water-soluble luminescent quantum dots and biomolecular conjugates thereof and related compositions and methods of use

    DOEpatents

    Nie, Shuming; Chan, Warren C. W.; Emory, Stephen

    2007-03-20

    The present invention provides a water-soluble luminescent quantum dot, a biomolecular conjugate thereof and a composition comprising such a quantum dot or conjugate. Additionally, the present invention provides a method of obtaining a luminescent quantum dot, a method of making a biomolecular conjugate thereof, and methods of using a biomolecular conjugate for ultrasensitive nonisotopic detection in vitro and in vivo.

  13. Automatic classification of EEG segments and extraction of representative ones by dynamic clusters method.

    PubMed

    Krajca, V

    1984-06-01

    Use of the dynamic clusters method for automatic extraction of compressed information about recorded EEG signal is presented. The computer first divides the record into quasi-stationary segments by means of adaptive segmentation. Second, the extracted segments are classified by a method of dynamic clusters into homogeneous classes. One part of the used clustering algorithm permits to specify and draw the most typical class members, which may represent the whole studied EEG signal and may be used as input for the further phase of the automatic EEG analysis, i.e. for the classification of the whole EEG records. The above procedure was applied to a 75 sec long EEG record of anaesthetized cat intoxicated by CO. PMID:6475475

  14. Detecting and extracting clusters in atom probe data: a simple, automated method using Voronoi cells.

    PubMed

    Felfer, P; Ceguerra, A V; Ringer, S P; Cairney, J M

    2015-03-01

    The analysis of the formation of clusters in solid solutions is one of the most common uses of atom probe tomography. Here, we present a method where we use the Voronoi tessellation of the solute atoms and its geometric dual, the Delaunay triangulation to test for spatial/chemical randomness of the solid solution as well as extracting the clusters themselves. We show how the parameters necessary for cluster extraction can be determined automatically, i.e. without user interaction, making it an ideal tool for the screening of datasets and the pre-filtering of structures for other spatial analysis techniques. Since the Voronoi volumes are closely related to atomic concentrations, the parameters resulting from this analysis can also be used for other concentration based methods such as iso-surfaces. PMID:25497494

  15. A quaternion-based spectral clustering method for color image segmentation

    NASA Astrophysics Data System (ADS)

    Li, Xiang; Jin, Lianghai; Liu, Hong; He, Zeng

    2011-11-01

    Spectral clustering method has been widely used in image segmentation. A key issue in spectral clustering is how to build the affinity matrix. When it is applied to color image segmentation, most of the existing methods either use Euclidean metric to define the affinity matrix, or first converting color-images into gray-level images and then use the gray-level images to construct the affinity matrix (component-wise method). However, it is known that Euclidean distances can not represent the color differences well and the component-wise method does not consider the correlation between color channels. In this paper, we propose a new method to produce the affinity matrix, in which the color images are first represented in quaternion form and then the similarities between color pixels are measured by quaternion rotation (QR) mechanism. The experimental results show the superiority of the new method.

  16. Numerical simulation of quantum systems using the Particle-In-Cell method

    NASA Astrophysics Data System (ADS)

    Dirkmann, Sven; Youssef, Ziad; Hemke, Torben; Mussenbrock, Thomas

    2014-10-01

    The Particle-In-Cell (PIC) method is a very powerful method for studying the dynamics of plasmas. It has been primarily developed for tracking the charged particle trajectories subject to selfconsistent and external electromagnetic fields. Exploiting the power of modern computers, one is able to track the classical paths of tens of millions of particles at the same time. In the late 1980th, it was Dawson (and later Dauger) who had the idea to apply the PIC method to the classical part in the semiclassical approach to quantum systems via path integral methods. One could estimate that if a thousands of classical paths are sufficient to describe the dynamics of one quantum particle, then millions classical paths could describe the dynamics of a quantum particle system. A PIC code in the frame of a semiclassical approach would therefore enable the investigation of a number of quantum phenomena, e.g., optical properties, electrical properties, and, ultimately, chemical reactions. In this contribution we explain the use of the PIC code yapic (developed by the authors) in the frame of the path integral method and discuss the numerical results for simple quantum phenomena, i.e., the quantum harmonic oscillator and quantum tunneling. This work is supported by the German Research Foundation in the frame of FOR 2093.

  17. Magneto-Circular Dichroism Spectra of Cd1-xMnxTe-MnTe Multiple Quantum Well Prepared by Ionized-Cluster Beam Technique

    NASA Astrophysics Data System (ADS)

    Anno, Hiroaki; Koyanagi, Tsuyoshi; Matsubara, Kakuei

    1993-01-01

    Cd1-xMnxTe-MnTe multiple quantum wells were successfully grown on a sapphire (0001) substrate by the ionized-cluster beam deposition technique. In the magneto-circular dichroism spectra, peaks are observed at the energies where shoulders appear in the optical absorption spectra. The peaks shift toward higher energies as the Cd1-xMnxTe well width decreases. The magneto-optical effect is attributed to the Zeeman splitting of mini-band levels due to the spin exchange interaction between Mn2+ magnetic ions and electrons strongly confined in quantum wells.

  18. Influence of N cluster states on band dispersion in GaInNAs quantum wells

    NASA Astrophysics Data System (ADS)

    Healy, S. B.; Lindsay, A.; O'Reilly, E. P.

    2006-05-01

    We use a modified band-anticrossing (BAC) model to investigate the band dispersion in a GaNxAs1-x/AlGaAs quantum well (QW) as a function of hydrostatic pressure. The band edge mass increases considerably more quickly with pressure than in the case of a GaAs/AlGaAs QW, and the subband separation also decreases significantly. We predict that the strong anticrossing interaction between the GaAs host conduction band and isolated N levels will inhibit tunnelling through the QW for a range of energy above the isolated N levels. The energy of N resonant states depends strongly on details of the local environment, giving a broader calculated distribution of N states in GaInNAs compared to GaNAs.

  19. Hidden algebra method (quasi-exact-solvability in quantum mechanics)

    SciTech Connect

    Turbiner, Alexander

    1996-02-20

    A general introduction to quasi-exactly-solvable problems of quantum mechanics is presented. Main attention is given to multidimensional quasi-exactly-solvable and exactly-solvable Schroedinger operators. Exact-solvability of the Calogero and Sutherland N-body problems ass ociated with an existence of the hidden algebra slN is discussed extensively.

  20. Can the ring polymer molecular dynamics method be interpreted as real time quantum dynamics?

    SciTech Connect

    Jang, Seogjoo; Sinitskiy, Anton V.; Voth, Gregory A.

    2014-04-21

    The ring polymer molecular dynamics (RPMD) method has gained popularity in recent years as a simple approximation for calculating real time quantum correlation functions in condensed media. However, the extent to which RPMD captures real dynamical quantum effects and why it fails under certain situations have not been clearly understood. Addressing this issue has been difficult in the absence of a genuine justification for the RPMD algorithm starting from the quantum Liouville equation. To this end, a new and exact path integral formalism for the calculation of real time quantum correlation functions is presented in this work, which can serve as a rigorous foundation for the analysis of the RPMD method as well as providing an alternative derivation of the well established centroid molecular dynamics method. The new formalism utilizes the cyclic symmetry of the imaginary time path integral in the most general sense and enables the expression of Kubo-transformed quantum time correlation functions as that of physical observables pre-averaged over the imaginary time path. Upon filtering with a centroid constraint function, the formulation results in the centroid dynamics formalism. Upon filtering with the position representation of the imaginary time path integral, we obtain an exact quantum dynamics formalism involving the same variables as the RPMD method. The analysis of the RPMD approximation based on this approach clarifies that an explicit quantum dynamical justification does not exist for the use of the ring polymer harmonic potential term (imaginary time kinetic energy) as implemented in the RPMD method. It is analyzed why this can cause substantial errors in nonlinear correlation functions of harmonic oscillators. Such errors can be significant for general correlation functions of anharmonic systems. We also demonstrate that the short time accuracy of the exact path integral limit of RPMD is of lower order than those for finite discretization of path. The

  1. A method to determine the number of nanoparticles in a cluster using conventional optical microscopes

    SciTech Connect

    Kang, Hyeonggon; Attota, Ravikiran Tondare, Vipin; Vladár, András E.; Kavuri, Premsagar

    2015-09-07

    We present a method that uses conventional optical microscopes to determine the number of nanoparticles in a cluster, which is typically not possible using traditional image-based optical methods due to the diffraction limit. The method, called through-focus scanning optical microscopy (TSOM), uses a series of optical images taken at varying focus levels to achieve this. The optical images cannot directly resolve the individual nanoparticles, but contain information related to the number of particles. The TSOM method makes use of this information to determine the number of nanoparticles in a cluster. Initial good agreement between the simulations and the measurements is also presented. The TSOM method can be applied to fluorescent and non-fluorescent as well as metallic and non-metallic nano-scale materials, including soft materials, making it attractive for tag-less, high-speed, optical analysis of nanoparticles down to 45 nm diameter.

  2. Introduction to the quantum trajectory method and to Fermi molecular dynamics

    NASA Astrophysics Data System (ADS)

    La Gattuta, K. J.

    2003-06-01

    The quantum trajectory method (QTM) will be introduced, and an approximation to the QTM known as Fermi molecular dynamics (FMD) will be described. Results of simulations based on FMD will be mentioned for specific nonequilibrium systems dominated by Coulomb interactions.

  3. Algebraic methods for diagonalization of a quaternion matrix in quaternionic quantum theory

    SciTech Connect

    Jiang Tongsong

    2005-05-01

    By means of complex representation and real representation of a quaternion matrix, this paper studies the problem of diagonalization of a quaternion matrix, gives two algebraic methods for diagonalization of quaternion matrices in quaternionic quantum theory.

  4. The Modeling Library of Eavesdropping Methods in Quantum Cryptography Protocols by Model Checking

    NASA Astrophysics Data System (ADS)

    Yang, Fan; Yang, Guowu; Hao, Yujie

    2016-07-01

    The most crucial issue of quantum cryptography protocols is its security. There exists many ways to attack the quantum communication process. In this paper, we present a model checking method for modeling the eavesdropping in quantum information protocols. So when the security properties of a certain protocol are needed to be verified, we can directly use the models which are already built. Here we adopt the probabilistic model checking tool—PRISM to model these attack methods. The verification results show that the detection rate of eavesdropping is approximately close to 1 when enough photons are transmitted.

  5. The Modeling Library of Eavesdropping Methods in Quantum Cryptography Protocols by Model Checking

    NASA Astrophysics Data System (ADS)

    Yang, Fan; Yang, Guowu; Hao, Yujie

    2016-03-01

    The most crucial issue of quantum cryptography protocols is its security. There exists many ways to attack the quantum communication process. In this paper, we present a model checking method for modeling the eavesdropping in quantum information protocols. So when the security properties of a certain protocol are needed to be verified, we can directly use the models which are already built. Here we adopt the probabilistic model checking tool—PRISM to model these attack methods. The verification results show that the detection rate of eavesdropping is approximately close to 1 when enough photons are transmitted.

  6. Monotonic convergent quantum optimal control method with exact equality constraints on the optimized control fields

    NASA Astrophysics Data System (ADS)

    Shu, Chuan-Cun; Ho, Tak-San; Rabitz, Herschel

    2016-05-01

    We present a monotonic convergent quantum optimal control method that can be utilized to optimize the control field while exactly enforcing multiple equality constraints for steering quantum systems from an initial state towards desired quantum states. For illustration, special consideration is given to finding optimal control fields with (i) exact zero area and (ii) exact zero area along with constant pulse fluence. The method combined with these two types of constraints is successfully employed to maximize the state-to-state transition probability in a model vibrating diatomic molecule.

  7. The effect of Mg(2+) incorporation on the structure of calcium carbonate clusters: investigation by the anharmonic downward distortion following method.

    PubMed

    Kawano, Jun; Maeda, Satoshi; Nagai, Takaya

    2016-01-28

    Mg(2+) is considered to play an important role in the formation of calcium carbonate polymorphs; however, how it affects polymorph selection during the early stages of CaCO3 formation is not yet well understood. In the present study, in order to clarify the effect of Mg(2+) on the nucleation of calcium carbonate polymorphs, the stable structures of anhydrous additive-free and Mg-containing calcium carbonate clusters are derived using the anharmonic downward distortion following method, based on quantum chemical calculations. Optimization is performed at the B3LYP/6-31+G(d) level and the solvent effect is induced by the self-consistent reaction field method using the conductor-like polarized continuum calculation model. Calculation results show that incorporating Mg(2+) into clusters can change the clusters' stable configuration. In the case of dimers and trimers, a Mg ion strongly prefers to locate at the centre of the clusters, which suggests that Mg is easy to incorporate into the clusters once it is released from its tight hydration shell. Notably, structures similar to the crystalline phase appear when only four CaCO3 units aggregate into the cluster: in the stable structure of the additive-free CaCO3 tetramer, the arrangement of Ca and CO3 ions is almost the same as that of the calcite structure, while the structure of the Mg-containing CaCO3 tetramer resembles the aragonite structure in the way that CO3 ions are stacked. These results indicate that Mg can play a key role in aragonite formation not only by inhibiting calcite growth but also by directly promoting aragonite nucleation in the early stages of CaCO3 formation. PMID:26726001

  8. A Combinational Clustering Based Method for cDNA Microarray Image Segmentation

    PubMed Central

    Shao, Guifang; Li, Tiejun; Zuo, Wangda; Wu, Shunxiang; Liu, Tundong

    2015-01-01

    Microarray technology plays an important role in drawing useful biological conclusions by analyzing thousands of gene expressions simultaneously. Especially, image analysis is a key step in microarray analysis and its accuracy strongly depends on segmentation. The pioneering works of clustering based segmentation have shown that k-means clustering algorithm and moving k-means clustering algorithm are two commonly used methods in microarray image processing. However, they usually face unsatisfactory results because the real microarray image contains noise, artifacts and spots that vary in size, shape and contrast. To improve the segmentation accuracy, in this article we present a combination clustering based segmentation approach that may be more reliable and able to segment spots automatically. First, this new method starts with a very simple but effective contrast enhancement operation to improve the image quality. Then, an automatic gridding based on the maximum between-class variance is applied to separate the spots into independent areas. Next, among each spot region, the moving k-means clustering is first conducted to separate the spot from background and then the k-means clustering algorithms are combined for those spots failing to obtain the entire boundary. Finally, a refinement step is used to replace the false segmentation and the inseparable ones of missing spots. In addition, quantitative comparisons between the improved method and the other four segmentation algorithms--edge detection, thresholding, k-means clustering and moving k-means clustering--are carried out on cDNA microarray images from six different data sets. Experiments on six different data sets, 1) Stanford Microarray Database (SMD), 2) Gene Expression Omnibus (GEO), 3) Baylor College of Medicine (BCM), 4) Swiss Institute of Bioinformatics (SIB), 5) Joe DeRisi’s individual tiff files (DeRisi), and 6) University of California, San Francisco (UCSF), indicate that the improved approach is

  9. A Combinational Clustering Based Method for cDNA Microarray Image Segmentation.

    PubMed

    Shao, Guifang; Li, Tiejun; Zuo, Wangda; Wu, Shunxiang; Liu, Tundong

    2015-01-01

    Microarray technology plays an important role in drawing useful biological conclusions by analyzing thousands of gene expressions simultaneously. Especially, image analysis is a key step in microarray analysis and its accuracy strongly depends on segmentation. The pioneering works of clustering based segmentation have shown that k-means clustering algorithm and moving k-means clustering algorithm are two commonly used methods in microarray image processing. However, they usually face unsatisfactory results because the real microarray image contains noise, artifacts and spots that vary in size, shape and contrast. To improve the segmentation accuracy, in this article we present a combination clustering based segmentation approach that may be more reliable and able to segment spots automatically. First, this new method starts with a very simple but effective contrast enhancement operation to improve the image quality. Then, an automatic gridding based on the maximum between-class variance is applied to separate the spots into independent areas. Next, among each spot region, the moving k-means clustering is first conducted to separate the spot from background and then the k-means clustering algorithms are combined for those spots failing to obtain the entire boundary. Finally, a refinement step is used to replace the false segmentation and the inseparable ones of missing spots. In addition, quantitative comparisons between the improved method and the other four segmentation algorithms--edge detection, thresholding, k-means clustering and moving k-means clustering--are carried out on cDNA microarray images from six different data sets. Experiments on six different data sets, 1) Stanford Microarray Database (SMD), 2) Gene Expression Omnibus (GEO), 3) Baylor College of Medicine (BCM), 4) Swiss Institute of Bioinformatics (SIB), 5) Joe DeRisi's individual tiff files (DeRisi), and 6) University of California, San Francisco (UCSF), indicate that the improved approach is

  10. Ramsey's method of separated oscillating fields and its application to gravitationally induced quantum phase shifts

    SciTech Connect

    Abele, H.; Jenke, T.; Leeb, H.; Schmiedmayer, J.

    2010-03-15

    We propose to apply Ramsey's method of separated oscillating fields to the spectroscopy of the quantum states in the gravity potential above a horizontal mirror. This method allows a precise measurement of quantum mechanical phaseshifts of a Schroedinger wave packet bouncing off a hard surface in the gravitational field of the Earth. Measurements with ultracold neutrons will offer a sensitivity to Newton's law or hypothetical short-ranged interactions, which is about 21 orders of magnitude below the energy scale of electromagnetism.

  11. Quantum dynamical structure factor of liquid neon via a quasiclassical symmetrized method.

    PubMed

    Monteferrante, Michele; Bonella, Sara; Ciccotti, Giovanni

    2013-02-01

    We apply the phase integration method for quasiclassical quantum time correlation functions [M. Monteferrante, S. Bonella, and G. Ciccotti, Mol. Phys. 109, 3015 (2011)] to compute the dynamic structure factor of liquid neon. So far the method had been tested only on model systems. By comparing our results for neon with experiments and previous calculations, we demonstrate that the scheme is accurate and efficient also for a realistic model of a condensed phase system showing quantum behavior. PMID:23406109

  12. Quantum dynamical structure factor of liquid neon via a quasiclassical symmetrized method

    NASA Astrophysics Data System (ADS)

    Monteferrante, Michele; Bonella, Sara; Ciccotti, Giovanni

    2013-02-01

    We apply the phase integration method for quasiclassical quantum time correlation functions [M. Monteferrante, S. Bonella, and G. Ciccotti, Mol. Phys. 109, 3015 (2011), 10.1080/00268976.2011.619506] to compute the dynamic structure factor of liquid neon. So far the method had been tested only on model systems. By comparing our results for neon with experiments and previous calculations, we demonstrate that the scheme is accurate and efficient also for a realistic model of a condensed phase system showing quantum behavior.

  13. A synthetic approach to the transfer matrix method in classical and quantum physics

    NASA Astrophysics Data System (ADS)

    Pujol, O.; Pérez, J. P.

    2007-07-01

    The aim of this paper is to propose a synthetic approach to the transfer matrix method in classical and quantum physics. This method is an efficient tool to deal with complicated physical systems of practical importance in geometrical light or charged particle optics, classical electronics, mechanics, electromagnetics and quantum physics. Teaching would benefit by using the abcd-matrix which in addition is easy to implement on a personal computer.

  14. A semiclassical method in the theory of light scattering by semiconductor quantum dots

    SciTech Connect

    Lang, I. G.; Korovin, L. I. Pavlov, S. T.

    2008-06-15

    A semiclassical method is proposed for the theoretical description of elastic light scattering by arbitrary semiconductor quantum dots under conditions of size quantization. This method involves retarded potentials and allows one to dispense with boundary conditions for electric and magnetic fields. Exact results for the Umov-Poynting vector at large distances from quantum dots in the case of monochromatic and pulsed irradiation and formulas for differential scattering cross sections are obtained.

  15. Application of attribute weighting method based on clustering centers to discrimination of linearly non-separable medical datasets.

    PubMed

    Polat, Kemal

    2012-08-01

    In this paper, attribute weighting method based on the cluster centers with aim of increasing the discrimination between classes has been proposed and applied to nonlinear separable datasets including two medical datasets (mammographic mass dataset and bupa liver disorders dataset) and 2-D spiral dataset. The goals of this method are to gather the data points near to cluster center all together to transform from nonlinear separable datasets to linear separable dataset. As clustering algorithm, k-means clustering, fuzzy c-means clustering, and subtractive clustering have been used. The proposed attribute weighting methods are k-means clustering based attribute weighting (KMCBAW), fuzzy c-means clustering based attribute weighting (FCMCBAW), and subtractive clustering based attribute weighting (SCBAW) and used prior to classifier algorithms including C4.5 decision tree and adaptive neuro-fuzzy inference system (ANFIS). To evaluate the proposed method, the recall, precision value, true negative rate (TNR), G-mean1, G-mean2, f-measure, and classification accuracy have been used. The results have shown that the best attribute weighting method was the subtractive clustering based attribute weighting with respect to classification performance in the classification of three used datasets. PMID:21611787

  16. A method for clustering of miRNA sequences using fragmented programming.

    PubMed

    Ivashchenko, Anatoly; Pyrkova, Anna; Niyazova, Raigul

    2016-01-01

    Clustering of miRNA sequences is an important problem in molecular genetics associated cellular biology. Thousands of such sequences are known today through advancement in sophisticated molecular tools, sequencing techniques, computational resources and rule based mathematical models. Analysis of such large-scale miRNA sequences for inferring patterns towards deducing cellular function is a great challenge in modern molecular biology. Therefore, it is of interest to develop mathematical models specific for miRNA sequences. The process is to group (cluster) such miRNA sequences using well-defined known features. We describe a method for clustering of miRNA sequences using fragmented programming. Subsequently, we illustrated the utility of the model using a dendrogram (a tree diagram) for publically known A.thaliana miRNA nucleotide sequences towards the inference of observed conserved patterns. PMID:27212839

  17. Neural network method for galaxy classification: the luminosity function of E/S0 in clusters

    NASA Astrophysics Data System (ADS)

    Molinari, Emilio; Smareglia, Riccardo

    1998-02-01

    We present a method based on the non-linear behaviour of neural network for the identification of the early-type population in the cores of galaxy clusters. A Kohonen Self Organising Map applied on a three-colour photometric catalogue of objects enabled us to select in each passband the elliptical galaxies. We measured in this way the luminosity function of the E/S0 galaxies selected in this way. Such luminosity functions show peculiarities which disfavour the hypothesis of its universality often claimed for rich clusters and that can be related to the past dynamical history of the cluster as a whole. Based on observations made at the European Southern Observatory (ESO), La Silla, Chile

  18. Study of methods to increase cluster/dislocation loop densities in electrodes

    NASA Astrophysics Data System (ADS)

    Yang, Xiaoling; Miley, George H.

    2009-03-01

    Recent research has developed a technique for imbedding ultra-high density deuterium ``clusters'' (50 to 100 atoms per cluster) in various metals such as Palladium (Pd), Beryllium (Be) and Lithium (Li). It was found the thermally dehydrogenated PdHx retained the clusters and exhibited up to 12 percent lower resistance compared to the virginal Pd samplesootnotetextA. G. Lipson, et al. Phys. Solid State. 39 (1997) 1891. SQUID measurements showed that in Pd these condensed matter clusters approach metallic conditions, exhibiting superconducting propertiesootnotetextA. Lipson, et al. Phys. Rev. B 72, 212507 (2005ootnotetextA. G. Lipson, et al. Phys. Lett. A 339, (2005) 414-423. If the fabrication methods under study are successful, a large packing fraction of nuclear reactive clusters can be developed in the electrodes by electrolyte or high pressure gas loading. This will provide a much higher low-energy-nuclear- reaction (LENR) rate than achieved with earlier electrodeootnotetextCastano, C.H., et al. Proc. ICCF-9, Beijing, China 19-24 May, 2002..

  19. A comprehensive comparison of different clustering methods for reliability analysis of microarray data.

    PubMed

    Kafieh, Rahele; Mehridehnavi, Alireza

    2013-01-01

    In this study, we considered some competitive learning methods including hard competitive learning and soft competitive learning with/without fixed network dimensionality for reliability analysis in microarrays. In order to have a more extensive view, and keeping in mind that competitive learning methods aim at error minimization or entropy maximization (different kinds of function optimization), we decided to investigate the abilities of mixture decomposition schemes. Therefore, we assert that this study covers the algorithms based on function optimization with particular insistence on different competitive learning methods. The destination is finding the most powerful method according to a pre-specified criterion determined with numerical methods and matrix similarity measures. Furthermore, we should provide an indication showing the intrinsic ability of the dataset to form clusters before we apply a clustering algorithm. Therefore, we proposed Hopkins statistic as a method for finding the intrinsic ability of a data to be clustered. The results show the remarkable ability of Rayleigh mixture model in comparison with other methods in reliability analysis task. PMID:24083134

  20. Likelihood methods for binary responses of present components in a cluster

    PubMed Central

    Li, Xiaoyun; Bandyopadhyay, Dipankar; Lipsitz, Stuart; Sinha, Debajyoti

    2010-01-01

    SUMMARY In some biomedical studies involving clustered binary responses (say, disease status) the cluster sizes can vary because some components of the cluster can be absent. When both the presence of a cluster component as well as the binary disease status of a present component are treated as responses of interest, we propose a novel two-stage random effects logistic regression framework. For the ease of interpretation of regression effects, both the marginal probability of presence/absence of a component as well as the conditional probability of disease status of a present component, preserve the approximate logistic regression forms. We present a maximum likelihood method of estimation implementable using standard statistical software. We compare our models and the physical interpretation of regression effects with competing methods from literature. We also present a simulation study to assess the robustness of our procedure to wrong specification of the random effects distribution and to compare finite sample performances of estimates with existing methods. The methodology is illustrated via analyzing a study of the periodontal health status in a diabetic Gullah population. PMID:20825395

  1. QoE collaborative evaluation method based on fuzzy clustering heuristic algorithm.

    PubMed

    Bao, Ying; Lei, Weimin; Zhang, Wei; Zhan, Yuzhuo

    2016-01-01

    At present, to realize or improve the quality of experience (QoE) is a major goal for network media transmission service, and QoE evaluation is the basis for adjusting the transmission control mechanism. Therefore, a kind of QoE collaborative evaluation method based on fuzzy clustering heuristic algorithm is proposed in this paper, which is concentrated on service score calculation at the server side. The server side collects network transmission quality of service (QoS) parameter, node location data, and user expectation value from client feedback information. Then it manages the historical data in database through the "big data" process mode, and predicts user score according to heuristic rules. On this basis, it completes fuzzy clustering analysis, and generates service QoE score and management message, which will be finally fed back to clients. Besides, this paper mainly discussed service evaluation generative rules, heuristic evaluation rules and fuzzy clustering analysis methods, and presents service-based QoE evaluation processes. The simulation experiments have verified the effectiveness of QoE collaborative evaluation method based on fuzzy clustering heuristic rules. PMID:27398281

  2. Smoothed Particle Inference: A Kilo-Parametric Method for X-ray Galaxy Cluster Modeling

    SciTech Connect

    Peterson, John R.; Marshall, P.J.; Andersson, K.; /Stockholm U. /SLAC

    2005-08-05

    We propose an ambitious new method that models the intracluster medium in clusters of galaxies as a set of X-ray emitting smoothed particles of plasma. Each smoothed particle is described by a handful of parameters including temperature, location, size, and elemental abundances. Hundreds to thousands of these particles are used to construct a model cluster of galaxies, with the appropriate complexity estimated from the data quality. This model is then compared iteratively with X-ray data in the form of adaptively binned photon lists via a two-sample likelihood statistic and iterated via Markov Chain Monte Carlo. The complex cluster model is propagated through the X-ray instrument response using direct sampling Monte Carlo methods. Using this approach the method can reproduce many of the features observed in the X-ray emission in a less assumption-dependent way that traditional analyses, and it allows for a more detailed characterization of the density, temperature, and metal abundance structure of clusters. Multi-instrument X-ray analyses and simultaneous X-ray, Sunyaev-Zeldovich (SZ), and lensing analyses are a straight-forward extension of this methodology. Significant challenges still exist in understanding the degeneracy in these models and the statistical noise induced by the complexity of the models.

  3. A New Multistage Medical Segmentation Method Based on Superpixel and Fuzzy Clustering

    PubMed Central

    Wei, Benzheng; Yu, Zhen; Yang, Gongping; Yin, Yilong

    2014-01-01

    The medical image segmentation is the key approach of image processing for brain MRI images. However, due to the visual complex appearance of image structures and the imaging characteristic, it is still challenging to automatically segment brain MRI image. A new multi-stage segmentation method based on superpixel and fuzzy clustering (MSFCM) is proposed to achieve the good brain MRI segmentation results. The MSFCM utilizes the superpixels as the clustering objects instead of pixels, and it can increase the clustering granularity and overcome the influence of noise and bias effectively. In the first stage, the MRI image is parsed into several atomic areas, namely, superpixels, and a further parsing step is adopted for the areas with bigger gray variance over setting threshold. Subsequently, designed fuzzy clustering is carried out to the fuzzy membership of each superpixel, and an iterative broadcast method based on the Butterworth function is used to redefine their classifications. Finally, the segmented image is achieved by merging the superpixels which have the same classification label. The simulated brain database from BrainWeb site is used in the experiments, and the experimental results demonstrate that MSFCM method outperforms the traditional FCM algorithm in terms of segmentation accuracy and stability for MRI image. PMID:24734117

  4. Comparison of coupled-cluster methods which include the effects of connected triple excitations

    NASA Technical Reports Server (NTRS)

    Scuseria, Gustavo E.; Lee, Timothy J.

    1990-01-01

    The 'coupled cluster single, double, and triple' (CCSDT) excitation model has been used to ascertain electron correlation energies for 14 different molecules representing a variety of chemical bonds, in conjunction with several methods of this type 'CCSDT-x', which include only an approximate treatment of connected triple excitations; these methods encompass CCSDT-1a, -1b, -2, -3, and -4, as well as the novel CCSD(T). While all methods treat the effects of connected triple excitations iteratively, CCSD(T) approaches then perturbationally. For the 14 molecules considered, the CCSD(T) method's average error relative to CCSDT is substantially lower than any of the CCSDT-x methods.

  5. Geometric and Topological Methods for Quantum Field Theory

    NASA Astrophysics Data System (ADS)

    Cardona, Alexander; Contreras, Iván.; Reyes-Lega, Andrés. F.

    2013-05-01

    Introduction; 1. A brief introduction to Dirac manifolds Henrique Bursztyn; 2. Differential geometry of holomorphic vector bundles on a curve Florent Schaffhauser; 3. Paths towards an extension of Chern-Weil calculus to a class of infinite dimensional vector bundles Sylvie Paycha; 4. Introduction to Feynman integrals Stefan Weinzierl; 5. Iterated integrals in quantum field theory Francis Brown; 6. Geometric issues in quantum field theory and string theory Luis J. Boya; 7. Geometric aspects of the standard model and the mysteries of matter Florian Scheck; 8. Absence of singular continuous spectrum for some geometric Laplacians Leonardo A. Cano García; 9. Models for formal groupoids Iván Contreras; 10. Elliptic PDEs and smoothness of weakly Einstein metrics of Hölder regularity Andrés Vargas; 11. Regularized traces and the index formula for manifolds with boundary Alexander Cardona and César Del Corral; Index.

  6. Enchanced methods of hydrophilized CdSe quantum dots synthesis

    NASA Astrophysics Data System (ADS)

    Potapkin, D. V.; Zharkova, I. S.; Goryacheva, I. Y.

    2015-03-01

    Quantum dots are bright and stable fluorescence signal sources, but for most of applications they need an additional hydrophilization step. Unfortunately, most of existing approaches lead to QD's fluorescence quenching, so there is a need for additional enhancing of hydrophilized QD's brightness like UV irradiation, which can be used both on water insoluble QD's with oleic acid ligands (in toluene) and on hydrophilized QD's covered with UV-stable polymer (in aqueous solution). For synthesis of bright water-soluble fluorescent labels CdSe/CdS/ZnS colloidal quantum dots were covered with PAMAM dendrimer and irradiated with UV lamp in quartz cuvettes for 3 hours at the room temperature and then compared with control sample.

  7. Cluster-continuum quantum mechanical models to guide the choice of anions for Li{sup +}-conducting ionomers

    SciTech Connect

    Shiau, Huai-Suen; Janik, Michael J.; Liu, Wenjuan; Colby, Ralph H.

    2013-11-28

    A quantum-mechanical investigation on Li poly(ethylene oxide)-based ionomers was performed in the cluster-continuum solvation model (CCM) that includes specific solvation in the first shell surrounding the cation, all surrounded by a polarizable continuum. A four-state model, including a free Li cation, Li{sup +}-anion pair, triple ion, and quadrupole was used to represent the states of Li{sup +} within the ionomer in the CCM. The relative energy of each state was calculated for Li{sup +} with various anions, with dimethyl ether representing the ether oxygen solvation. The population distribution of Li{sup +} ions among states was estimated by applying Boltzmann statistics to the CCM energies. Entropy difference estimates are needed for populations to better match the true ionomer system. The total entropy change is considered to consist of four contributions: translational, rotational, electrostatic, and solvent immobilization entropies. The population of ion states is reported as a function of Bjerrum length divided by ion-pair separation with/without entropy considered to investigate the transition between states. Predicted concentrations of Li{sup +}-conducting states (free Li{sup +} and positive triple ions) are compared among a series of anions to indicate favorable features for design of an optimal Li{sup +}-conducting ionomer; the perfluorotetraphenylborate anion maximizes the conducting positive triple ion population among the series of anions considered.

  8. Coupled quantum-classical method for long range charge transfer: relevance of the nuclear motion to the quantum electron dynamics

    NASA Astrophysics Data System (ADS)

    da Silva, Robson; Hoff, Diego A.; Rego, Luis G. C.

    2015-04-01

    Charge and excitonic-energy transfer phenomena are fundamental for energy conversion in solar cells as well as artificial photosynthesis. Currently, much interest is being paid to light-harvesting and energy transduction processes in supramolecular structures, where nuclear dynamics has a major influence on electronic quantum dynamics. For this reason, the simulation of long range electron transfer in supramolecular structures, under environmental conditions described within an atomistic framework, has been a difficult problem to study. This work describes a coupled quantum mechanics/molecular mechanics method that aims at describing long range charge transfer processes in supramolecular systems, taking into account the atomistic details of large molecular structures, the underlying nuclear motion, and environmental effects. The method is applied to investigate the relevance of electron-nuclei interaction on the mechanisms for photo-induced electron-hole pair separation in dye-sensitized interfaces as well as electronic dynamics in molecular structures.

  9. Hidden algebra method (quasi-exact-solvability in quantum mechanics)

    SciTech Connect

    Turbiner, A. |

    1996-02-01

    A general introduction to quasi-exactly-solvable problems of quantum mechanics is presented. Main attention is given to multidimensional quasi-exactly-solvable and exactly-solvable Schroedinger operators. Exact-solvability of the Calogero and Sutherland {ital N}-body problems ass ociated with an existence of the hidden algebra {ital sl}{sub {ital N}} is discussed extensively. {copyright} {ital 1996 American Institute of Physics.}

  10. Method of making an improved superconducting quantum interference device

    DOEpatents

    Wu, Cheng-Teh; Falco, Charles M.; Kampwirth, Robert T.

    1977-01-01

    An improved superconducting quantum interference device is made by sputtering a thin film of an alloy of three parts niobium to one part tin in a pattern comprising a closed loop with a narrow region, depositing a thin film of a radiation shield such as copper over the niobium-tin, scribing a narrow line in the copper over the narrow region, exposing the structure at the scribed line to radiation and removing the deposited copper.

  11. Stepwise Threshold Clustering: A New Method for Genotyping MHC Loci Using Next-Generation Sequencing Technology

    PubMed Central

    Stutz, William E.; Bolnick, Daniel I.

    2014-01-01

    Genes of the vertebrate major histocompatibility complex (MHC) are of great interest to biologists because of their important role in immunity and disease, and their extremely high levels of genetic diversity. Next generation sequencing (NGS) technologies are quickly becoming the method of choice for high-throughput genotyping of multi-locus templates like MHC in non-model organisms.Previous approaches to genotyping MHC genes using NGS technologies suffer from two problems:1) a “gray zone” where low frequency alleles and high frequency artifacts can be difficult to disentangle and 2) a similar sequence problem, where very similar alleles can be difficult to distinguish as two distinct alleles. Here were present a new method for genotyping MHC loci – Stepwise Threshold Clustering (STC) – that addresses these problems by taking full advantage of the increase in sequence data provided by NGS technologies. Unlike previous approaches for genotyping MHC with NGS data that attempt to classify individual sequences as alleles or artifacts, STC uses a quasi-Dirichlet clustering algorithm to cluster similar sequences at increasing levels of sequence similarity. By applying frequency and similarity based criteria to clusters rather than individual sequences, STC is able to successfully identify clusters of sequences that correspond to individual or similar alleles present in the genomes of individual samples. Furthermore, STC does not require duplicate runs of all samples, increasing the number of samples that can be genotyped in a given project. We show how the STC method works using a single sample library. We then apply STC to 295 threespine stickleback (Gasterosteus aculeatus) samples from four populations and show that neighboring populations differ significantly in MHC allele pools. We show that STC is a reliable, accurate, efficient, and flexible method for genotyping MHC that will be of use to biologists interested in a variety of downstream applications. PMID

  12. A comparison of cluster and systematic sampling methods for measuring crude mortality.

    PubMed Central

    Rose, Angela M. C.; Grais, Rebecca F.; Coulombier, Denis; Ritter, Helga

    2006-01-01

    OBJECTIVE: To compare the results of two different survey sampling techniques (cluster and systematic) used to measure retrospective mortality on the same population at about the same time. METHODS: Immediately following a cluster survey to assess mortality retrospectively in a town in North Darfur, Sudan in 2005, we conducted a systematic survey on the same population and again measured mortality retrospectively. This was only possible because the geographical layout of the town, and the availability of a good previous estimate of the population size and distribution, were conducive to the systematic survey design. RESULTS: Both the cluster and the systematic survey methods gave similar results below the emergency threshold for crude mortality (0.80 versus 0.77 per 10,000/day, respectively). The results for mortality in children under 5 years old (U5MR) were different (1.16 versus 0.71 per 10,000/day), although this difference was not statistically significant. The 95% confidence intervals were wider in each case for the cluster survey, especially for the U5MR (0.15-2.18 for the cluster versus 0.09-1.33 for the systematic survey). CONCLUSION: Both methods gave similar age and sex distributions. The systematic survey, however, allowed for an estimate of the town's population size, and a smaller sample could have been used. This study was conducted in a purely operational, rather than a research context. A research study into alternative methods for measuring retrospective mortality in areas with mortality significantly above the emergency threshold is needed, and is planned for 2006. PMID:16628302

  13. THE IMPACT OF ENHANCED He AND CNONa ABUNDANCES ON GLOBULAR CLUSTER RELATIVE AGE-DATING METHODS

    SciTech Connect

    MarIn-Franch, Antonio; Aparicio, Antonio; Cassisi, Santi; Pietrinferni, Adriano E-mail: antapaj@iac.e E-mail: pietrinferni@oa-teramo.inaf.i

    2010-05-10

    The impact that unrecognized differences in the chemical patterns of Galactic globular clusters (GGCs) have on their relative age determinations is studied. The two most widely used relative age-dating methods, horizontal and vertical, together with the more recent relative MS-fitting method, were carefully analyzed on a purely theoretical basis. The BaSTI library was adopted to perform the present analysis. We find that relative ages derived using the horizontal and vertical methods are largely dependent on the initial He content and heavy element distribution. Unrecognized cluster-to-cluster chemical abundance differences can lead to an error in the derived relative ages as large as {approx}0.5 (or {approx}6 Gyr if an age of 12.8 Gyr is adopted for normalization) and even larger for some extreme cases. It is shown that the relative MS-fitting method is by far the age-dating technique for which undetected cluster-to-cluster differences in the He abundance have less impact. Present results are used in order to pose constraints on the maximum possible spread in the He and CNONa elements abundances on the basis of the estimates-taken from the literature-of the GGCs relative age dispersion obtained with the various relative age-dating techniques. Finally, it is shown that the age-metallicity relation found for young GGCs by the GC Treasury program is a real age sequence and cannot be produced by variations in the He and/or heavy element distribution.

  14. Applying clustering approach in predictive uncertainty estimation: a case study with the UNEEC method

    NASA Astrophysics Data System (ADS)

    Dogulu, Nilay; Solomatine, Dimitri; Lal Shrestha, Durga

    2014-05-01

    Within the context of flood forecasting, assessment of predictive uncertainty has become a necessity for most of the modelling studies in operational hydrology. There are several uncertainty analysis and/or prediction methods available in the literature; however, most of them rely on normality and homoscedasticity assumptions for model residuals occurring in reproducing the observed data. This study focuses on a statistical method analyzing model residuals without having any assumptions and based on a clustering approach: Uncertainty Estimation based on local Errors and Clustering (UNEEC). The aim of this work is to provide a comprehensive evaluation of the UNEEC method's performance in view of clustering approach employed within its methodology. This is done by analyzing normality of model residuals and comparing uncertainty analysis results (for 50% and 90% confidence level) with those obtained from uniform interval and quantile regression methods. An important part of the basis by which the methods are compared is analysis of data clusters representing different hydrometeorological conditions. The validation measures used are PICP, MPI, ARIL and NUE where necessary. A new validation measure linking prediction interval to the (hydrological) model quality - weighted mean prediction interval (WMPI) - is also proposed for comparing the methods more effectively. The case study is Brue catchment, located in the South West of England. A different parametrization of the method than its previous application in Shrestha and Solomatine (2008) is used, i.e. past error values in addition to discharge and effective rainfall is considered. The results show that UNEEC's notable characteristic in its methodology, i.e. applying clustering to data of predictors upon which catchment behaviour information is encapsulated, contributes increased accuracy of the method's results for varying flow conditions. Besides, classifying data so that extreme flow events are individually

  15. Multipolar Ewald Methods, 2: Applications Using a Quantum Mechanical Force Field

    PubMed Central

    2015-01-01

    A fully quantum mechanical force field (QMFF) based on a modified “divide-and-conquer” (mDC) framework is applied to a series of molecular simulation applications, using a generalized Particle Mesh Ewald method extended to multipolar charge densities. Simulation results are presented for three example applications: liquid water, p-nitrophenylphosphate reactivity in solution, and crystalline N,N-dimethylglycine. Simulations of liquid water using a parametrized mDC model are compared to TIP3P and TIP4P/Ew water models and experiment. The mDC model is shown to be superior for cluster binding energies and generally comparable for bulk properties. Examination of the dissociative pathway for dephosphorylation of p-nitrophenylphosphate shows that the mDC method evaluated with the DFTB3/3OB and DFTB3/OPhyd semiempirical models bracket the experimental barrier, whereas DFTB2 and AM1/d-PhoT QM/MM simulations exhibit deficiencies in the barriers, the latter for which is related, in part, to the anomalous underestimation of the p-nitrophenylate leaving group pKa. Simulations of crystalline N,N-dimethylglycine are performed and the overall structure and atomic fluctuations are compared with the experiment and the general AMBER force field (GAFF). The QMFF, which was not parametrized for this application, was shown to be in better agreement with crystallographic data than GAFF. Our simulations highlight some of the application areas that may benefit from using new QMFFs, and they demonstrate progress toward the development of accurate QMFFs using the recently developed mDC framework. PMID:25691830

  16. a Three-Step Spatial-Temporal Clustering Method for Human Activity Pattern Analysis

    NASA Astrophysics Data System (ADS)

    Huang, W.; Li, S.; Xu, S.

    2016-06-01

    How people move in cities and what they do in various locations at different times form human activity patterns. Human activity pattern plays a key role in in urban planning, traffic forecasting, public health and safety, emergency response, friend recommendation, and so on. Therefore, scholars from different fields, such as social science, geography, transportation, physics and computer science, have made great efforts in modelling and analysing human activity patterns or human mobility patterns. One of the essential tasks in such studies is to find the locations or places where individuals stay to perform some kind of activities before further activity pattern analysis. In the era of Big Data, the emerging of social media along with wearable devices enables human activity data to be collected more easily and efficiently. Furthermore, the dimension of the accessible human activity data has been extended from two to three (space or space-time) to four dimensions (space, time and semantics). More specifically, not only a location and time that people stay and spend are collected, but also what people "say" for in a location at a time can be obtained. The characteristics of these datasets shed new light on the analysis of human mobility, where some of new methodologies should be accordingly developed to handle them. Traditional methods such as neural networks, statistics and clustering have been applied to study human activity patterns using geosocial media data. Among them, clustering methods have been widely used to analyse spatiotemporal patterns. However, to our best knowledge, few of clustering algorithms are specifically developed for handling the datasets that contain spatial, temporal and semantic aspects all together. In this work, we propose a three-step human activity clustering method based on space, time and semantics to fill this gap. One-year Twitter data, posted in Toronto, Canada, is used to test the clustering-based method. The results show that the

  17. Isotopic quantum effects in liquid methanol.

    PubMed

    Ludwig, Ralf

    2005-07-11

    Density functional calculations (B3 LYP/6-31+G*) on molecular clusters and a quantum cluster equilibrium (QCE) model were used to calculate thermodynamic and structural properties of four isotopically labeled methanol species. The method allowed the reproduction of the characteristic differences in boiling points and heats of vaporization. Structural changes were also detected and related to recent experimental findings. It was shown that isotopic effects clearly have a quantum-mechanical origin. PMID:15991271

  18. Quantum simulation of quantum field theory using continuous variables

    SciTech Connect

    Marshall, Kevin; Pooser, Raphael C.; Siopsis, George; Weedbrook, Christian

    2015-12-14

    Much progress has been made in the field of quantum computing using continuous variables over the last couple of years. This includes the generation of extremely large entangled cluster states (10,000 modes, in fact) as well as a fault tolerant architecture. This has lead to the point that continuous-variable quantum computing can indeed be thought of as a viable alternative for universal quantum computing. With that in mind, we present a new algorithm for continuous-variable quantum computers which gives an exponential speedup over the best known classical methods. Specifically, this relates to efficiently calculating the scattering amplitudes in scalar bosonic quantum field theory, a problem that is known to be hard using a classical computer. Thus, we give an experimental implementation based on cluster states that is feasible with today's technology.

  19. Quantum simulation of quantum field theory using continuous variables

    DOE PAGESBeta

    Marshall, Kevin; Pooser, Raphael C.; Siopsis, George; Weedbrook, Christian

    2015-12-14

    Much progress has been made in the field of quantum computing using continuous variables over the last couple of years. This includes the generation of extremely large entangled cluster states (10,000 modes, in fact) as well as a fault tolerant architecture. This has lead to the point that continuous-variable quantum computing can indeed be thought of as a viable alternative for universal quantum computing. With that in mind, we present a new algorithm for continuous-variable quantum computers which gives an exponential speedup over the best known classical methods. Specifically, this relates to efficiently calculating the scattering amplitudes in scalar bosonicmore » quantum field theory, a problem that is known to be hard using a classical computer. Thus, we give an experimental implementation based on cluster states that is feasible with today's technology.« less

  20. An Energy-Efficient Cluster-Based Vehicle Detection on Road Network Using Intention Numeration Method

    PubMed Central

    Devasenapathy, Deepa; Kannan, Kathiravan

    2015-01-01

    The traffic in the road network is progressively increasing at a greater extent. Good knowledge of network traffic can minimize congestions using information pertaining to road network obtained with the aid of communal callers, pavement detectors, and so on. Using these methods, low featured information is generated with respect to the user in the road network. Although the existing schemes obtain urban traffic information, they fail to calculate the energy drain rate of nodes and to locate equilibrium between the overhead and quality of the routing protocol that renders a great challenge. Thus, an energy-efficient cluster-based vehicle detection in road network using the intention numeration method (CVDRN-IN) is developed. Initially, sensor nodes that detect a vehicle are grouped into separate clusters. Further, we approximate the strength of the node drain rate for a cluster using polynomial regression function. In addition, the total node energy is estimated by taking the integral over the area. Finally, enhanced data aggregation is performed to reduce the amount of data transmission using digital signature tree. The experimental performance is evaluated with Dodgers loop sensor data set from UCI repository and the performance evaluation outperforms existing work on energy consumption, clustering efficiency, and node drain rate. PMID:25793221

  1. Communication: Application of state-specific multireference coupled cluster methods to core-level excitations

    SciTech Connect

    Brabec, Jiri; Bhaskaran-Nair, Kiran; Govind, Niranjan; Pittner, Jiri; Kowalski, Karol

    2012-11-07

    The concept of the model space underlying multireference coupled-cluster (MRCC) formulations is a powerful tool to deal with complex correlation effects for various electronic states. Here, we demonstrate that iterative state-specific MRCC methods (SS-MRCC) based on properly defined model spaces can be used to describe core-level excited states even when canonical Hartree-Fock orbitals are utilized. We show that the SS-MRCC models with single and double excitations (SSMRCCSD) are comparable in accuracy to high-level single reference equation-of-motion coupled cluster (EOMCC) formalism. We also demonstrate that the SS-MRCC methods are capable of providing high accuracy results without experiencing numerical problems of the EOMCC methods.

  2. Surfactant-controlled polymerization of semiconductor clusters to quantum dots through competing step-growth and living chain-growth mechanisms.

    PubMed

    Evans, Christopher M; Love, Alyssa M; Weiss, Emily A

    2012-10-17

    This article reports control of the competition between step-growth and living chain-growth polymerization mechanisms in the formation of cadmium chalcogenide colloidal quantum dots (QDs) from CdSe(S) clusters by varying the concentration of anionic surfactant in the synthetic reaction mixture. The growth of the particles proceeds by step-addition from initially nucleated clusters in the absence of excess phosphinic or carboxylic acids, which adsorb as their anionic conjugate bases, and proceeds indirectly by dissolution of clusters, and subsequent chain-addition of monomers to stable clusters (Ostwald ripening) in the presence of excess phosphinic or carboxylic acid. Fusion of clusters by step-growth polymerization is an explanation for the consistent observation of so-called "magic-sized" clusters in QD growth reactions. Living chain-addition (chain addition with no explicit termination step) produces QDs over a larger range of sizes with better size dispersity than step-addition. Tuning the molar ratio of surfactant to Se(2-)(S(2-)), the limiting ionic reagent, within the living chain-addition polymerization allows for stoichiometric control of QD radius without relying on reaction time. PMID:23009216

  3. Higher-order equation-of-motion coupled-cluster methods for electron attachment

    NASA Astrophysics Data System (ADS)

    Kamiya, Muneaki; Hirata, So

    2007-04-01

    High-order equation-of-motion coupled-cluster methods for electron attachment (EA-EOM-CC) have been implemented with the aid of the symbolic algebra program TCE into parallel computer programs. Two types of size-extensive truncation have been applied to the electron-attachment and cluster excitation operators: (1) the electron-attachment operator truncated after the 2p-1h, 3p-2h, or 4p-3h level in combination with the cluster excitation operator after doubles, triples, or quadruples, respectively, defining EA-EOM-CCSD, EA-EOM-CCSDT, or EA-EOM-CCSDTQ; (2) the combination of up to the 3p-2h electron-attachment operator and up to the double cluster excitation operator [EA-EOM-CCSD(3p-2h)] or up to 4p-3h and triples [EA-EOM-CCSDT(4p-3h)]. These methods, capable of handling electron attachment to open-shell molecules, have been applied to the electron affinities of NH and C2, the excitation energies of CH, and the spectroscopic constants of all these molecules with the errors due to basis sets of finite sizes removed by extrapolation. The differences in the electron affinities or excitation energies between EA-EOM-CCSD and experiment are frequently in excess of 2eV for these molecules, which have severe multideterminant wave functions. Including higher-order operators, the EA-EOM-CC methods predict these quantities accurate to within 0.01eV of experimental values. In particular, the 3p-2h electron-attachment and triple cluster excitation operators are significant for achieving this accuracy.

  4. Higher-order equation-of-motion coupled-cluster methods for electron attachment.

    PubMed

    Kamiya, Muneaki; Hirata, So

    2007-04-01

    High-order equation-of-motion coupled-cluster methods for electron attachment (EA-EOM-CC) have been implemented with the aid of the symbolic algebra program TCE into parallel computer programs. Two types of size-extensive truncation have been applied to the electron-attachment and cluster excitation operators: (1) the electron-attachment operator truncated after the 2p-1h, 3p-2h, or 4p-3h level in combination with the cluster excitation operator after doubles, triples, or quadruples, respectively, defining EA-EOM-CCSD, EA-EOM-CCSDT, or EA-EOM-CCSDTQ; (2) the combination of up to the 3p-2h electron-attachment operator and up to the double cluster excitation operator [EA-EOM-CCSD(3p-2h)] or up to 4p-3h and triples [EA-EOM-CCSDT(4p-3h)]. These methods, capable of handling electron attachment to open-shell molecules, have been applied to the electron affinities of NH and C2, the excitation energies of CH, and the spectroscopic constants of all these molecules with the errors due to basis sets of finite sizes removed by extrapolation. The differences in the electron affinities or excitation energies between EA-EOM-CCSD and experiment are frequently in excess of 2 eV for these molecules, which have severe multideterminant wave functions. Including higher-order operators, the EA-EOM-CC methods predict these quantities accurate to within 0.01 eV of experimental values. In particular, the 3p-2h electron-attachment and triple cluster excitation operators are significant for achieving this accuracy. PMID:17430021

  5. Threshold selection for classification of MR brain images by clustering method

    SciTech Connect

    Moldovanu, Simona; Obreja, Cristian; Moraru, Luminita

    2015-12-07

    Given a grey-intensity image, our method detects the optimal threshold for a suitable binarization of MR brain images. In MR brain image processing, the grey levels of pixels belonging to the object are not substantially different from the grey levels belonging to the background. Threshold optimization is an effective tool to separate objects from the background and further, in classification applications. This paper gives a detailed investigation on the selection of thresholds. Our method does not use the well-known method for binarization. Instead, we perform a simple threshold optimization which, in turn, will allow the best classification of the analyzed images into healthy and multiple sclerosis disease. The dissimilarity (or the distance between classes) has been established using the clustering method based on dendrograms. We tested our method using two classes of images: the first consists of 20 T2-weighted and 20 proton density PD-weighted scans from two healthy subjects and from two patients with multiple sclerosis. For each image and for each threshold, the number of the white pixels (or the area of white objects in binary image) has been determined. These pixel numbers represent the objects in clustering operation. The following optimum threshold values are obtained, T = 80 for PD images and T = 30 for T2w images. Each mentioned threshold separate clearly the clusters that belonging of the studied groups, healthy patient and multiple sclerosis disease.

  6. Threshold selection for classification of MR brain images by clustering method

    NASA Astrophysics Data System (ADS)

    Moldovanu, Simona; Obreja, Cristian; Moraru, Luminita

    2015-12-01

    Given a grey-intensity image, our method detects the optimal threshold for a suitable binarization of MR brain images. In MR brain image processing, the grey levels of pixels belonging to the object are not substantially different from the grey levels belonging to the background. Threshold optimization is an effective tool to separate objects from the background and further, in classification applications. This paper gives a detailed investigation on the selection of thresholds. Our method does not use the well-known method for binarization. Instead, we perform a simple threshold optimization which, in turn, will allow the best classification of the analyzed images into healthy and multiple sclerosis disease. The dissimilarity (or the distance between classes) has been established using the clustering method based on dendrograms. We tested our method using two classes of images: the first consists of 20 T2-weighted and 20 proton density PD-weighted scans from two healthy subjects and from two patients with multiple sclerosis. For each image and for each threshold, the number of the white pixels (or the area of white objects in binary image) has been determined. These pixel numbers represent the objects in clustering operation. The following optimum threshold values are obtained, T = 80 for PD images and T = 30 for T2w images. Each mentioned threshold separate clearly the clusters that belonging of the studied groups, healthy patient and multiple sclerosis disease.

  7. Health state evaluation of shield tunnel SHM using fuzzy cluster method

    NASA Astrophysics Data System (ADS)

    Zhou, Fa; Zhang, Wei; Sun, Ke; Shi, Bin

    2015-04-01

    Shield tunnel SHM is in the path of rapid development currently while massive monitoring data processing and quantitative health grading remain a real challenge, since multiple sensors belonging to different types are employed in SHM system. This paper addressed the fuzzy cluster method based on fuzzy equivalence relationship for the health evaluation of shield tunnel SHM. The method was optimized by exporting the FSV map to automatically generate the threshold value. A new holistic health score(HHS) was proposed and its effectiveness was validated by conducting a pilot test. A case study on Nanjing Yangtze River Tunnel was presented to apply this method. Three types of indicators, namely soil pressure, pore pressure and steel strain, were used to develop the evaluation set U. The clustering results were verified by analyzing the engineering geological conditions; the applicability and validity of the proposed method was also demonstrated. Besides, the advantage of multi-factor evaluation over single-factor model was discussed by using the proposed HHS. This investigation indicated the fuzzy cluster method and HHS is capable of characterizing the fuzziness of tunnel health, and it is beneficial to clarify the tunnel health evaluation uncertainties.

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

    SciTech Connect

    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 the 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.

  9. A Technique of Two-Stage Clustering Applied to Environmental and Civil Engineering and Related Methods of Citation Analysis.

    ERIC Educational Resources Information Center

    Miyamoto, S.; Nakayama, K.

    1983-01-01

    A method of two-stage clustering of literature based on citation frequency is applied to 5,065 articles from 57 journals in environmental and civil engineering. Results of related methods of citation analysis (hierarchical graph, clustering of journals, multidimensional scaling) applied to same set of articles are compared. Ten references are…

  10. Quantum-Classical Nonadiabatic Dynamics: Coupled- vs Independent-Trajectory Methods.

    PubMed

    Agostini, Federica; Min, Seung Kyu; Abedi, Ali; Gross, E K U

    2016-05-10

    Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability of reproducing the spatial splitting of a nuclear wave packet in Ehrenfest-like dynamics. In the context of electronic nonadiabatic processes, these problems can result in wrong predictions for quantum populations and in unphysical outcomes for the nuclear dynamics. In this paper, we propose a solution to these issues by approximating the coupled electronic and nuclear equations within the framework of the exact factorization of the electron-nuclear wave function. We present a simple quantum-classical scheme based on coupled classical trajectories and test it against the full quantum mechanical solution from wave packet dynamics for some model situations which represent particularly challenging problems for the above-mentioned traditional methods. PMID:27030209

  11. Rotational excitation of linear molecules by collisions with atoms - Comparison of classical and quantum methods

    NASA Technical Reports Server (NTRS)

    Chapman, S.; Green, S.

    1977-01-01

    Exact quantum results for the rotational excitation of rigid linear molecules by collisions with atoms are compared with classical trajectory results. The systems studied are CO-He, CS-H2, OCS-H2, HCl-He, and HCl-Ar at collision energies up to 500/cm. Total cross sections and state to state rate constants are compared. The classical results are found to be in good agreement with the quantum results on the average. Differences arising from the existence of purely quantum effects are clearly evident, but consistent and predictable. Two methods of extracting state selective information from moments of the classical distribution are examined and found to be less reliable than the usual histogram method. In conjunction with previous comparisons of classical and quantum results these calculations provide a useful measure of the limitations and reliability of classical trajectories.

  12. Spin-orbit interactions in electronic structure quantum Monte Carlo methods

    NASA Astrophysics Data System (ADS)

    Melton, Cody A.; Zhu, Minyi; Guo, Shi; Ambrosetti, Alberto; Pederiva, Francesco; Mitas, Lubos

    2016-04-01

    We develop generalization of the fixed-phase diffusion Monte Carlo method for Hamiltonians which explicitly depends on particle spins such as for spin-orbit interactions. The method is formulated in a zero-variance manner and is similar to the treatment of nonlocal operators in commonly used static-spin calculations. Tests on atomic and molecular systems show that it is very accurate, on par with the fixed-node method. This opens electronic structure quantum Monte Carlo methods to a vast research area of quantum phenomena in which spin-related interactions play an important role.

  13. Determination of the transmission coefficients for quantum structures using FDTD method.

    PubMed

    Peng, Yangyang; Wang, Xiaoying; Sui, Wenquan

    2011-12-01

    The purpose of this work is to develop a simple method to incorporate quantum effect in traditional finite-difference time-domain (FDTD) simulators. Witch could make it possible to co-simulate systems include quantum structures and traditional components. In this paper, tunneling transmission coefficient is calculated by solving time-domain Schrödinger equation with a developed FDTD technique, called FDTD-S method. To validate the feasibility of the method, a simple resonant tunneling diode (RTD) structure model has been simulated using the proposed method. The good agreement between the numerical and analytical results proves its accuracy. The effectness and accuracy of this approach makes it a potential method for analysis and design of hybrid systems includes quantum structures and traditional components. PMID:22409063

  14. An Improved Hybrid Recommender System Using Multi-Based Clustering Method

    NASA Astrophysics Data System (ADS)

    Puntheeranurak, Sutheera; Tsuji, Hidekazu

    Recommender systems have become an important research area as they provide some kind of intelligent web techniques to search through the enormous volume of information available on the internet. Content-based filtering and collaborative filtering methods are the most widely recommendation techniques adopted to date. Each of them has both advantages and disadvantages in providing high quality recommendations therefore a hybrid recommendation mechanism incorporating components from both of these methods would yield satisfactory results in many situations. In this paper, we present an elegant and effective framework for combining content-based filtering and collaborative filtering methods. Our approach clusters on user information and item information for content-based filtering to enhance existing user data and item data. Based on the result from the first step, we calculate the predicted rating data for collaborative filtering. We then do cluster on predicted rating data in the last step to enhance the scalability of our proposed system. We call our proposal multi-based clustering method. We show that our proposed system can solve a cold start problem, a sparsity problem, suitable for various situations in real-life applications. It thus contributes to the improvement of prediction quality of a hybrid recommender system as shown in the experimental results.

  15. Towards spectral geometric methods for Euclidean quantum gravity

    NASA Astrophysics Data System (ADS)

    Panine, Mikhail; Kempf, Achim

    2016-04-01

    The unification of general relativity with quantum theory will also require a coming together of the two quite different mathematical languages of general relativity and quantum theory, i.e., of differential geometry and functional analysis, respectively. Of particular interest in this regard is the field of spectral geometry, which studies to which extent the shape of a Riemannian manifold is describable in terms of the spectra of differential operators defined on the manifold. Spectral geometry is hard because it is highly nonlinear, but linearized spectral geometry, i.e., the task to determine small shape changes from small spectral changes, is much more tractable and may be iterated to approximate the full problem. Here, we generalize this approach, allowing, in particular, nonequal finite numbers of shape and spectral degrees of freedom. This allows us to study how well the shape degrees of freedom are encoded in the eigenvalues. We apply this strategy numerically to a class of planar domains and find that the reconstruction of small shape changes from small spectral changes is possible if enough eigenvalues are used. While isospectral nonisometric shapes are known to exist, we find evidence that generically shaped isospectral nonisometric shapes, if existing, are exceedingly rare.

  16. Geometry-dependent lifetime of Interatomic coulombic decay using equation-of-motion coupled cluster method

    SciTech Connect

    Ghosh, Aryya; Vaval, Nayana

    2014-12-21

    Electronically excited atom or molecule in an environment can relax via transferring its excess energy to the neighboring atoms or molecules. The process is called Interatomic or Intermolecular coulombic decay (ICD). The ICD is a fast decay process in environment. Generally, the ICD mechanism predominates in weakly bound clusters. In this paper, we have applied the complex absorbing potential approach/equation-of-motion coupled cluster (CAP/EOMCCSD) method which is a combination of CAP and EOMCC approach to study the lifetime of ICD at various geometries of the molecules. We have applied this method to calculate the lifetime of ICD in Ne-X; X = Ne, Mg, Ar, systems. We compare our results with other theoretical and experimental results available in literature.

  17. A new artefacts resistant method for automatic lineament extraction using Multi-Hillshade Hierarchic Clustering (MHHC)

    NASA Astrophysics Data System (ADS)

    Šilhavý, Jakub; Minár, Jozef; Mentlík, Pavel; Sládek, Ján

    2016-07-01

    This paper presents a new method of automatic lineament extraction which includes the removal of the 'artefacts effect' which is associated with the process of raster based analysis. The core of the proposed Multi-Hillshade Hierarchic Clustering (MHHC) method incorporates a set of variously illuminated and rotated hillshades in combination with hierarchic clustering of derived 'protolineaments'. The algorithm also includes classification into positive and negative lineaments. MHHC was tested in two different territories in Bohemian Forest and Central Western Carpathians. The original vector-based algorithm was developed for comparison of the individual lineaments proximity. Its use confirms the compatibility of manual and automatic extraction and their similar relationships to structural data in the study areas.

  18. Segmentation of bone pixels from EROI Image using clustering method for bone age assessment

    NASA Astrophysics Data System (ADS)

    Bakthula, Rajitha; Agarwal, Suneeta

    2016-03-01

    The bone age of a human can be identified using carpal and epiphysis bones ossification, which is limited to teen age. The accurate age estimation depends on best separation of bone pixels and soft tissue pixels in the ROI image. The traditional approaches like canny, sobel, clustering, region growing and watershed can be applied, but these methods requires proper pre-processing and accurate initial seed point estimation to provide accurate results. Therefore this paper proposes new approach to segment the bone from soft tissue and background pixels. First pixels are enhanced using BPE and the edges are identified by HIPI. Later a K-Means clustering is applied for segmentation. The performance of the proposed approach has been evaluated and compared with the existing methods.

  19. The IMACS Cluster Building Survey. I. Description of the Survey and Analysis Methods

    NASA Technical Reports Server (NTRS)

    Oemler Jr., Augustus; Dressler, Alan; Gladders, Michael G.; Rigby, Jane R.; Bai, Lei; Kelson, Daniel; Villanueva, Edward; Fritz, Jacopo; Rieke, George; Poggianti, Bianca M.; Vulcani, Benedetta

    2013-01-01

    The IMACS Cluster Building Survey uses the wide field spectroscopic capabilities of the IMACS spectrograph on the 6.5 m Baade Telescope to survey the large-scale environment surrounding rich intermediate-redshift clusters of galaxies. The goal is to understand the processes which may be transforming star-forming field galaxies into quiescent cluster members as groups and individual galaxies fall into the cluster from the surrounding supercluster. This first paper describes the survey: the data taking and reduction methods. We provide new calibrations of star formation rates (SFRs) derived from optical and infrared spectroscopy and photometry. We demonstrate that there is a tight relation between the observed SFR per unit B luminosity, and the ratio of the extinctions of the stellar continuum and the optical emission lines.With this, we can obtain accurate extinction-corrected colors of galaxies. Using these colors as well as other spectral measures, we determine new criteria for the existence of ongoing and recent starbursts in galaxies.

  20. Numerical Methods in Quantum Mechanics: Analysis of Numerical Schemes on One-Dimensional Schrodinger Wave Problems

    NASA Astrophysics Data System (ADS)

    Jones, Marvin Quenten, Jr.

    The motion and behavior of quantum processes can be described by the Schrodinger equation using the wave function, Psi(x,t). The use of the Schrodinger equation to study quantum phenomena is known as Quantum Mechanics, akin to classical mechanics being the tool to study classical physics. This research focuses on the emphasis of numerical techniques: Finite-Difference, Fast Fourier Transform (spectral method), finite difference schemes such as the Leapfrog method and the Crank-Nicolson scheme and second quantization to solve and analyze the Schrodinger equation for the infinite square well problem, the free particle with periodic boundary conditions, the barrier problem, tight-binding hamiltonians and a potential wall problem. We discuss these techniques and the problems created to test how these different techniques draw both physical and numerical conclusions in a tabular summary. We observed both numerical stability and quantum stability (conservation of energy, probability, momentum, etc.). We found in our results that the Crank-Nicolson scheme is an unconditionally stable scheme and conserves probability (unitary), and momentum, though dissipative with energy. The time-independent problems conserved energy, momentum and were unitary, which is of interest, but we found when time-dependence was introduced, quantum stability (i.e. conservation of mass, momentum, etc.) was not implied by numerical stability. Hence, we observed schemes that were numerically stable, but not quantum stable as well as schemes that were quantum stable, but not numerically stable for all of time, t. We also observed that second quantization removed the issues with stability as the problem was transformed into a discrete problem. Moreover, all quantum information is conserved in second quantization. This method, however, does not work universally for all problems.

  1. Molecular orbital calculations of octahedral molybdenum cluster complexes with the DV-X{alpha} method

    SciTech Connect

    Imoto, Hideo; Saito, Taro; Adachi, Hirohiko

    1995-04-26

    Discrete variational-{Chi}{alpha} molecular orbital methods were applied to octahedral cluster complexes, [Mo{sub 6}X{sub 8}-(PH{sub 3}){sub 6}](X = S and Se). This structure is of interest due to its role in superconductivity of Chevrel plates. Level energies are discussed and factors contributing to their separations are categorized. Agreement with empirical XPS data is excellent.

  2. Method and apparatus for detecting and/or imaging clusters of small scattering centers in the body

    DOEpatents

    Perez-Mendez, V.; Sommer, F.G.

    1982-07-13

    An ultrasonic method and apparatus are provided for detecting and imaging clusters of small scattering centers in the breast wherein periodic pulses are applied to an ultrasound emitting transducer and projected into the body, thereafter being received by at least one receiving transducer positioned to receive scattering from the scattering center clusters. The signals are processed to provide an image showing cluster extent and location. 6 figs.

  3. Method and apparatus for detecting and/or imaging clusters of small scattering centers in the body

    DOEpatents

    Perez-Mendez, Victor; Sommer, Frank G.

    1982-01-01

    An ultrasonic method and apparatus are provided for detecting and imaging clusters of small scattering centers in the breast wherein periodic pulses are applied to an ultrasound emitting transducer and projected into the body, thereafter being received by at least one receiving transducer positioned to receive scattering from the scattering center clusters. The signals are processed to provide an image showing cluster extent and location.

  4. Deposition of bimetallic Au/Ag clusters by the method of laser deposition of nanoparticles from colloidal systems

    NASA Astrophysics Data System (ADS)

    Antipov, A. A.; Arakelian, S. M.; Kutrovskaya, S. V.; Kucherik, A. O.; Vartanian, T. A.

    2014-02-01

    A method of formation of bimetallic clusters on the surface of optically transparent media is proposed. Nanoparticles of noble metals were obtained by laser ablation into a liquid. Clusters were formed by means of colloidal deposition of nanoparticles. Cluster morphology after deposition was studied by means of atomic force and scanning electron microscopy. We demonstrate transformation of the transmission spectrum of obtained structures before and after laser-induced aggregation.

  5. Higher-Order Equation-of-Motion Coupled-Cluster Methods

    SciTech Connect

    Hirata, So

    2004-07-01

    The equation-of-motion coupled-cluster (EOM-CC) methods with cluster and linear excitation operators truncated after double, triple, or quadruple excitation level (EOM-CCSD, EOM-CCSDT, and EOM-CCSDTQ) for excitation energies, excited-state dipole moments, and transition moments, and also related Λ equation solvers for coupled-cluster (CC) methods through and up to connected quadruple excitation (CCSD, CCSDT, and CCSDTQ) have been implemented into programs that execute in parallel, taking advantage of spin, spatial (real Abelian), and permutation symmetries simultaneously and fully (within the spin-orbital formalisms). This has been achieved by virtue of the new implementation paradigm of using an algebraic and symbolic manipulation program that automated the formula derivation and implementation altogether. The EOM-CC methods and CC Λ equations introduce a new class of second quantized ansatz with a de-excitation operator ( ), an arbitrary number of excitation operators ( ), and a physical (e.g., the Hamiltonian) operator ( ), the tensor contraction expressions of which can be performed in the order of or at the minimal peak operation cost. Any intermediate tensor resulting from either contraction order is shown to have at most six groups of permutable indices, which finding is used to guide the computer-synthesized programs to fully exploit the permutation symmetry of any tensor to minimize the arithmetic and memory costs.

  6. Local Correlation Calculations Using Standard and Renormalized Coupled-Cluster Methods

    NASA Astrophysics Data System (ADS)

    Piecuch, Piotr; Li, Wei; Gour, Jeffrey

    2009-03-01

    Local correlation variants of the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with singles, doubles, and non-iterative triples, including CCSD(T) and the completely renormalized CR-CC(2,3) approach, are developed. The main idea of the resulting CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) methods is the realization of the fact that the total correlation energy of a large system can be obtained as a sum of contributions from the occupied orthonormal localized molecular orbitals and their respective occupied and unoccupied orbital domains. The CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) algorithms are characterized by the linear scaling of the total CPU time with the system size and embarrassing parallelism. By comparing the results of the canonical and CIM-CC calculations for normal alkanes and water clusters, it is demonstrated that the CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) approaches recover the corresponding canonical CC correlation energies to within 0.1 % or so, while offering savings in the computer effort by orders of magnitude. By examining the dissociation of dodecane into C11H23 and CH3 and several lowest-energy structures of the (H2O)n clusters, it is shown that the CIM-CC methods accurately reproduce the relative energetics of the corresponding canonical CC calculations.

  7. Familial clustering of mice consistent to known pedigrees enabled by the genome profiling (GP) method

    PubMed Central

    Sharma, Harshita; Ohtani, Fumihito; Kumari, Parmila; Diwan, Deepti; Ohara, Naoko; Kobayashi, Tetsuya; Suzuki, Miho; Nemoto, Naoto; Matsushima, Yoshibumi; Nishigaki, Koichi

    2014-01-01

    Familial clustering without any prerequisite knowledge becomes often necessary in Behavioral Science, and forensic studies in case of great disasters like Tsunami and earthquake requiring body-identification without any usable information. However, there has been no well-established method for this purpose although conventional ones such as short tandem repeats (STR) and single nucleotide polymorphism (SNP), which might be applied with toil and moil to some extent. In this situation, we could find that the universal genome distance-measuring method genome profiling (GP), which is made up of three elemental techniques; random PCR, micro-temperature gradient gel electrophoresis (μTGGE), and computer processing for normalization, can do this purpose with ease when applied to mouse families. We also confirmed that the sequencing approach based on the ccgf (commonly conserved genetic fragment appearing in the genome profile) was not completely discriminative in this case. This is the first demonstration that the familial clustering can be attained without a priori sequence information to the level of discriminating strains and sibling relationships. This method can complement the conventional approaches in preliminary familial clustering. PMID:27493499

  8. Foliated Quantum Error-Correcting Codes

    NASA Astrophysics Data System (ADS)

    Bolt, A.; Duclos-Cianci, G.; Poulin, D.; Stace, T. M.

    2016-08-01

    We show how to construct a large class of quantum error-correcting codes, known as Calderbank-Steane-Shor codes, from highly entangled cluster states. This becomes a primitive in a protocol that foliates a series of such cluster states into a much larger cluster state, implementing foliated quantum error correction. We exemplify this construction with several familiar quantum error-correction codes and propose a generic method for decoding foliated codes. We numerically evaluate the error-correction performance of a family of finite-rate Calderbank-Steane-Shor codes known as turbo codes, finding that they perform well over moderate depth foliations. Foliated codes have applications for quantum repeaters and fault-tolerant measurement-based quantum computation.

  9. Foliated Quantum Error-Correcting Codes.

    PubMed

    Bolt, A; Duclos-Cianci, G; Poulin, D; Stace, T M

    2016-08-12

    We show how to construct a large class of quantum error-correcting codes, known as Calderbank-Steane-Shor codes, from highly entangled cluster states. This becomes a primitive in a protocol that foliates a series of such cluster states into a much larger cluster state, implementing foliated quantum error correction. We exemplify this construction with several familiar quantum error-correction codes and propose a generic method for decoding foliated codes. We numerically evaluate the error-correction performance of a family of finite-rate Calderbank-Steane-Shor codes known as turbo codes, finding that they perform well over moderate depth foliations. Foliated codes have applications for quantum repeaters and fault-tolerant measurement-based quantum computation. PMID:27563942

  10. Two-Step Nucleation and Growth of InP Quantum Dots via Magic-Sized Cluster Intermediates

    DOE PAGESBeta

    Gary, Dylan C.; Terban, Maxwell W.; Billinge, Simon J. L.; Cossairt, Brandi M.

    2015-01-30

    We report on the role of magic-sized clusters (MSCs) as key intermediates in the synthesis of indium phosphide quantum dots (InP QDs) from molecular precursors. These observations suggest that previous efforts to control nucleation and growth by tuning precursor reactivity have been undermined by formation of these kinetically persistent MSCs prior to QD formation. The thermal stability of InP MSCs is influenced by the presence of exogenous bases as well as choice of the anionic ligand set. Addition of a primary amine, a common additive in previous InP QD syntheses, to carboxylate terminated MSCs was found to bypass the formationmore » of MSCs, allowing for homogeneous growth of InP QDs through a continuum of isolable sizes. Substitution of the carboxylate ligand set for a phosphonate ligand set increased the thermal stability of one particular InP MSC to 400°C. The structure and optical properties of the MSCs with both carboxylate and phosphonate ligand sets were studied by UV-Vis absorption spectroscopy, powder XRD analysis, and solution ³¹P{¹H} and ¹H NMR spectroscopy. Finally, the carboxylate terminated MSCs were identified as effective single source precursors (SSPs) for the synthesis of high quality InP QDs. Employing InP MSCs as SSPs for QDs effectively decouples the formation of MSCs from the subsequent second nucleation event and growth of InP QDs. The concentration dependence of this SSP reaction, as well as the shape uniformity of particles observed by TEM suggests that the stepwise growth from MSCs directly to QDs proceeds via a second nucleation event rather than an aggregative growth mechanism.« less

  11. Two-Step Nucleation and Growth of InP Quantum Dots via Magic-Sized Cluster Intermediates

    SciTech Connect

    Gary, Dylan C.; Terban, Maxwell W.; Billinge, Simon J. L.; Cossairt, Brandi M.

    2015-01-30

    We report on the role of magic-sized clusters (MSCs) as key intermediates in the synthesis of indium phosphide quantum dots (InP QDs) from molecular precursors. These observations suggest that previous efforts to control nucleation and growth by tuning precursor reactivity have been undermined by formation of these kinetically persistent MSCs prior to QD formation. The thermal stability of InP MSCs is influenced by the presence of exogenous bases as well as choice of the anionic ligand set. Addition of a primary amine, a common additive in previous InP QD syntheses, to carboxylate terminated MSCs was found to bypass the formation of MSCs, allowing for homogeneous growth of InP QDs through a continuum of isolable sizes. Substitution of the carboxylate ligand set for a phosphonate ligand set increased the thermal stability of one particular InP MSC to 400°C. The structure and optical properties of the MSCs with both carboxylate and phosphonate ligand sets were studied by UV-Vis absorption spectroscopy, powder XRD analysis, and solution ³¹P{¹H} and ¹H NMR spectroscopy. Finally, the carboxylate terminated MSCs were identified as effective single source precursors (SSPs) for the synthesis of high quality InP QDs. Employing InP MSCs as SSPs for QDs effectively decouples the formation of MSCs from the subsequent second nucleation event and growth of InP QDs. The concentration dependence of this SSP reaction, as well as the shape uniformity of particles observed by TEM suggests that the stepwise growth from MSCs directly to QDs proceeds via a second nucleation event rather than an aggregative growth mechanism.

  12. Quantum chemical methods for the investigation of photoinitiated processes in biological systems: theory and applications.

    PubMed

    Dreuw, Andreas

    2006-11-13

    With the advent of modern computers and advances in the development of efficient quantum chemical computer codes, the meaningful computation of large molecular systems at a quantum mechanical level became feasible. Recent experimental effort to understand photoinitiated processes in biological systems, for instance photosynthesis or vision, at a molecular level also triggered theoretical investigations in this field. In this Minireview, standard quantum chemical methods are presented that are applicable and recently used for the calculation of excited states of photoinitiated processes in biological molecular systems. These methods comprise configuration interaction singles, the complete active space self-consistent field method, and time-dependent density functional theory and its variants. Semiempirical approaches are also covered. Their basic theoretical concepts and mathematical equations are briefly outlined, and their properties and limitations are discussed. Recent successful applications of the methods to photoinitiated processes in biological systems are described and theoretical tools for the analysis of excited states are presented. PMID:17009357

  13. Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics.

    PubMed

    Kong, Xiangmeng; Markmann, Andreas; Batista, Victor S

    2016-05-19

    A rigorous method for simulations of quantum dynamics is introduced on the basis of concatenation of semiclassical thawed Gaussian propagation steps. The time-evolving state is represented as a linear superposition of closely overlapping Gaussians that evolve in time according to their characteristic equations of motion, integrated by fourth-order Runge-Kutta or velocity Verlet. The expansion coefficients of the initial superposition are updated after each semiclassical propagation period by implementing the Husimi Transform analytically in the basis of closely overlapping Gaussians. An advantage of the resulting time-sliced thawed Gaussian (TSTG) method is that it allows for full-quantum dynamics propagation without any kind of multidimensional integral calculation, or inversion of overlap matrices. The accuracy of the TSTG method is demonstrated as applied to simulations of quantum tunneling, showing quantitative agreement with benchmark calculations based on the split-operator Fourier transform method. PMID:26845486

  14. Pivot method for global optimization: A study of structures and phase changes in water clusters

    NASA Astrophysics Data System (ADS)

    Nigra, Pablo Fernando

    In this thesis, we have carried out a study of water clusters. The research work has been developed in two stages. In the first stage, we have investigated the properties of water clusters at zero temperature by means of global optimization. The clusters were modeled by using two well known pairwise potentials having distinct characteristics. One is the Matsuoka-Clementi-Yoshimine potential (MCY) that is an ab initio fitted function based on a rigid-molecule model, the other is the Sillinger-Rahman potential (SR) which is an empirical function based on a flexible-molecule model. The algorithm used for the global optimization of the clusters was the pivot method, which was developed in our group. The results have shown that, under certain conditions, the pivot method may yield optimized structures which are related to one another in such a way that they seem to form structural families. The structures in a family can be thought of as formed from the aggregation of single units. The particular types of structures we have found are quasi-one dimensional tubes built from stacking cyclic units such as tetramers, pentamers, and hexamers. The binding energies of these tubes form sequences that span smooth curves with clear asymptotic behavior; therefore, we have also studied the sequences applying the Bulirsch-Stoer (BST) algorithm to accelerate convergence. In the second stage of the research work, we have studied the thermodynamic properties of a typical water cluster at finite temperatures. The selected cluster was the water octamer which exhibits a definite solid-liquid phase change. The water octamer also has several low lying energy cubic structures with large energetic barriers that cause ergodicity breaking in regular Monte Carlo simulations. For that reason we have simulated the octamer using paralell tempering Monte Carlo combined with the multihistogram method. This has permited us to calculate the heat capacity from very low temperatures up to T = 230 K. We

  15. Using hierarchical clustering methods to classify motor activities of COPD patients from wearable sensor data

    PubMed Central

    Sherrill, Delsey M; Moy, Marilyn L; Reilly, John J; Bonato, Paolo

    2005-01-01

    Background Advances in miniature sensor technology have led to the development of wearable systems that allow one to monitor motor activities in the field. A variety of classifiers have been proposed in the past, but little has been done toward developing systematic approaches to assess the feasibility of discriminating the motor tasks of interest and to guide the choice of the classifier architecture. Methods A technique is introduced to address this problem according to a hierarchical framework and its use is demonstrated for the application of detecting motor activities in patients with chronic obstructive pulmonary disease (COPD) undergoing pulmonary rehabilitation. Accelerometers were used to collect data for 10 different classes of activity. Features were extracted to capture essential properties of the data set and reduce the dimensionality of the problem at hand. Cluster measures were utilized to find natural groupings in the data set and then construct a hierarchy of the relationships between clusters to guide the process of merging clusters that are too similar to distinguish reliably. It provides a means to assess whether the benefits of merging for performance of a classifier outweigh the loss of resolution incurred through merging. Results Analysis of the COPD data set demonstrated that motor tasks related to ambulation can be reliably discriminated from tasks performed in a seated position with the legs in motion or stationary using two features derived from one accelerometer. Classifying motor tasks within the category of activities related to ambulation requires more advanced techniques. While in certain cases all the tasks could be accurately classified, in others merging clusters associated with different motor tasks was necessary. When merging clusters, it was found that the proposed method could lead to more than 12% improvement in classifier accuracy while retaining resolution of 4 tasks. Conclusion Hierarchical clustering methods are relevant

  16. PSII manganese cluster: protonation of W2, O5, O4 and His337 in the S1 state explored by combined quantum chemical and electrostatic energy computations.

    PubMed

    Robertazzi, Arturo; Galstyan, Artur; Knapp, Ernst Walter

    2014-08-01

    Photosystem II (PSII) is a membrane-bound protein complex that oxidizes water to produce energized protons, which are used to built up a proton gradient across the thylakoidal membrane in the leafs of plants. This light-driven reaction is catalyzed by withdrawing electrons from the Mn₄CaO₅-cluster (Mn-cluster) in four discrete oxidation steps [S₁-(S₄/S₀)] characterized in the Kok-cycle. In order to understand in detail the proton release events and the subsequent translocation of such energized protons, the protonation pattern of the Mn-cluster need to be elucidated. The new high-resolution PSII crystal structure from Umena, Kawakami, Shen, and Kamiya is an excellent basis to make progress in solving this problem. Following our previous work on oxidation and protonation states of the Mn-cluster, in this work, quantum chemical/electrostatic calculations were performed in order to estimate the pKa of different protons of relevant groups and atoms of the Mn-cluster such as W2, O4, O5 and His337. In broad agreement with previous experimental and theoretical work, our data suggest that W2 and His337 are likely to be in hydroxyl and neutral form, respectively, O5 and O4 to be unprotonated. This article is part of a Special Issue entitled: Photosynthesis Research for Sustainability: Keys to Produce Clean Energy. PMID:24721390

  17. A Novel Clustering Method Curbing the Number of States in Reinforcement Learning

    NASA Astrophysics Data System (ADS)

    Kotani, Naoki; Nunobiki, Masayuki; Taniguchi, Kenji

    We propose an efficient state-space construction method for a reinforcement learning. Our method controls the number of categories with improving the clustering method of Fuzzy ART which is an autonomous state-space construction method. The proposed method represents weight vector as the mean value of input vectors in order to curb the number of new categories and eliminates categories whose state values are low to curb the total number of categories. As the state value is updated, the size of category becomes small to learn policy strictly. We verified the effectiveness of the proposed method with simulations of a reaching problem for a two-link robot arm. We confirmed that the number of categories was reduced and the agent achieved the complex task quickly.

  18. 2D Quantum Simulation of MOSFET Using the Non Equilibrium Green's Function Method

    NASA Technical Reports Server (NTRS)

    Svizhenko, Alexel; Anantram, M. P.; Govindan, T. R.; Yan, Jerry (Technical Monitor)

    2000-01-01

    The objectives this viewgraph presentation summarizes include: (1) the development of a quantum mechanical simulator for ultra short channel MOSFET simulation, including theory, physical approximations, and computer code; (2) explore physics that is not accessible by semiclassical methods; (3) benchmarking of semiclassical and classical methods; and (4) study other two-dimensional devices and molecular structure, from discretized Hamiltonian to tight-binding Hamiltonian.

  19. Clustering method for counting passengers getting in a bus with single camera

    NASA Astrophysics Data System (ADS)

    Yang, Tao; Zhang, Yanning; Shao, Dapei; Li, Ying

    2010-03-01

    Automatic counting of passengers is very important for both business and security applications. We present a single-camera-based vision system that is able to count passengers in a highly crowded situation at the entrance of a traffic bus. The unique characteristics of the proposed system include, First, a novel feature-point-tracking- and online clustering-based passenger counting framework, which performs much better than those of background-modeling-and foreground-blob-tracking-based methods. Second, a simple and highly accurate clustering algorithm is developed that projects the high-dimensional feature point trajectories into a 2-D feature space by their appearance and disappearance times and counts the number of people through online clustering. Finally, all test video sequences in the experiment are captured from a real traffic bus in Shanghai, China. The results show that the system can process two 320×240 video sequences at a frame rate of 25 fps simultaneously, and can count passengers reliably in various difficult scenarios with complex interaction and occlusion among people. The method achieves high accuracy rates up to 96.5%.

  20. Consumers' Kansei Needs Clustering Method for Product Emotional Design Based on Numerical Design Structure Matrix and Genetic Algorithms

    PubMed Central

    Chen, Deng-kai; Gu, Rong; Gu, Yu-feng; Yu, Sui-huai

    2016-01-01

    Consumers' Kansei needs reflect their perception about a product and always consist of a large number of adjectives. Reducing the dimension complexity of these needs to extract primary words not only enables the target product to be explicitly positioned, but also provides a convenient design basis for designers engaging in design work. Accordingly, this study employs a numerical design structure matrix (NDSM) by parameterizing a conventional DSM and integrating genetic algorithms to find optimum Kansei clusters. A four-point scale method is applied to assign link weights of every two Kansei adjectives as values of cells when constructing an NDSM. Genetic algorithms are used to cluster the Kansei NDSM and find optimum clusters. Furthermore, the process of the proposed method is presented. The details of the proposed approach are illustrated using an example of electronic scooter for Kansei needs clustering. The case study reveals that the proposed method is promising for clustering Kansei needs adjectives in product emotional design.

  1. Solving the inverse Ising problem by mean-field methods in a clustered phase space with many states

    NASA Astrophysics Data System (ADS)

    Decelle, Aurélien; Ricci-Tersenghi, Federico

    2016-07-01

    In this work we explain how to properly use mean-field methods to solve the inverse Ising problem when the phase space is clustered, that is, many states are present. The clustering of the phase space can occur for many reasons, e.g., when a system undergoes a phase transition, but also when data are collected in different regimes (e.g., quiescent and spiking regimes in neural networks). Mean-field methods for the inverse Ising problem are typically used without taking into account the eventual clustered structure of the input configurations and may lead to very poor inference (e.g., in the low-temperature phase of the Curie-Weiss model). In this work we explain how to modify mean-field approaches when the phase space is clustered and we illustrate the effectiveness of our method on different clustered structures (low-temperature phases of Curie-Weiss and Hopfield models).

  2. Solving the inverse Ising problem by mean-field methods in a clustered phase space with many states.

    PubMed

    Decelle, Aurélien; Ricci-Tersenghi, Federico

    2016-07-01

    In this work we explain how to properly use mean-field methods to solve the inverse Ising problem when the phase space is clustered, that is, many states are present. The clustering of the phase space can occur for many reasons, e.g., when a system undergoes a phase transition, but also when data are collected in different regimes (e.g., quiescent and spiking regimes in neural networks). Mean-field methods for the inverse Ising problem are typically used without taking into account the eventual clustered structure of the input configurations and may lead to very poor inference (e.g., in the low-temperature phase of the Curie-Weiss model). In this work we explain how to modify mean-field approaches when the phase space is clustered and we illustrate the effectiveness of our method on different clustered structures (low-temperature phases of Curie-Weiss and Hopfield models). PMID:27575082

  3. Various methods of optimizing control pulses for quantum systems with decoherence

    NASA Astrophysics Data System (ADS)

    Pawela, Łukasz; Sadowski, Przemysław

    2016-05-01

    We design control setting that allows the implementation of an approximation of an unitary operation of a quantum system under decoherence using various quantum system layouts and numerical algorithms. We focus our attention on the possibility of adding ancillary qubits which help to achieve a desired quantum map on the initial system. Furthermore, we use three methods of optimizing the control pulses: genetic optimization, approximate evolution method and approximate gradient method. To model the noise in the system we use the Lindblad equation. We obtain results showing that applying the control pulses to the ancilla allows one to successfully implement unitary operation on a target system in the presence of noise, which is not possible which control field applied to the system qubits.

  4. Formation of fragments in heavy-ion collisions using a modified clusterization method

    SciTech Connect

    Goyal, Supriya; Puri, Rajeev K.

    2011-04-15

    We study the formation and stability of the fragments by extending the minimum spanning tree method (MST) for clusterization. In this extension, each fragment is subjected to a binding-energy check calculated using the modified Bethe-Weizsaecker formula. Earlier, a constant binding-energy cut of 4 MeV/nucleon was imposed. Our results for {sup 197}Au+{sup 197}Au collisions are compared with ALADiN data and also with the calculations based on the simulated annealing technique. We shall show that the present modified version improves the agreement compared to the MST method.

  5. A detection method of ground glass opacities in chest x-ray CT images using automatic clustering techniques

    NASA Astrophysics Data System (ADS)

    Tanino, Mitsuhiro; Takizawa, Hotaka; Yamamoto, Shinji; Matsumoto, Tohru; Tateno, Yukio; Iinuma, Takeshi

    2003-05-01

    In this paper, we described an algorithm of automatic detection of Ground Glass Opacities (GGO) from X-ray CT images. In this algorithm, first, suspicious shadows are extracted by our Variable N-Quoit (VNQ) filter which is a type of Mathematical Morphology filters. This filter can detect abnormal shadows with high sensitivity. Next, the suspicious shadows are classified into a certain number of classes using feature values calculated from the suspicious shadows. In our traditional clustering method, a medical doctor has to manually classify the suspicious shadows into 5 clusters. The manual classification is very hard for the doctor. Thus, in this paper, we propose a new automatic clustering method which is based on a Principal Component (PC) theory. In this method, first, the detected shadows are classified into two sub-clusters according to their sizes. And then, each sub-cluster is further classified into two sub-sub-clusters according to PC Scores(PCS) calcuated from the feature values of the shadows in the sub-cluster. In this PCS-based classification, we use a threshold which maximizes the distance between the two sub-sub-clusters. The PCS-based classification is iterated recursively. Using discriminate functions based on Mahalanobis distance, the suspicious shadows are determined to be normal or abnormal. This method was examined by many samples (including GGO's shadows) of chest CT images, and proved to be very effective.

  6. Template method for nano-order positioning and dense packing of quantum dots for optoelectronic device application

    NASA Astrophysics Data System (ADS)

    Mukai, Kohki; Hirota, Akinobu; Shimizu, Yuta; Nakashima, Seisuke

    2015-04-01

    In this paper, we present recent progress of our researches on positioning of quantum dot in the field of optoelectronics. The first research is aimed at quantum information device application. As a technology for production of quantum devices, we developed the method for positioning of a single colloidal quantum dot. Oxide lines on a Si substrate drawn by a scanning probe microscope were used as a negative etching mask with controlling their cross section in order to create a nanohole for trapping of a single quantum dot. The other research is aimed at solar cell application. It has been predicted that quantum-dot superlattice solar cell will achieve photoelectric conversion efficiency of more than 70%. After the sedimentation of the colloidal quantum dots into the pyramidal holes processed by anisotropic wet etching on a Si substrate, we observed characteristic photoluminescence from the quantum-dot sheet.

  7. Prediction of CpG-island function: CpG clustering vs. sliding-window methods

    PubMed Central

    2010-01-01

    Background Unmethylated stretches of CpG dinucleotides (CpG islands) are an outstanding property of mammal genomes. Conventionally, these regions are detected by sliding window approaches using %G + C, CpG observed/expected ratio and length thresholds as main parameters. Recently, clustering methods directly detect clusters of CpG dinucleotides as a statistical property of the genome sequence. Results We compare sliding-window to clustering (i.e. CpGcluster) predictions by applying new ways to detect putative functionality of CpG islands. Analyzing the co-localization with several genomic regions as a function of window size vs. statistical significance (p-value), CpGcluster shows a higher overlap with promoter regions and highly conserved elements, at the same time showing less overlap with Alu retrotransposons. The major difference in the prediction was found for short islands (CpG islets), often exclusively predicted by CpGcluster. Many of these islets seem to be functional, as they are unmethylated, highly conserved and/or located within the promoter region. Finally, we show that window-based islands can spuriously overlap several, differentially regulated promoters as well as different methylation domains, which might indicate a wrong merge of several CpG islands into a single, very long island. The shorter CpGcluster islands seem to be much more specific when concerning the overlap with alternative transcription start sites or the detection of homogenous methylation domains. Conclusions The main difference between sliding-window approaches and clustering methods is the length of the predicted islands. Short islands, often differentially methylated, are almost exclusively predicted by CpGcluster. This suggests that CpGcluster may be the algorithm of choice to explore the function of these short, but putatively functional CpG islands. PMID:20500903

  8. Universal quantum simulation with prethreshold superconducting qubits: Single-excitation subspace method

    NASA Astrophysics Data System (ADS)

    Geller, Michael R.; Martinis, John M.; Sornborger, Andrew T.; Stancil, Phillip C.; Pritchett, Emily J.; You, Hao; Galiautdinov, Andrei

    2015-06-01

    Current quantum computing architectures lack the size and fidelity required for universal fault-tolerant operation, limiting the practical implementation of key quantum algorithms to all but the smallest problem sizes. In this work we propose an alternative method for general-purpose quantum computation that is ideally suited for such "prethreshold" superconducting hardware. Computations are performed in the n -dimensional single-excitation subspace (SES) of a system of n tunably coupled superconducting qubits. The approach is not scalable, but allows many operations in the unitary group SU(n ) to be implemented by a single application of the Hamiltonian, bypassing the need to decompose a desired unitary into elementary gates. This feature makes large, nontrivial quantum computations possible within the available coherence time. We show how to use a programmable SES chip to perform fast amplitude amplification and phase estimation, two versatile quantum subalgorithms. We also show that an SES processor is well suited for Hamiltonian simulation, specifically simulation of the Schrödinger equation with a real but otherwise arbitrary n ×n Hamiltonian matrix. We discuss the utility and practicality of such a universal quantum simulator, and propose its application to the study of realistic atomic and molecular collisions.

  9. Comparative analysis of codeword representation by clustering methods for the classification of histological tissue types

    NASA Astrophysics Data System (ADS)

    Saygili, Ahmet; Uysal, Gunalp; Bilgin, Gokhan

    2015-12-01

    In this study, the classification of several histological tissue types, i.e., muscles, nerves, connective and epithelial tissue cells, is studied in high resolutional histological images. In the feature extraction step, bag of features method is utilized to reveal distinguishing features of each tissue cell types. Local small blocks of sub-images/patches are extracted to find discriminative patterns for followed strategy. For detecting points of interest in local patches, Harris corner detection method is applied. Afterwards, discriminative features are extracted using the scale invariant feature transform method using these points of interests. Several code word representations are obtained by clustering approach (using k-means fuzzy c-means, expectation maximization method, Gaussian mixture models) and evaluated in comparative manner. In the last step, the classification of the tissue cells data are performed using k-nearest neighbor and support vector machines methods.

  10. A new sparse Bayesian learning method for inverse synthetic aperture radar imaging via exploiting cluster patterns

    NASA Astrophysics Data System (ADS)

    Fang, Jun; Zhang, Lizao; Duan, Huiping; Huang, Lei; Li, Hongbin

    2016-05-01

    The application of sparse representation to SAR/ISAR imaging has attracted much attention over the past few years. This new class of sparse representation based imaging methods present a number of unique advantages over conventional range-Doppler methods, the basic idea behind these works is to formulate SAR/ISAR imaging as a sparse signal recovery problem. In this paper, we propose a new two-dimensional pattern-coupled sparse Bayesian learning(SBL) method to capture the underlying cluster patterns of the ISAR target images. Based on this model, an expectation-maximization (EM) algorithm is developed to infer the maximum a posterior (MAP) estimate of the hyperparameters, along with the posterior distribution of the sparse signal. Experimental results demonstrate that the proposed method is able to achieve a substantial performance improvement over existing algorithms, including the conventional SBL method.

  11. An automated method for gridding and clustering-based segmentation of cDNA microarray images.

    PubMed

    Giannakeas, Nikolaos; Fotiadis, Dimitrios I

    2009-01-01

    Microarrays are widely used to quantify gene expression levels. Microarray image analysis is one of the tools, which are necessary when dealing with vast amounts of biological data. In this work we propose a new method for the automated analysis of microarray images. The proposed method consists of two stages: gridding and segmentation. Initially, the microarray images are preprocessed using template matching, and block and spot finding takes place. Then, the non-expressed spots are detected and a grid is fit on the image using a Voronoi diagram. In the segmentation stage, K-means and Fuzzy C means (FCM) clustering are employed. The proposed method was evaluated using images from the Stanford Microarray Database (SMD). The results that are presented in the segmentation stage show the efficiency of our Fuzzy C means-based work compared to the two already developed K-means-based methods. The proposed method can handle images with artefacts and it is fully automated. PMID:19046850

  12. System and method for merging clusters of wireless nodes in a wireless network

    SciTech Connect

    Budampati, Ramakrishna S.; Gonia, Patrick S.; Kolavennu, Soumitri N.; Mahasenan, Arun V.

    2012-05-29

    A system includes a first cluster having multiple first wireless nodes. One first node is configured to act as a first cluster master, and other first nodes are configured to receive time synchronization information provided by the first cluster master. The system also includes a second cluster having one or more second wireless nodes. One second node is configured to act as a second cluster master, and any other second nodes configured to receive time synchronization information provided by the second cluster master. The system further includes a manager configured to merge the clusters into a combined cluster. One of the nodes is configured to act as a single cluster master for the combined cluster, and the other nodes are configured to receive time synchronization information provided by the single cluster master.

  13. Comparison of the completely renormalized equation-of-motion coupled-cluster and Quantum Monte Carlo results for the low-lying electronic states of methylene

    NASA Astrophysics Data System (ADS)

    Gour, Jeffrey R.; Piecuch, Piotr; Włoch, Marta

    2010-10-01

    The left-eigenstate completely renormalized (CR) equation-of-motion (EOM) coupled-cluster (CC) method with singles, doubles, and non-iterative triples, abbreviated as CR-EOMCC(2,3) [M. Włoch et al., Mol. Phys. 104, 2149 (2006); P. Piecuch et al., Int. J. Quantum Chem. 109, 3268 (2009)], and the companion ground-state CR-CC(2,3) methodology [P. Piecuch and M. Włoch, J. Chem. Phys. 123, 224105 (2005); P. Piecuch et al., Chem. Phys. Lett. 418, 467 (2006)] are used to determine the total electronic and adiabatic excitation energies corresponding to the ground and lowest three excited states of methylene. The emphasis is on comparing the CR-CC(2,3)/CR-EOMCC(2,3) results obtained with the large correlation-consistent basis sets of the aug-cc-pCV xZ (x = T, Q, 5) quality and the corresponding complete basis set (CBS) limits with the recently published variational and diffusion Quantum Monte Carlo (QMC) data [P. Zimmerman et al., J. Chem. Phys. 131, 124103 (2009)]. It is demonstrated that the CBS CR-CC(2,3)/CR-EOMCC(2,3) results are in very good agreement with the best QMC, i.e. diffusion MC (DMC) data, with errors in the total and adiabatic excitation energies of all calculated states on the order of a few millihartree and less than 0.1 eV, respectively, even for the challenging, strongly multi-reference C 1 A 1 state for which the basic EOMCC approach with singles and doubles completely fails. The agreement between the CBS CR-CC(2,3)/CR-EOMCC(2,3) and variational MC (VMC) results for the total energies is not as good as in the DMC case, but the excitation energies resulting from the CBS CR-CC(2,3)/CR-EOMCC(2,3) and VMC calculations agree very well.

  14. Blinking correlation in nanocrystal quantum dots probed with novel laser scanning confocal microscopy methods

    NASA Astrophysics Data System (ADS)

    Hefti, Ryan Alf

    Semiconductor quantum dots have a vast array of applications: as fluorescent labels in biological systems, as physical or chemical sensors, as components in photovoltaic technology, and in display devices. An attribute of nearly every quantum dot is its blinking, or fluorescence intermittency, which tends to be a disadvantage in most applications. Despite the fact that blinking has been a nearly universal phenomenon among all types of fluorescent constructs, it is more prevalent in quantum dots than in traditional fluorophores. Furthermore, no unanimously accepted model of quantum dot blinking yet exists. The work encompassed by this dissertation began with an in-depth study of molecular motor protein dynamics in a variety of environments using two specially developed techniques, both of which feature applicability to live cell systems. Parked-beam confocal microscopy was utilized to increase temporal resolution of molecular motor motion dynamics by an order of magnitude over other popular methods. The second technique, fast-scanning confocal microscopy (FSCM), was used for long range observation of motor proteins. While using FSCM on motor protein assays, we discovered an unusual phenomenon. Single quantum dots seemingly communicated with neighboring quantum dots, indicated by a distinct correlation in their blinking patterns. In order to explain this novel correlation phenomenon, the majority of blinking models developed thus far would suggest a dipole-dipole interaction or a Coulomb interaction between singly charged quantum dots. However, our results indicate that the interaction energy is higher than supported by current models, thereby prompting a renewed examination. We propose that the blinking correlation we observed is due to a Coulomb interaction on the order of 3-4 elementary charges per quantum dot and that multiple charging of individual quantum dots may be required to plunge them into a non-emissive state. As a result of charging, charge carriers are

  15. Quantum-trajectory Monte Carlo method for study of electron-crystal interaction in STEM.

    PubMed

    Ruan, Z; Zeng, R G; Ming, Y; Zhang, M; Da, B; Mao, S F; Ding, Z J

    2015-07-21

    In this paper, a novel quantum-trajectory Monte Carlo simulation method is developed to study electron beam interaction with a crystalline solid for application to electron microscopy and spectroscopy. The method combines the Bohmian quantum trajectory method, which treats electron elastic scattering and diffraction in a crystal, with a Monte Carlo sampling of electron inelastic scattering events along quantum trajectory paths. We study in this work the electron scattering and secondary electron generation process in crystals for a focused incident electron beam, leading to understanding of the imaging mechanism behind the atomic resolution secondary electron image that has been recently achieved in experiment with a scanning transmission electron microscope. According to this method, the Bohmian quantum trajectories have been calculated at first through a wave function obtained via a numerical solution of the time-dependent Schrödinger equation with a multislice method. The impact parameter-dependent inner-shell excitation cross section then enables the Monte Carlo sampling of ionization events produced by incident electron trajectories travelling along atom columns for excitation of high energy knock-on secondary electrons. Following cascade production, transportation and emission processes of true secondary electrons of very low energies are traced by a conventional Monte Carlo simulation method to present image signals. Comparison of the simulated image for a Si(110) crystal with the experimental image indicates that the dominant mechanism of atomic resolution of secondary electron image is the inner-shell ionization events generated by a high-energy electron beam. PMID:26082190

  16. Benchmark calculations on the nuclear quadrupole-coupling parameters for open-shell molecules using non-relativistic and scalar-relativistic coupled-cluster methods

    SciTech Connect

    Cheng, Lan

    2015-08-14

    Quantum-chemical computations of nuclear quadrupole-coupling parameters for 24 open-shell states of small molecules based on non-relativistic and spin-free exact two-component (SFX2C) relativistic equation-of-motion coupled-cluster (EOM-CC) as well as spin-orbital-based restricted open-shell Hartree-Fock coupled-cluster (ROHF-CC) methods are reported. Relativistic effects, the performance of the EOM-CC and ROHF-CC methods for treating electron correlation, as well as basis-set convergence have been carefully analyzed. Consideration of relativistic effects is necessary for accurate calculations on systems containing third-row (K-Kr) and heavier elements, as expected, and the SFX2C approach is shown to be a useful cost-effective option here. Further, it is demonstrated that the EOM-CC methods constitute flexible and accurate alternatives to the ROHF-CC methods in the calculations of nuclear quadrupole-coupling parameters for open-shell states.

  17. Method to reduce particles and defects on unprocessed wafers caused by clusterization and cross contamination from processed wafers

    NASA Astrophysics Data System (ADS)

    Sant, Sanket

    2012-10-01

    One of the leading problems in the semiconductor industry with device scaling is defects and particles. Of this the most important ones are particles that can clusterize (condensate) with exposure to atmosphere. These clusters can be formed by residual halides or halide structures on the wafer surface reacting with surface moisture which is unavoidable. Such clusters can prove detrimental to the processed wafer, but more interestingly can migrate inside the FOUP onto unetched wafers. This migration of clusters can cause micro masking and other defects when these wafers are processed. This reduces the wafer yield and is challenging to resolve as we move towards smaller nodes. In this work, different methods of eliminating cross condensation defects and avoiding cluster formation on processed wafers are discussed. UV, Ozone and heat are the primary candidates explored and the mechanism behind each method is explored and optimized. Impact of each mechanism on wafer yield, part corrosion in a reactor platform and wafer throughput has been studied.

  18. A Novel Method to Predict Genomic Islands Based on Mean Shift Clustering Algorithm.

    PubMed

    de Brito, Daniel M; Maracaja-Coutinho, Vinicius; de Farias, Savio T; Batista, Leonardo V; do Rêgo, Thaís G

    2016-01-01

    Genomic Islands (GIs) are regions of bacterial genomes that are acquired from other organisms by the phenomenon of horizontal transfer. These regions are often responsible for many important acquired adaptations of the bacteria, with great impact on their evolution and behavior. Nevertheless, these adaptations are usually associated with pathogenicity, antibiotic resistance, degradation and metabolism. Identification of such regions is of medical and industrial interest. For this reason, different approaches for genomic islands prediction have been proposed. However, none of them are capable of predicting precisely the complete repertory of GIs in a genome. The difficulties arise due to the changes in performance of different algorithms in the face of the variety of nucleotide distribution in different species. In this paper, we present a novel method to predict GIs that is built upon mean shift clustering algorithm. It does not require any information regarding the number of clusters, and the bandwidth parameter is automatically calculated based on a heuristic approach. The method was implemented in a new user-friendly tool named MSGIP--Mean Shift Genomic Island Predictor. Genomes of bacteria with GIs discussed in other papers were used to evaluate the proposed method. The application of this tool revealed the same GIs predicted by other methods and also different novel unpredicted islands. A detailed investigation of the different features related to typical GI elements inserted in these new regions confirmed its effectiveness. Stand-alone and user-friendly versions for this new methodology are available at http://msgip.integrativebioinformatics.me. PMID:26731657

  19. A Novel Method to Predict Genomic Islands Based on Mean Shift Clustering Algorithm

    PubMed Central

    de Brito, Daniel M.; Maracaja-Coutinho, Vinicius; de Farias, Savio T.; Batista, Leonardo V.; do Rêgo, Thaís G.

    2016-01-01

    Genomic Islands (GIs) are regions of bacterial genomes that are acquired from other organisms by the phenomenon of horizontal transfer. These regions are often responsible for many important acquired adaptations of the bacteria, with great impact on their evolution and behavior. Nevertheless, these adaptations are usually associated with pathogenicity, antibiotic resistance, degradation and metabolism. Identification of such regions is of medical and industrial interest. For this reason, different approaches for genomic islands prediction have been proposed. However, none of them are capable of predicting precisely the complete repertory of GIs in a genome. The difficulties arise due to the changes in performance of different algorithms in the face of the variety of nucleotide distribution in different species. In this paper, we present a novel method to predict GIs that is built upon mean shift clustering algorithm. It does not require any information regarding the number of clusters, and the bandwidth parameter is automatically calculated based on a heuristic approach. The method was implemented in a new user-friendly tool named MSGIP—Mean Shift Genomic Island Predictor. Genomes of bacteria with GIs discussed in other papers were used to evaluate the proposed method. The application of this tool revealed the same GIs predicted by other methods and also different novel unpredicted islands. A detailed investigation of the different features related to typical GI elements inserted in these new regions confirmed its effectiveness. Stand-alone and user-friendly versions for this new methodology are available at http://msgip.integrativebioinformatics.me. PMID:26731657

  20. A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials

    NASA Astrophysics Data System (ADS)

    Wälz, Gero; Usvyat, Denis; Korona, Tatiana; Schütz, Martin

    2016-02-01

    We present a hierarchy of local coupled cluster (CC) linear response (LR) methods to calculate ionization potentials (IPs), i.e., excited states with one electron annihilated relative to a ground state reference. The time-dependent perturbation operator V(t), as well as the operators related to the first-order (with respect to V(t)) amplitudes and multipliers, thus are not number conserving and have half-integer particle rank m. Apart from calculating IPs of neutral molecules, the method offers also the possibility to study ground and excited states of neutral radicals as ionized states of closed-shell anions. It turns out that for comparable accuracy IPs require a higher-order treatment than excitation energies; an IP-CC LR method corresponding to CC2 LR or the algebraic diagrammatic construction scheme through second order performs rather poorly. We therefore systematically extended the order with respect to the fluctuation potential of the IP-CC2 LR Jacobian up to IP-CCSD LR, keeping the excitation space of the first-order (with respect to V(t)) cluster operator restricted to the m = /1 2 ⊕ /3 2 subspace and the accuracy of the zero-order (ground-state) amplitudes at the level of CC2 or MP2. For the more expensive diagrams beyond the IP-CC2 LR Jacobian, we employ local approximations. The implemented methods are capable of treating large molecular systems with hundred atoms or more.