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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, Richard Kent

    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

    2017-05-09

    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. 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.

  5. Recent developments in quantum Monte Carlo methods for electronic structure of atomic clusters

    NASA Astrophysics Data System (ADS)

    Mitas, Lubos

    2004-03-01

    Recent developments of quantum Monte Carlo (QMC) for electronic structure calculations of clusters, other nanomaterials and quantum systems will be reviewed. QMC methodology is based on a combination of analytical insights about properties of exact wavefunctions, explicit treatment of electron-electron correlation and robustness of computational stochastic techniques. In the course of QMC development for calculations of real materials, small and medium size clusters proved to be invaluable systems both for testing and for revealing unique insights into electron correlation effects in nanostructured materials. The method shows remarkable accuracy which will be demonstrated on calculations of magnetic states of transition metal atoms encapsulated in silicon cluster cages, optical excitations in quantum nanodots and molecules and on studies of reactions in biomolecular metallic centers. Indeed, in some cases QMC turned out to be the only feasible method to provide the necessary accuracy. I will also discuss current QMC developments in using correlated sampling techniques for efficient evaluation of energy differences, efforts to reach beyond the fixed-node approximation and on incorporating QMC methods into multi-scale simulation approaches. In collaboration with P. Sen, L.K. Wagner, Z.M. Helms, M. Bajdich, G. Drobny, and J.C. Grossman. Supported by NSF, ONR and DARPA.

  6. 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.

  7. A light-front coupled-cluster method for the nonperturbative solution of quantum field theories

    NASA Astrophysics Data System (ADS)

    Chabysheva, Sophia S.; Hiller, John R.

    2012-05-01

    We propose a new method for the nonperturbative solution of quantum field theories and illustrate its use in the context of a light-front analog to the Greenberg-Schweber model. The method is based on light-front quantization and uses the exponential-operator technique of the many-body coupled-cluster method. The formulation produces an effective Hamiltonian eigenvalue problem in the valence Fock sector of the system of interest, combined with nonlinear integral equations to be solved for the functions that define the effective Hamiltonian. The method avoids the Fock-space truncations usually used in nonperturbative light-front Hamiltonian methods and, therefore, does not suffer from the spectator dependence, Fock-sector dependence, and uncanceled divergences caused by such truncations.

  8. 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.

  9. Quantum cluster algebras and quantum nilpotent algebras.

    PubMed

    Goodearl, Kenneth R; Yakimov, Milen T

    2014-07-08

    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.

  10. 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

  11. Quantum chemical treatments of metal clusters.

    PubMed

    Weigend, Florian; Ahlrichs, Reinhart

    2010-03-28

    This work focuses on finding and rationalizing the building principles of clusters with approximately 300 atoms of different types of metals: main group elements (Al, Sn), alkaline earth metals (Mg), transition metals (Pd) and clusters consisting of two different elements (Ir and Pt). Two tools are inevitable for this purpose: (i) quantum chemical methods that are able to treat a given cluster with both sufficient accuracy and efficiency and (ii) algorithms that are able to systematically scan the (3n-6)-dimensional potential surface of an n-atomic cluster for promising isomers. Currently, the only quantum chemical method that can be applied to metal clusters is density functional theory (DFT). Other methods either do not account for the multi-reference character of metal clusters or are too expensive and thus can be applied only to clusters of very few atoms, which usually is not sufficient for studying the building principles. The accuracy of DFT is not known a priori, but extrapolations to bulk values from calculated series of data show satisfying agreement with experimental data. For scans of the potential surface, simulated annealing techniques or genetic algorithms were used for the smaller clusters (approx. 20-30 atoms), and for the larger clusters considerations were restricted to selected packings and shapes. For the mixed-metallic clusters, perturbation theory turned out to be efficient and successful for finding the most promising distributions of the two atom types at the different sites.

  12. Cluster State Quantum Computation

    DTIC Science & Technology

    2014-02-01

    means of a novel three dimensional architecture that utilizes spatial multiplexing . We have studied the CNOT gate, as an archetypical quantum linear...spontaneous parametric down conversion (SPDC). This is a process where laser pump photons are converted into ‘signal’ and ‘idler’ entangled pairs in...level or the number of photons that can be entangled in given applications. Photon yield is related to laser power, which cannot be increased beyond

  13. Cluster State Quantum Computing

    DTIC Science & Technology

    2012-12-01

    against the main Approved for Public Release; Distribution Unlimited. 3 error source of photon loss was discussed. With non-unit efficiencies ηS and...entangled photons that greatly increase process efficiency , without increasing laser power, in a regime where high detection quantum efficiency is...their joint spectral function (Figure 5b). Removing this requirement typically increases the useable count rate and overall efficiency

  14. 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.

  15. Classical and quantum physics of hydrogen clusters.

    PubMed

    Mezzacapo, Fabio; Boninsegni, Massimo

    2009-04-22

    We present results of a comprehensive theoretical investigation of the low temperature (T) properties of clusters of para-hydrogen (p-H(2)), both pristine as well as doped with isotopic impurities (i.e., ortho-deuterium, o-D(2)). We study clusters comprising up to N = 40 molecules, by means of quantum simulations based on the continuous-space Worm algorithm. Pristine p-H(2) clusters are liquid-like and superfluid in the [Formula: see text] limit. The superfluid signal is uniform throughout these clusters; it is underlain by long cycles of permutation of molecules. Clusters with more than 22 molecules display solid-like, essentially classical behavior at temperatures down to T∼1 K; some of them are seen to turn liquid-like at sufficiently low T (quantum melting).

  16. Quantum Q systems: from cluster algebras to quantum current algebras

    NASA Astrophysics Data System (ADS)

    Di Francesco, Philippe; Kedem, Rinat

    2017-02-01

    This paper gives a new algebraic interpretation for the algebra generated by the quantum cluster variables of the A_r quantum Q-system (Di Francesco and Kedem in Int Math Res Not IMRN 10:2593-2642, 2014). We show that the algebra can be described as a quotient of the localization of the quantum algebra U_{√{q}}({n}[u,u^{-1}])subset U_{√{q}}(widehat{{sl}}_2), in the Drinfeld presentation. The generating current is made up of a subset of the cluster variables which satisfy the Q-system, which we call fundamental. The other cluster variables are given by a quantum determinant-type formula, and are polynomials in the fundamental generators. The conserved quantities of the discrete evolution (Di Francesco and Kedem in Adv Math 228(1):97-152, 2011) described by quantum Q-system generate the Cartan currents at level 0, in a non-standard polarization. The rest of the quantum affine algebra is also described in terms of cluster variables.

  17. 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.

  18. Quantum computing with spin cluster qubits.

    PubMed

    Meier, Florian; Levy, Jeremy; Loss, Daniel

    2003-01-31

    We study the low energy states of finite spin chains with isotropic (Heisenberg) and anisotropic (XY and Ising-like) antiferromagnetic exchange interaction with uniform and nonuniform coupling constants. We show that for an odd number of sites a spin cluster qubit can be defined in terms of the ground state doublet. This qubit is remarkably insensitive to the placement and coupling anisotropy of spins within the cluster. One- and two-qubit quantum gates can be generated by magnetic fields and intercluster exchange, and leakage during quantum gate operation is small. Spin cluster qubits inherit the long decoherence times and short gate operation times of single spins. Control of single spins is hence not necessary for the realization of universal quantum gates.

  19. Adiabatic cluster-state quantum computing

    SciTech Connect

    Bacon, Dave; Flammia, Steven T.

    2010-09-15

    Models of quantum computation (QC) are important because they change the physical requirements for achieving universal QC. For example, one-way QC requires the preparation of an entangled ''cluster'' state, followed by adaptive measurement on this state, a set of requirements which is different from the standard quantum-circuit model. Here we introduce a model based on one-way QC but without measurements (except for the final readout), instead using adiabatic deformation of a Hamiltonian whose initial ground state is the cluster state. Our results could help increase the feasibility of adiabatic schemes by using tools from one-way QC.

  20. Vacancy clusters in graphane as quantum dots.

    PubMed

    Singh, Abhishek K; Penev, Evgeni S; Yakobson, Boris I

    2010-06-22

    Complementary electronic properties and a tendency to form sharp graphene-graphane interfaces open tantalizing possibilities for two-dimensional nanoelectronics. First-principles density functional and tight-binding calculations show that graphane can serve as natural host for graphene quantum dots, clusters of vacancies in the hydrogen sublattice. Their size n, shape, and stability are governed by the aromaticity and interfaces, resulting in formation energies approximately 1/ radicaln eV/atom and preference to hexagonal clusters congruent with lattice hexagons (i.e., with armchair edge). Clusters exhibit large gaps approximately 15/ radicaln eV with size dependence typical for confined Dirac fermions.

  1. Quantum Dynamics of Helium Clusters

    DTIC Science & Technology

    1993-03-01

    helium clusters [10-12]. (10) DMC starts with the time - dependent Schr ~ dinger equation in imaginary time and has been employed most- The approximate...bound. (For example, the binding values may be computed by the Metropolis approach . energy of He 3 is five times greater than that of 1l1lie I We first...or four times for computational effort. If this is also the case with the the larger clusters) its original size. If the maximum en- DMC approach

  2. Stochastic averaging of the time-evolution operator for quantum systems driven by Ornstein-Uhlenbeck colored noise: A nonperturbative cluster cumulant method

    NASA Astrophysics Data System (ADS)

    Guha, S.; Sanyal, G.; Mandal, S. H.; Mukherjee, D.

    1993-04-01

    We have developed in this paper a nonperturbative cluster-expansion strategy for generating the stochastically averaged time-evolution operator for quantum systems driven by Ornstein-Uhlenbeck (OU) colored noise. The method induces a boson mapping of the (real or complex) stochastic variable f, and interprets the stochastic average of a pair of variables f at two different times as the expectation value of the time-ordered product of the associated bosons with respect to the boson vacuum ||0B>. The stochastic evolution is thus mapped onto a deterministic evolution in an expanded Fock space. The evolution of the system from the groups of state of interest is monitored using our recently developed nonperturbative time-dependent multireference coupled-cluster (TDMRCC) method. In this, the evolution operator U is written in a factorized form UexUM, where UM evolves in the space of the starting functions (model space) and Uex brings in the virtual functions. Uex and UM are both written as normal ordered exponentials involving cluster operators. In the present context, the TDMRCC method translates into one for generating the evolution operator UB for the Hamiltonian containing the additional boson variables, and the stochastic averaging of UB is realized as the expectation value <0B||UB||0B>. We call the TDMRCC method involving the expanded Fock space a cluster cumulant method. We have analyzed the relation of the cluster cumulant approach with the Fox-Kubo operator cumulant expansion and the method of marginal averages involving the Fokker-Planck operator of the OU process. It has been shown that an order by order expansion of our equations in the power of stochastic coupling generates the perturbative cumulant results of Fox and Kubo. It is also demonstrated that the traditional Fokker-Planck method of marginal averages uses a Kubo-Schrödinger operator which is related to our boson mapped Hamiltonian by a transformation which converts the Fokker-Planck operator Γ to

  3. 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.

  4. 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.

  5. Photodissociation of Cl 2 in helium clusters: an application of hybrid method of quantum wavepacket dynamics and path integral centroid molecular dynamics

    NASA Astrophysics Data System (ADS)

    Takayanagi, Toshiyuki; Shiga, Motoyuki

    2003-04-01

    The photodissociation dynamics of Cl 2 embedded in helium clusters is studied by numerical simulation with an emphasis on the effect of quantum character of helium motions. The simulation is based on the hybrid model in which Cl-Cl internuclear dynamics is treated in a wavepacket technique, while the helium motions are described by a path integral centroid molecular dynamics approach. It is found that the cage effect largely decreases when the helium motion is treated quantum mechanically. The mechanism is affected not only by the zero-point vibration in the helium solvation structure, but also by the quantum dynamics of helium.

  6. 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.

  7. Controlled quantum dialogue using cluster states

    NASA Astrophysics Data System (ADS)

    Kao, Shih-Hung; Hwang, Tzonelih

    2017-05-01

    This paper presents a new controlled quantum dialogue (CQD) protocol based on the cluster entangled states. The security analyses indicate that the proposed scheme is secure under not only various well-known attacks but also the collusive attack, where the participants may collude to communicate without the controller's permission. Compared to a previous CQD scheme, which is also robust against the conspiracy attack, the proposed protocol is more efficient in both the qubit efficiency and the hardware requirement.

  8. 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.

  9. 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.

  10. Quantum-mechanical investigation of large water clusters

    SciTech Connect

    Kirschner, K.N.; Shields, G.C.

    1994-12-31

    The PM3 quantum-mechanical method has been used to study large water clusters ranging from 8 to 42 water molecules. These large clusters are built from smaller building blocks. The building blocks include cyclic tetramers, pentamers, octamers, and a pentagonal dodecahedron cage. The correlations between the strain energy resulting from bending of the hydrogen bonds formed by different cluster motifs and the number of waters involved in the cluster are discussed. The PM3 results are compared with TIP4P potential and ab initio results. The number of net hydrogen bonds per water increases with the cluster size. This places a limit on the size of clusters that would fit the Benson model of liquid water. Many of the 20-mer clusters fit the Benson model well. Calculations of the ion cluster (H{sub 2}O){sub 40}(H{sub 3}O{sup +}){sub 2} reveal that the m/e ratio obtainable by mass spectrometry experiments can uniquely indicate the conformation of the 20 water pentagonal dodecahedron cage present in the larger clusters.

  11. 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.

  12. Semi-supervised clustering methods

    PubMed Central

    Bair, Eric

    2013-01-01

    Cluster analysis methods seek to partition a data set into homogeneous subgroups. It is useful in a wide variety of applications, including document processing and modern genetics. Conventional clustering methods are unsupervised, meaning that there is no outcome variable nor is anything known about the relationship between the observations in the data set. In many situations, however, information about the clusters is available in addition to the values of the features. For example, the cluster labels of some observations may be known, or certain observations may be known to belong to the same cluster. In other cases, one may wish to identify clusters that are associated with a particular outcome variable. This review describes several clustering algorithms (known as “semi-supervised clustering” methods) that can be applied in these situations. The majority of these methods are modifications of the popular k-means clustering method, and several of them will be described in detail. A brief description of some other semi-supervised clustering algorithms is also provided. PMID:24729830

  13. Quantum picturalism for topological cluster-state computing

    NASA Astrophysics Data System (ADS)

    Horsman, Clare

    2011-09-01

    Topological quantum computing (QC) is a way of allowing precise quantum computations to run on noisy and imperfect hardware. One implementation uses surface codes created by forming defects in a highly-entangled cluster state. Such a method of computing is a leading candidate for large-scale QC. However, there has been a lack of sufficiently powerful high-level languages to describe computing in this form without resorting to single-qubit operations, which quickly become prohibitively complex as the system size increases. In this paper, we apply the category-theoretic work of Abramsky and Coecke to the topological cluster-state model of QC to give a high-level graphical language that enables direct translation between quantum processes and physical patterns of measurement in a computer—a 'compiler language'. We give the equivalence between the graphical and topological information flows, and show the applicable rewrite algebra for this computing model. We show that this gives us a native graphical language for the design and analysis of topological quantum algorithms, and finish by discussing the possibilities for automating this process on a large scale.

  14. Greedy bases in rank 2 quantum cluster algebras

    PubMed Central

    Lee, Kyungyong; Li, Li; Rupel, Dylan; Zelevinsky, Andrei

    2014-01-01

    We identify a quantum lift of the greedy basis for rank 2 coefficient-free cluster algebras. Our main result is that our construction does not depend on the choice of initial cluster, that it builds all cluster monomials, and that it produces bar-invariant elements. We also present several conjectures related to this quantum greedy basis and the triangular basis of Berenstein and Zelevinsky. PMID:24982182

  15. Structural transformations and melting in neon clusters: quantum versus classical mechanics.

    PubMed

    Frantsuzov, Pavel A; Meluzzi, Dario; Mandelshtam, Vladimir A

    2006-03-24

    The extraordinary complexity of Lennard-Jones (LJ) clusters, which exhibit numerous structures and "phases" when their size or temperature is varied, presents a great challenge for accurate numerical simulations, even without accounting for quantum effects. To study the latter, we utilize the variational Gaussian wave packet method in conjunction with the exchange Monte Carlo sampling technique. We show that the quantum nature of neon clusters has a substantial effect on their size-temperature "phase diagrams," particularly the critical parameters of certain structural transformations. We also give a numerical confirmation that none of the nonicosahedral structures observed for some classical LJ clusters are favorable in the quantum case.

  16. Noise thresholds for optical cluster-state quantum computation

    SciTech Connect

    Dawson, Christopher M.; Nielsen, Michael A.; Haselgrove, Henry L.

    2006-05-15

    In this paper we do a detailed numerical investigation of the fault-tolerant threshold for optical cluster-state quantum computation. Our noise model allows both photon loss and depolarizing noise, as a general proxy for all types of local noise other than photon loss noise. We obtain a threshold region of allowed pairs of values for the two types of noise. Roughly speaking, our results show that scalable optical quantum computing is possible in the combined presence of both noise types, provided that the loss probability is less than 3x10{sup -3} and the depolarization probability is less than 10{sup -4}. Our fault-tolerant protocol involves a number of innovations, including a method for syndrome extraction known as telecorrection, whereby repeated syndrome measurements are guaranteed to agree. This paper is an extended version of Dawson et al. [Phys. Rev. Lett. 96, 020501 (2006)].

  17. Noise thresholds for optical cluster-state quantum computation

    NASA Astrophysics Data System (ADS)

    Dawson, Christopher M.; Haselgrove, Henry L.; Nielsen, Michael A.

    2006-05-01

    In this paper we do a detailed numerical investigation of the fault-tolerant threshold for optical cluster-state quantum computation. Our noise model allows both photon loss and depolarizing noise, as a general proxy for all types of local noise other than photon loss noise. We obtain a threshold region of allowed pairs of values for the two types of noise. Roughly speaking, our results show that scalable optical quantum computing is possible in the combined presence of both noise types, provided that the loss probability is less than 3×10-3 and the depolarization probability is less than 10-4 . Our fault-tolerant protocol involves a number of innovations, including a method for syndrome extraction known as telecorrection, whereby repeated syndrome measurements are guaranteed to agree. This paper is an extended version of Dawson [Phys. Rev. Lett. 96, 020501 (2006)].

  18. Splitting Methods for Convex Clustering

    PubMed Central

    Chi, Eric C.; Lange, Kenneth

    2016-01-01

    Clustering is a fundamental problem in many scientific applications. Standard methods such as k-means, Gaussian mixture models, and hierarchical clustering, however, are beset by local minima, which are sometimes drastically suboptimal. Recently introduced convex relaxations of k-means and hierarchical clustering shrink cluster centroids toward one another and ensure a unique global minimizer. In this work we present two splitting methods for solving the convex clustering problem. The first is an instance of the alternating direction method of multipliers (ADMM); the second is an instance of the alternating minimization algorithm (AMA). In contrast to previously considered algorithms, our ADMM and AMA formulations provide simple and unified frameworks for solving the convex clustering problem under the previously studied norms and open the door to potentially novel norms. We demonstrate the performance of our algorithm on both simulated and real data examples. While the differences between the two algorithms appear to be minor on the surface, complexity analysis and numerical experiments show AMA to be significantly more efficient. This article has supplemental materials available online. PMID:27087770

  19. Blind Quantum Signature with Controlled Four-Particle Cluster States

    NASA Astrophysics Data System (ADS)

    Li, Wei; Shi, Jinjing; Shi, Ronghua; Guo, Ying

    2017-08-01

    A novel blind quantum signature scheme based on cluster states is introduced. Cluster states are a type of multi-qubit entangled states and it is more immune to decoherence than other entangled states. The controlled four-particle cluster states are created by acting controlled-Z gate on particles of four-particle cluster states. The presented scheme utilizes the above entangled states and simplifies the measurement basis to generate and verify the signature. Security analysis demonstrates that the scheme is unconditional secure. It can be employed to E-commerce systems in quantum scenario.

  20. Geometric methods in quantum computation

    NASA Astrophysics Data System (ADS)

    Zhang, Jun

    Recent advances in the physical sciences and engineering have created great hopes for new computational paradigms and substrates. One such new approach is the quantum computer, which holds the promise of enhanced computational power. Analogous to the way a classical computer is built from electrical circuits containing wires and logic gates, a quantum computer is built from quantum circuits containing quantum wires and elementary quantum gates to transport and manipulate quantum information. Therefore, design of quantum gates and quantum circuits is a prerequisite for any real application of quantum computation. In this dissertation we apply geometric control methods from differential geometry and Lie group representation theory to analyze the properties of quantum gates and to design optimal quantum circuits. Using the Cartan decomposition and the Weyl group, we show that the geometric structure of nonlocal two-qubit gates is a 3-Torus. After further reducing the symmetry, the geometric representation of nonlocal gates is seen to be conveniently visualized as a tetrahedron. Each point in this tetrahedron except on the base corresponds to a different equivalent class of nonlocal gates. This geometric representation is one of the cornerstones for the discussion on quantum computation in this dissertation. We investigate the properties of those two-qubit operations that can generate maximal entanglement. It is an astonishing finding that if we randomly choose a two-qubit operation, the probability that we obtain a perfect entangler is exactly one half. We prove that given a two-body interaction Hamiltonian, it is always possible to explicitly construct a quantum circuit for exact simulation of any arbitrary nonlocal two-qubit gate by turning on the two-body interaction for at most three times, together with at most four local gates. We also provide an analytic approach to construct a universal quantum circuit from any entangling gate supplemented with local gates

  1. First-principles quantum transport in S3 clusters

    NASA Astrophysics Data System (ADS)

    Yu, Jing-Xin; Liu, Xiu-Ying; Zhang, Li-Ying; Cheng, Yan; Chen, Xiang-Rong

    2015-09-01

    The quantum transport in S3 clusters sandwiched between Au electrodes was investigated using density functional theory and nonequilibrium Green's function method. Five different configurations were considered, and the equilibrium conductance and the projected density of states were obtained at optimal positions. Results revealed local minima for two strain chains connected to the pyramidal electrodes at the top site and a triangular S3 open chain linked to the pyramidal electrodes at the top hollow site. The relationship between conductance and external bias voltage was also calculated. Transmission of straight chains was determined by resonance and strongly affected by the bias voltage. Transport of top-hollow configuration was dominated by several closely spaced and broad molecular orbitals; hence, the transmission coefficient was almost flat around the gold Fermi level. The calculations proved that the coupling morphologies of S3 clusters connected with the electrodes significantly affected the electrical transport properties of nanoscale junctions.

  2. Geometric Construction of Quantum Hall Clustering Hamiltonians

    NASA Astrophysics Data System (ADS)

    Lee, Ching Hua; Papić, Zlatko; Thomale, Ronny

    2015-10-01

    Many fractional quantum Hall wave functions are known to be unique highest-density zero modes of certain "pseudopotential" Hamiltonians. While a systematic method to construct such parent Hamiltonians has been available for the infinite plane and sphere geometries, the generalization to manifolds where relative angular momentum is not an exact quantum number, i.e., the cylinder or torus, remains an open problem. This is particularly true for non-Abelian states, such as the Read-Rezayi series (in particular, the Moore-Read and Read-Rezayi Z3 states) and more exotic nonunitary (Haldane-Rezayi and Gaffnian) or irrational (Haffnian) states, whose parent Hamiltonians involve complicated many-body interactions. Here, we develop a universal geometric approach for constructing pseudopotential Hamiltonians that is applicable to all geometries. Our method straightforwardly generalizes to the multicomponent SU (n ) cases with a combination of spin or pseudospin (layer, subband, or valley) degrees of freedom. We demonstrate the utility of our approach through several examples, some of which involve non-Abelian multicomponent states whose parent Hamiltonians were previously unknown, and we verify the results by numerically computing their entanglement properties.

  3. Geometric construction of quantum hall clustering Hamiltonians

    DOE PAGES

    Lee, Ching Hua; Papić, Zlatko; Thomale, Ronny

    2015-10-08

    In this study, many fractional quantum Hall wave functions are known to be unique highest-density zero modes of certain “pseudopotential” Hamiltonians. While a systematic method to construct such parent Hamiltonians has been available for the infinite plane and sphere geometries, the generalization to manifolds where relative angular momentum is not an exact quantum number, i.e., the cylinder or torus, remains an open problem. This is particularly true for non-Abelian states, such as the Read-Rezayi series (in particular, the Moore-Read and Read-Rezayi Z3 states) and more exotic nonunitary (Haldane-Rezayi and Gaffnian) or irrational (Haffnian) states, whose parent Hamiltonians involve complicated many-bodymore » interactions. Here, we develop a universal geometric approach for constructing pseudopotential Hamiltonians that is applicable to all geometries. Our method straightforwardly generalizes to the multicomponent SU(n) cases with a combination of spin or pseudospin (layer, subband, or valley) degrees of freedom. We demonstrate the utility of our approach through several examples, some of which involve non-Abelian multicomponent states whose parent Hamiltonians were previously unknown, and we verify the results by numerically computing their entanglement properties.« less

  4. Fast quantum methods for optimization

    NASA Astrophysics Data System (ADS)

    Boixo, S.; Ortiz, G.; Somma, R.

    2015-02-01

    Discrete combinatorial optimization consists in finding the optimal configuration that minimizes a given discrete objective function. An interpretation of such a function as the energy of a classical system allows us to reduce the optimization problem into the preparation of a low-temperature thermal state of the system. Motivated by the quantum annealing method, we present three strategies to prepare the low-temperature state that exploit quantum mechanics in remarkable ways. We focus on implementations without uncontrolled errors induced by the environment. This allows us to rigorously prove a quantum advantage. The first strategy uses a classical-to-quantum mapping, where the equilibrium properties of a classical system in d spatial dimensions can be determined from the ground state properties of a quantum system also in d spatial dimensions. We show how such a ground state can be prepared by means of quantum annealing, including quantum adiabatic evolutions. This mapping also allows us to unveil some fundamental relations between simulated and quantum annealing. The second strategy builds upon the first one and introduces a technique called spectral gap amplification to reduce the time required to prepare the same quantum state adiabatically. If implemented on a quantum device that exploits quantum coherence, this strategy leads to a quadratic improvement in complexity over the well-known bound of the classical simulated annealing method. The third strategy is not purely adiabatic; instead, it exploits diabatic processes between the low-energy states of the corresponding quantum system. For some problems it results in an exponential speedup (in the oracle model) over the best classical algorithms.

  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.

  6. Quantum-dot cluster-state computing with encoded qubits

    SciTech Connect

    Weinstein, Yaakov S.; Hellberg, C. Stephen; Levy, Jeremy

    2005-08-15

    A class of architectures is advanced for cluster-state quantum computation using quantum dots. These architectures include using single and multiple dots as logical qubits. Special attention is given to supercoherent qubits introduced by Bacon et al. [Phys. Rev. Lett. 87, 247902 (2001)] for which we discuss the effects of various errors and present a means of error protection.

  7. Atomically precise cluster catalysis towards quantum controlled catalysts

    PubMed Central

    Watanabe, Yoshihide

    2014-01-01

    Catalysis of atomically precise clusters supported on a substrate is reviewed in relation to the type of reactions. The catalytic activity of supported clusters has generally been discussed in terms of electronic structure. Several lines of evidence have indicated that the electronic structure of clusters and the geometry of clusters on a support, including the accompanying cluster-support interaction, are strongly correlated with catalytic activity. The electronic states of small clusters would be easily affected by cluster–support interactions. Several studies have suggested that it is possible to tune the electronic structure through atomic control of the cluster size. It is promising to tune not only the number of cluster atoms, but also the hybridization between the electronic states of the adsorbed reactant molecules and clusters in order to realize a quantum-controlled catalyst. PMID:27877723

  8. Quantum AdaBoost algorithm via cluster state

    NASA Astrophysics Data System (ADS)

    Li, Yuan

    2017-03-01

    The principle and theory of quantum computation are investigated by researchers for many years, and further applied to improve the efficiency of classical machine learning algorithms. Based on physical mechanism, a quantum version of AdaBoost (Adaptive Boosting) training algorithm is proposed in this paper, of which purpose is to construct a strong classifier. In the proposed scheme with cluster state in quantum mechanism is to realize the weak learning algorithm, and then update the corresponding weight of examples. As a result, a final classifier can be obtained by combining efficiently weak hypothesis based on measuring cluster state to reweight the distribution of examples.

  9. Theoretically extensible quantum digital signature with starlike cluster states

    NASA Astrophysics Data System (ADS)

    Yang, Yu-Guang; Liu, Zhi-Chao; Li, Jian; Chen, Xiu-Bo; Zuo, Hui-Juan; Zhou, Yi-Hua; Shi, Wei-Min

    2017-01-01

    Chen et al. (Phys Rev A 73:012303, 2006) constructed this "starlike cluster" state, which involves one qubit located at the center and n neighboring two-qubit arms. This genuine entangled state has been used for the construction of 2D and 3D cluster states, topological one-way computation, and dynamical quantum secret sharing. In this paper, we investigate the usefulness of this starlike cluster state and propose a theoretically extensible quantum digital signature scheme. The proposed scheme can be theoretically generalized to more than three participants. Moreover, it retains the merits of no requirements such as authenticated quantum channels and long-term quantum memory. We also give a security proof for the proposed scheme against repudiation and forgery.

  10. Photonic implementation for the topological cluster-state quantum computer

    NASA Astrophysics Data System (ADS)

    Herrera-Martí, David A.; Fowler, Austin G.; Jennings, David; Rudolph, Terry

    2010-09-01

    An implementation of the topological cluster-state quantum computer is suggested, in which the basic elements are linear optics, measurements, and a two-dimensional array of quantum dots. This overcomes the need for nonlinear devices to create a lattice of entangled photons. Whereas the thresholds found for computational errors are quite satisfactory (above 10-3), the estimates of the minimum efficiencies needed for the detectors and quantum dots are beyond current technology’s reach. This is because we rely heavily on probabilistic entangling gates, which introduces loss into the scheme irrespective of detector and quantum-dot efficiencies.

  11. 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

  12. 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

    2014-01-05

    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.

  13. Deterministic photonic cluster state generation from quantum dot molecules

    NASA Astrophysics Data System (ADS)

    Economou, Sophia; Gimeno-Segovia, Mercedes; Rudolph, Terry

    2014-03-01

    Currently, the most promising approach for photon-based quantum information processing is measurement-based, or one-way, quantum computing. In this scheme, a large entangled state of photons is prepared upfront and the computation is implemented with single-qubit measurements alone. Available approaches to generating the cluster state are probabilistic, which makes scalability challenging. We propose to generate the cluster state using a quantum dot molecule with one electron spin per quantum dot. The two spins are coupled by exchange interaction and are periodically pulsed to produce photons. We show that the entanglement created by free evolution between the spins is transferred to the emitted photons, and thus a 2D photonic ladder can be created. Our scheme only utilizes single-spin gates and measurement, and is thus fully consistent with available technology.

  14. Architectural design for a topological cluster state quantum computer

    NASA Astrophysics Data System (ADS)

    Devitt, Simon J.; Fowler, Austin G.; Stephens, Ashley M.; Greentree, Andrew D.; Hollenberg, Lloyd C. L.; Munro, William J.; Nemoto, Kae

    2009-08-01

    The development of a large scale quantum computer is a highly sought after goal of fundamental research and consequently a highly non-trivial problem. Scalability in quantum information processing is not just a problem of qubit manufacturing and control but it crucially depends on the ability to adapt advanced techniques in quantum information theory, such as error correction, to the experimental restrictions of assembling qubit arrays into the millions. In this paper, we introduce a feasible architectural design for large scale quantum computation in optical systems. We combine the recent developments in topological cluster state computation with the photonic module, a simple chip-based device that can be used as a fundamental building block for a large-scale computer. The integration of the topological cluster model with this comparatively simple operational element addresses many significant issues in scalable computing and leads to a promising modular architecture with complete integration of active error correction, exhibiting high fault-tolerant thresholds.

  15. 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.

  16. Quantum partition functions from classical distributions: Application to rare-gas clusters

    NASA Astrophysics Data System (ADS)

    Calvo, F.; Doye, J. P. K.; Wales, D. J.

    2001-05-01

    We investigate the thermodynamic behavior of quantum many-body systems using several methods based on classical calculations. These approaches are compared for the melting of Lennard-Jones (LJ) clusters, where path-integral Monte Carlo (PIMC) results are also available. First, we examine two quasiclassical approaches where the classical potential is replaced by effective potentials accounting for quantum corrections of low order in ℏ. Of the Wigner-Kirkwood and Feynman-Hibbs effective potentials, only the latter is found to be in quantitative agreement with quantum simulations. However, both potentials fail to describe even qualitatively the low-temperature regime, where quantum effects are strong. Our second approach is based on the harmonic superposition approximation, but with explicit quantum oscillators. In its basic form, this approach is in good qualitative agreement with PIMC results, and becomes more accurate at low temperatures. By including anharmonic corrections in the form of temperature-dependent frequency shifts, the agreement between the quantum superposition and the PIMC results becomes quantitative for the caloric curve of neon clusters. The superposition method is then applied to larger clusters to study the influence of quantum delocalization on the melting and premelting of LJ19, LJ31, LJ38, and LJ55. The quantum character strongly affects the thermodynamics via changes in the ground state structure due to increasing zero-point energies. Finally, we focus on the lowest temperature range, and we estimate the Debye temperatures of argon clusters and their size variation. A strong sensitivity to the cluster structure is found, especially when many surface atoms reorganize as in the anti-Mackay/Mackay transition. In the large size regime, the Debye temperature smoothly rises to its bulk limit, but still depends slightly on the growth sequence considered.

  17. Cluster-like coordinates in supersymmetric quantum field theory.

    PubMed

    Neitzke, Andrew

    2014-07-08

    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.

  18. 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

  19. Quantum Estimation Methods for Quantum Illumination

    NASA Astrophysics Data System (ADS)

    Sanz, M.; Las Heras, U.; García-Ripoll, J. J.; Solano, E.; Di Candia, R.

    2017-02-01

    Quantum illumination consists in shining quantum light on a target region immersed in a bright thermal bath with the aim of detecting the presence of a possible low-reflective object. If the signal is entangled with the receiver, then a suitable choice of the measurement offers a gain with respect to the optimal classical protocol employing coherent states. Here, we tackle this detection problem by using quantum estimation techniques to measure the reflectivity parameter of the object, showing an enhancement in the signal-to-noise ratio up to 3 dB with respect to the classical case when implementing only local measurements. Our approach employs the quantum Fisher information to provide an upper bound for the error probability, supplies the concrete estimator saturating the bound, and extends the quantum illumination protocol to non-Gaussian states. As an example, we show how Schrödinger's cat states may be used for quantum illumination.

  20. Quantum Estimation Methods for Quantum Illumination.

    PubMed

    Sanz, M; Las Heras, U; García-Ripoll, J J; Solano, E; Di Candia, R

    2017-02-17

    Quantum illumination consists in shining quantum light on a target region immersed in a bright thermal bath with the aim of detecting the presence of a possible low-reflective object. If the signal is entangled with the receiver, then a suitable choice of the measurement offers a gain with respect to the optimal classical protocol employing coherent states. Here, we tackle this detection problem by using quantum estimation techniques to measure the reflectivity parameter of the object, showing an enhancement in the signal-to-noise ratio up to 3 dB with respect to the classical case when implementing only local measurements. Our approach employs the quantum Fisher information to provide an upper bound for the error probability, supplies the concrete estimator saturating the bound, and extends the quantum illumination protocol to non-Gaussian states. As an example, we show how Schrödinger's cat states may be used for quantum illumination.

  1. Generalized cluster decomposition principle illustrated in waveguide quantum electrodynamics

    NASA Astrophysics Data System (ADS)

    Xu, Shanshan; Fan, Shanhui

    2017-06-01

    We show that the form of the cluster decomposition principle, commonly used in quantum field theory, needs to be significantly generalized. As an illustration, we consider the general structure of two-photon S matrix for a waveguide coupled to a local quantum system that supports multiple ground states. The presence of the multiple ground states results in a noncommutative aspect of the system with respect to the exchange of the orders of photons. Consequently, the two-photon S matrix significantly differs from the standard form in quantum field theory.

  2. 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.

  3. 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.

  4. Quantum simulations of the hydrogen molecule on ammonia clusters.

    PubMed

    Mella, Massimo; Curotto, E

    2013-09-28

    Mixed ammonia-hydrogen molecule clusters [H2-(NH3)n] have been studied with the aim of exploring the quantitative importance of the H2 quantum motion in defining their structure and energetics. Minimum energy structures have been obtained employing genetic algorithm-based optimization methods in conjunction with accurate pair potentials for NH3-NH3 and H2-NH3. These include both a full 5D potential and a spherically averaged reduced surface mimicking the presence of a para-H2. All the putative global minima for n ≥ 7 are characterized by H2 being adsorbed onto a rhomboidal ammonia tetramer motif formed by two double donor and two double acceptor ammonia molecules. In a few cases, the choice of specific rhombus seems to be directed by the vicinity of an ammonia ad-molecule. Diffusion Monte Carlo simulations on a subset of the species obtained highlighted important quantum effects in defining the H2 surface distribution, often resulting in populating rhomboidal sites different from the global minimum one, and showing a compelling correlation between local geometrical features and the relative stability of surface H2. Clathrate-like species have also been studied and suggested to be metastable over a broad range of conditions if formed.

  5. 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.

  6. 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.

  7. Ordering Quantum Dot Clusters via Nematic Liquid Crystal Defects

    NASA Astrophysics Data System (ADS)

    Rodarte, Andrea; Pandolfi, R.; Hirst, L. S.; Ghosh, S.

    2012-11-01

    Nematic liquid crystal (LC) materials can be used to create ordered clusters of CdSe/ZnS core/shell quantum dots (QDs) from a homogeneous isotropic dispersion. At the phase transition, the ordered domains of nematic LC expel the majority of dispersed QDs into the isotropic domains. The final LC phase produces a series of QD clusters that are situated at the defect points of the liquid crystal texture. Lower concentrations of QDs are organized in a network throughout the LC matrix that originates from the LC phase transition. Inside the QD clusters the inter-particle distance enables efficient energy transfer from high energy dots to lower energy dots. Because the QD clusters form at defect sites, the location of the clusters can be preselected by seeding the LC cell with defect nucleation points.

  8. Quantum key agreement protocols with four-qubit cluster states

    NASA Astrophysics Data System (ADS)

    He, Ye-Feng; Ma, Wen-Ping

    2015-09-01

    Based on unitary operations and four-qubit cluster states, a two-party and a three-party quantum key agreement protocols are proposed, respectively, in this paper. The two-party protocol allows that each participant contributes equally to the agreement key by one party performing the unitary operations on two photons of a cluster state and another party performing the delayed measurement on the transformed cluster state. In the three-party scheme, each party can extract the other two parties' secret keys, respectively, encoded in the different photons of the same cluster state by performing the measurement with cluster basis and fairly generates the shared key. The security analysis shows that the two protocols can resist against both participant and outsider attacks. Furthermore, the two protocols also achieve high qubit efficiency.

  9. 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

  10. Metallic clusters on a model surface: Quantum versus geometric effects

    NASA Astrophysics Data System (ADS)

    Blundell, S. A.; Haldar, Soumyajyoti; Kanhere, D. G.

    2011-08-01

    We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane yielding an effective Lennard-Jones interaction with the ions of the cluster. We apply this model to determine the structure of sodium clusters containing from 4 to 22 atoms, treating the cluster-surface interaction strength as a variable parameter. For a strong cluster-surface interaction, the clusters form two-dimensional (2D) monolayer structures; comparisons with calculations of structure and dissociation energy performed with a classical Gupta interatomic potential show clearly the role of quantum shell effects in the metallic binding in this case, and evidence is presented that these shell effects correspond to those for a confined 2D electron gas. The thermodynamics and melting behavior of a supported Na20 cluster is considered in detail using the model for several cluster-surface interaction strengths. We find quantitative differences in the melting temperatures and caloric curve from density-functional and Gupta treatments of the valence electrons. A clear dimensional effect on the melting behavior is also demonstrated, with 2D structures showing melting temperatures above those of the bulk or (at very strong cluster-surface interactions) no clear meltinglike transition.

  11. Cluster-seeded synthesis of doped CdSe:Cu4 quantum dots.

    PubMed

    Jawaid, Ali M; Chattopadhyay, Soma; Wink, Donald J; Page, Leah E; Snee, Preston T

    2013-04-23

    We report here a method for synthesizing CdSe quantum dots (QDs) containing copper such that each QD is doped with four copper ions. The synthesis is a derivative of the cluster-seed method, whereby organometallic clusters act as nucleation centers for quantum dots. The method is tolerant of the chemical identity of the seed; as such, we have doped four copper ions into CdSe QDs using [Na(H2O)3]2[Cu4(SPh)6] as a cluster seed. The controlled doping allows us to monitor the photophysical properties of guest ions with X-ray spectroscopy, specifically XANES and EXAFS at the copper K-edge. These data reveal that copper can capture both electrons and holes from photoexcited CdSe QDs. When the dopant is oxidized, photoluminescence is quenched and the copper ions translocate within the CdSe matrix, which slows the return to an emissive state.

  12. Hydration dynamics in water clusters via quantum molecular dynamics simulations

    SciTech Connect

    Turi, László

    2014-05-28

    We have investigated the hydration dynamics in size selected water clusters with n = 66, 104, 200, 500, and 1000 water molecules using molecular dynamics simulations. To study the most fundamental aspects of relaxation phenomena in clusters, we choose one of the simplest, still realistic, quantum mechanically treated test solute, an excess electron. The project focuses on the time evolution of the clusters following two processes, electron attachment to neutral equilibrated water clusters and electron detachment from an equilibrated water cluster anion. The relaxation dynamics is significantly different in the two processes, most notably restoring the equilibrium final state is less effective after electron attachment. Nevertheless, in both scenarios only minor cluster size dependence is observed. Significantly different relaxation patterns characterize electron detachment for interior and surface state clusters, interior state clusters relaxing significantly faster. This observation may indicate a potential way to distinguish surface state and interior state water cluster anion isomers experimentally. A comparison of equilibrium and non-equilibrium trajectories suggests that linear response theory breaks down for electron attachment at 200 K, but the results converge to reasonable agreement at higher temperatures. Relaxation following electron detachment clearly belongs to the linear regime. Cluster relaxation was also investigated using two different computational models, one preferring cavity type interior states for the excess electron in bulk water, while the other simulating non-cavity structure. While the cavity model predicts appearance of several different hydrated electron isomers in agreement with experiment, the non-cavity model locates only cluster anions with interior excess electron distribution. The present simulations show that surface isomers computed with the cavity predicting potential show similar dynamical behavior to the interior clusters of

  13. Quantum implementation of the unitary coupled cluster for simulating molecular electronic structure

    NASA Astrophysics Data System (ADS)

    Shen, Yangchao; Zhang, Xiang; Zhang, Shuaining; Zhang, Jing-Ning; Yung, Man-Hong; Kim, Kihwan

    2017-02-01

    In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used ab initio methods, which is critically limited by its nonunitary nature. The unitary modification as an ideal solution to the problem is, however, extremely inefficient in classical conventional computation. Here, we provide experimental evidence that indeed the unitary version of the coupled-cluster ansatz can be reliably performed in a physical quantum system, a trapped-ion system. We perform a simulation on the electronic structure of a molecular ion (HeH+), where the ground-state energy surface curve is probed, the energies of the excited states are studied, and bond dissociation is simulated nonperturbatively. Our simulation takes advantages from quantum computation to overcome the intrinsic limitations in classical computation, and our experimental results indicate that the method is promising for preparing molecular ground states for quantum simulations.

  14. A self-consistent field quantum hydrodynamic approach for molecular clusters.

    PubMed

    Derrickson, Sean W; Bittner, Eric R

    2006-04-27

    We present a novel self-consistent orbital-free method useful for quantum clusters. The method uses a hydrodynamical approach based on the de Broglie-Bohm description of quantum mechanics to satisfy an orbital-free density functional-like Euler-Lagrange equation for the ground state of the system. In addition, we use an information theoretical approach to obtain the optimal density function derived from a series of statistical sample points in terms of density approximates. These are then used to calculate an approximation to the quantum force in the hydrodynamic description. As a demonstration of the utility and flexibility of the approach, we compute the lowest-energy structures for small rare-glass clusters of argon and neon with 4, 5, 13, and 19 atoms. Extension to more complex systems is straightforward.

  15. Study of the formation of fragments with different clusterization methods

    NASA Astrophysics Data System (ADS)

    Singh, Jaivir; Puri, Rajeev K.

    2001-10-01

    We present a comparison of different clusterization methods based on simple spatial correlation, spatial-momentum correlation and energy minimization (simulated annealing) by simulating the reactions of O + Ag/Br within the quantum molecular dynamics model. We find that the response of different clusterization algorithms depends on the asymmetry of the reaction. The momentum correlation methods recognize the fragments between 60-100 fm c-1, whereas the simple spatial-correlation method needs a much longer time. The response of a larger nucleon-nucleon cross section as well as of momentum-dependent interaction depends on the clusterization algorithm one is using. It is maximal with the spatial correlation method, whereas it is minimal with the energy minimization method. Interestingly, in the presence of a larger nucleon-nucleon cross section, the momentum cut and energy minimization methods yield a similar evolution. This is true at higher incident energies where the frequency of nucleon-nucleon collisions is very large.

  16. 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.

  17. Entanglement at a two-dimensional quantum critical point: a numerical linked-cluster expansion study.

    PubMed

    Kallin, Ann B; Hyatt, Katharine; Singh, Rajiv R P; Melko, Roger G

    2013-03-29

    We develop a method to calculate the bipartite entanglement entropy of quantum models, in the thermodynamic limit, using a numerical linked-cluster expansion (NLCE) involving only rectangular clusters. It is based on exact diagonalization of all n×m rectangular clusters at the interface between entangled subsystems A and B. We use it to obtain the Renyi entanglement entropy of the two-dimensional transverse field Ising model, for arbitrary real Renyi index α. Extrapolating these results as a function of the order of the calculation, we obtain universal pieces of the entanglement entropy associated with lines and corners at the quantum critical point. They show NLCE to be one of the few methods capable of accurately calculating universal properties of arbitrary Renyi entropies at higher dimensional critical points.

  18. Quantum broadcast scheme and multi-output quantum teleportation via four-qubit cluster state

    NASA Astrophysics Data System (ADS)

    Yu, Yan; Zha, Xin Wei; Li, Wei

    2017-02-01

    In this paper, two theoretical schemes of the arbitrary single-qubit states via four-qubit cluster state are proposed. One is three-party quantum broadcast scheme, which realizes the broadcast among three participants. The other is multi-output quantum teleportation. Both allow two distant receivers to simultaneously and deterministically obtain the arbitrary single-qubit states, respectively. Compared with former schemes of an arbitrary single-qubit state, the proposed schemes realize quantum multi-cast communication efficiently, which enables Bob and Charlie to obtain the states simultaneously in the case of just knowing Alice's measurement results. The proposed schemes play an important role in quantum information, specially in secret sharing and quantum teleportation.

  19. Stochastic methods for zero energy quantum scattering

    NASA Astrophysics Data System (ADS)

    Koch, Justus H.; Mall, Hubertus R.; Lenz, Stefan

    1998-02-01

    We investigate the use of stochastic methods for zero energy quantum scattering based on a path integral approach. With the application to the scattering of a projectile from a nuclear many-body target in mind, we use the potential scattering of a particle as a test for the accuracy and efficiency of several methods. To be able to deal with complex potentials, we introduce a path sampling action and a modified scattering observable. The approaches considered are the random walk, where the points of a path are sequentially generated, and the Langevin algorithm, which updates an entire path. Several improvements are investigated. A cluster algorithm for dealing with scattering problems is finally proposed, which shows the best accuracy and stability.

  20. 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.

  1. Clusters, Quantum Confinement and Energy Storage

    NASA Astrophysics Data System (ADS)

    Connerade, Jean-Patrick

    One of the challenges posed by the demand for clean urban transportation is the compact and cyclically recoverable storage of energy in quantities sufficient for propulsion. Promising routes, such as the reversible insertion of Li+ ions inside solids for `rocking chair' batteries, require a deformable host material with no irreversibility. Such `soft' deformations are in general highly complex, but the compressibility of atoms or larger systems can be studied directly in situations with simpler symmetry. Thus, the search for `soft' materials leads one to consider certain types of cluster, as well as linear or nearly-spherical structures (chains of metallofullerenes, for example) whose deformations can be computed from the Schrodinger equation. Extended or `giant' atomic models allow one to construct compression-dilation cycles analogous in a rough sense to the Carnot cycle of classical thermodynamics. This simplified approach suggests that, even for idealised systems, there are constraints on the reversible storage and recovery of energy, and that (when applied to realistic structures) modelling based on such principles might help in the selection of appropriate materials.

  2. Strongly confined excitons in self-assembled InGaAs quantum dot clusters

    NASA Astrophysics Data System (ADS)

    Creasey, Megan; Li, Xiaoqin; Lee, Jihoon; Wang, Zhiming; Salamo, Gregory

    2011-03-01

    Quantum dot clusters (QDCs) consisting of regular geometric patterns of six InGaAs quantum dots (QD) are grown on a GaAs substrate using a hybrid growth method that combines droplet homoepitaxy and Stranski-Krastonov growth. These novel structures have potential applications as tunable single photon sources, entangled photon sources, or error corrected qubits - devices critical to the fields of secure optical communications and quantum computing We study the photoluminescence arising from a single cluster using both continuous wave and ultrafast spectroscopic techniques with variations in the sample temperature and excitation power. Our results suggest excitons (bound electron-hole pairs) are strongly confined within the individual QDs rather than loosely confined throughout the entire QDC. The work at Texas is supported financially by NSF, ARO, AFOSR, ONR, the Welch Foundation, and the Alfred Sloan Foundation. The work at Arkansas is supported by the NSF.

  3. 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.

  4. 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.

  5. Topological invariants in interacting quantum spin Hall: a cluster perturbation theory approach

    NASA Astrophysics Data System (ADS)

    Grandi, F.; Manghi, F.; Corradini, O.; Bertoni, C. M.; Bonini, A.

    2015-02-01

    Using cluster perturbation theory we calculate Green's functions, quasi-particle energies and topological invariants for interacting electrons on a 2D honeycomb lattice, with intrinsic spin-orbit coupling and on-site e-e interaction. This allows us to define the parameter range (Hubbard U versus spin-orbit coupling) where the 2D system behaves as a trivial insulator or quantum spin Hall insulator. This behavior is confirmed by the existence of gapless quasi-particle states in honeycomb ribbons. We have discussed the importance of the cluster symmetry and the effects of the lack of full translation symmetry typical of CPT and of most quantum cluster approaches. Comments on the limits of applicability of the method are also provided.

  6. Cluster-based architecture for fault-tolerant quantum computation

    SciTech Connect

    Fujii, Keisuke; Yamamoto, Katsuji

    2010-04-15

    We present a detailed description of an architecture for fault-tolerant quantum computation, which is based on the cluster model of encoded qubits. In this cluster-based architecture, concatenated computation is implemented in a quite different way from the usual circuit-based architecture where physical gates are recursively replaced by logical gates with error-correction gadgets. Instead, some relevant cluster states, say fundamental clusters, are recursively constructed through verification and postselection in advance for the higher-level one-way computation, which namely provides error-precorrection of gate operations. A suitable code such as the Steane seven-qubit code is adopted for transversal operations. This concatenated construction of verified fundamental clusters has a simple transversal structure of logical errors, and achieves a high noise threshold {approx}3% for computation by using appropriate verification procedures. Since the postselection is localized within each fundamental cluster with the help of deterministic bare controlled-Z gates without verification, divergence of resources is restrained, which reconciles postselection with scalability.

  7. Cluster-based architecture for fault-tolerant quantum computation

    NASA Astrophysics Data System (ADS)

    Fujii, Keisuke; Yamamoto, Katsuji

    2010-04-01

    We present a detailed description of an architecture for fault-tolerant quantum computation, which is based on the cluster model of encoded qubits. In this cluster-based architecture, concatenated computation is implemented in a quite different way from the usual circuit-based architecture where physical gates are recursively replaced by logical gates with error-correction gadgets. Instead, some relevant cluster states, say fundamental clusters, are recursively constructed through verification and postselection in advance for the higher-level one-way computation, which namely provides error-precorrection of gate operations. A suitable code such as the Steane seven-qubit code is adopted for transversal operations. This concatenated construction of verified fundamental clusters has a simple transversal structure of logical errors, and achieves a high noise threshold ~3% for computation by using appropriate verification procedures. Since the postselection is localized within each fundamental cluster with the help of deterministic bare controlled-Z gates without verification, divergence of resources is restrained, which reconciles postselection with scalability.

  8. 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.

  9. Symplectic method in quantum cosmology

    SciTech Connect

    Silva, E. V. Correa; Monerat, G. A.; Oliveira-Neto, G.; Neves, C.; Ferreira Filho, L. G.

    2009-08-15

    In the present work, we study the quantum cosmology description of Friedmann-Robertson-Walker models in the presence of a generic perfect fluid and a cosmological constant, which may be positive or negative. We work in Schutz's variational formalism and the three-dimensional spatial sections may have positive, negative, or zero constant curvature. If one uses the scale factor and its canonically conjugated momentum as the phase space variables that describe the geometrical sector of these models, one obtains Wheeler-DeWitt equations with operator ordering ambiguities. In order to avoid those ambiguities and simplify the quantum treatment of the models, we follow references [Edesio M. Barbosa, Jr. and Nivaldo A. Lemos, Gen. Relativ. Gravit. 38, 1609 (2006).][Edesio M. Barbosa, Jr. and Nivaldo A. Lemos, Phys. Rev. D 78, 023504 (2008).] and introduce new phase space variables. We explicitly demonstrate, using the symplectic method, that the transformation leading from the old set of variables to the new one is canonical.

  10. 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.

  11. 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.

  12. 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.

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

    SciTech Connect

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

    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.

  14. Clustering of Nonergodic Eigenstates in Quantum Spin Glasses.

    PubMed

    Baldwin, C L; Laumann, C R; Pal, A; Scardicchio, A

    2017-03-24

    The two primary categories for eigenstate phases of matter at a finite temperature are many-body localization (MBL) and the eigenstate thermalization hypothesis (ETH). We show that, in the paradigmatic quantum p-spin models of the spin-glass theory, eigenstates violate the ETH yet are not MBL either. A mobility edge, which we locate using the forward-scattering approximation and replica techniques, separates the nonergodic phase at a small transverse field from an ergodic phase at a large transverse field. The nonergodic phase is also bounded from above in temperature, by a transition in configuration-space statistics reminiscent of the clustering transition in the spin-glass theory. We show that the nonergodic eigenstates are organized in clusters which exhibit distinct magnetization patterns, as characterized by an eigenstate variant of the Edwards-Anderson order parameter.

  15. Clustering of Nonergodic Eigenstates in Quantum Spin Glasses

    NASA Astrophysics Data System (ADS)

    Baldwin, C. L.; Laumann, C. R.; Pal, A.; Scardicchio, A.

    2017-03-01

    The two primary categories for eigenstate phases of matter at a finite temperature are many-body localization (MBL) and the eigenstate thermalization hypothesis (ETH). We show that, in the paradigmatic quantum p -spin models of the spin-glass theory, eigenstates violate the ETH yet are not MBL either. A mobility edge, which we locate using the forward-scattering approximation and replica techniques, separates the nonergodic phase at a small transverse field from an ergodic phase at a large transverse field. The nonergodic phase is also bounded from above in temperature, by a transition in configuration-space statistics reminiscent of the clustering transition in the spin-glass theory. We show that the nonergodic eigenstates are organized in clusters which exhibit distinct magnetization patterns, as characterized by an eigenstate variant of the Edwards-Anderson order parameter.

  16. Quantum Cluster Equilibrium Theory Applied in Hydrogen Bond Number Studies of Water. 1. Assessment of the Quantum Cluster Equilibrium Model for Liquid Water.

    PubMed

    Lehmann, S B C; Spickermann, C; Kirchner, B

    2009-06-09

    Different cluster sets containing only 2-fold coordinated water, 2- and 3-fold coordinated water, and 2-fold, 3-fold, and tetrahedrally coordinated water molecules were investigated by applying second-order Møller-Plesset perturbation theory and density functional theory based on generalized gradient approximation functionals in the framework of the quantum cluster equilibrium theory. We found an improvement of the calculated isobars at low temperatures if tetrahedrally coordinated water molecules were included in the set of 2-fold hydrogen-bonded clusters. This was also reflected in a reduced parameter for the intercluster interaction. If all parameters were kept constant and only the electronic structure methods were varied, large basis set dependencies in the liquid state for the density functional theory results were found. The behavior of the intercluster parameter was also examined for the case that cooperative effects were neglected. The values were 3 times as large as in the calculations including the total electronic structure. Furthermore, these effects are more severe in the tetrahedrally coordinated clusters. Different populations were considered, one weighted by the total number of clusters and one depending on the monomers.

  17. 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.

  18. Quantum Monte Carlo Simulation of Nanoscale MgH2 Cluster Thermodynamics

    NASA Astrophysics Data System (ADS)

    Wu, Zhigang; Allendorf, Mark; Grossman, Jeffrey

    2010-03-01

    We calculated the desorption energy of MgH2 clusters using the quantum Monte Carlo (QMC) approach, which can provide desorption energies with chemical accuracy (within 1 kcal/mol) and therefore a valuable benchmark for such hydrogen-storage simulations. Compared with these QMC results, the widely used density-functional-theory (DFT) computations cannot reach a consistent and suitable level of accuracy across the thermodynamically tunable range for MgH2 clusters, for a wide range of exchange-correlation functionals. Furthermore, our QMC calculations show that the DFT error depends substantially on cluster size. These results suggest that in simulating metal-hydride systems it is crucial to apply accurate methods that go beyond traditional mean-field approaches as a benchmark of their performance for a given material, and QMC is an appealing method for such a benchmark due to its high level of accuracy and favorable scaling (N^3) with number of electrons.

  19. New mixed quantum/semiclassical propagation method

    NASA Astrophysics Data System (ADS)

    Antoniou, Dimitri; Gelman, David; Schwartz, Steven D.

    2007-05-01

    The authors developed a new method for calculating the quantum evolution of multidimensional systems, for cases in which the system can be assumed to consist of a quantum subsystem and a bath subsystem of heavier atoms. The method combines two ideas: starting from a simple frozen Gaussian description of the bath subsystem, then calculate quantum corrections to the propagation of the quantum subsystem. This follows from recent work by one of them, showing how one can calculate corrections to approximate evolution schemes, even when the Hamiltonian that corresponds to these approximate schemes is unknown. Then, they take the limit in which the width of the frozen Gaussians approaches zero, which makes the corrections to the evolution of the quantum subsystem depend only on classical bath coordinates. The test calculations they present use low-dimensional systems, in which comparison to exact quantum dynamics is feasible.

  20. 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

  1. Protein-protected luminescent noble metal quantum clusters: an emerging trend in atomic cluster nanoscience

    PubMed Central

    Xavier, Paulrajpillai Lourdu; Chaudhari, Kamalesh; Baksi, Ananya; Pradeep, Thalappil

    2012-01-01

    Noble metal quantum clusters (NMQCs) are the missing link between isolated noble metal atoms and nanoparticles. NMQCs are sub-nanometer core sized clusters composed of a group of atoms, most often luminescent in the visible region, and possess intriguing photo-physical and chemical properties. A trend is observed in the use of ligands, ranging from phosphines to functional proteins, for the synthesis of NMQCs in the liquid phase. In this review, we briefly overview recent advancements in the synthesis of protein protected NMQCs with special emphasis on their structural and photo-physical properties. In view of the protein protection, coupled with direct synthesis and easy functionalization, this hybrid QC-protein system is expected to have numerous optical and bioimaging applications in the future, pointers in this direction are visible in the literature. PMID:22312454

  2. Protein-protected luminescent noble metal quantum clusters: an emerging trend in atomic cluster nanoscience.

    PubMed

    Xavier, Paulrajpillai Lourdu; Chaudhari, Kamalesh; Baksi, Ananya; Pradeep, Thalappil

    2012-01-01

    Noble metal quantum clusters (NMQCs) are the missing link between isolated noble metal atoms and nanoparticles. NMQCs are sub-nanometer core sized clusters composed of a group of atoms, most often luminescent in the visible region, and possess intriguing photo-physical and chemical properties. A trend is observed in the use of ligands, ranging from phosphines to functional proteins, for the synthesis of NMQCs in the liquid phase. In this review, we briefly overview recent advancements in the synthesis of protein protected NMQCs with special emphasis on their structural and photo-physical properties. In view of the protein protection, coupled with direct synthesis and easy functionalization, this hybrid QC-protein system is expected to have numerous optical and bioimaging applications in the future, pointers in this direction are visible in the literature.

  3. Compensated Crystal Assemblies for Type-II Entangled Photon Generation in Quantum Cluster States

    DTIC Science & Technology

    2010-03-01

    multi-crystal sources, such as cluster states, entanglement swapping, and teleportation . 15. SUBJECT TERMS quantum , entangled photons, joint...entanglement swapping, and teleportation . Key Words: quantum , entangled photons, joint spectral function, spontaneous parametric downconversion 2...DATES COVERED (From - To) OCT 2009 – SEP 2011 4. TITLE AND SUBTITLE COMPENSATED CRYSTAL ASSEMBLIES FOR TYPE-II ENTANGLED PHOTO GENERATION IN QUANTUM

  4. 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.

  5. 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.

  6. 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

  7. A survey of quantum Lyapunov control methods.

    PubMed

    Cong, Shuang; Meng, Fangfang

    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.

  8. Quantum speedup of Monte Carlo methods.

    PubMed

    Montanaro, Ashley

    2015-09-08

    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.

  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. Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: A study with an auxiliary-field quantum Monte Carlo solver

    NASA Astrophysics Data System (ADS)

    Zheng, Bo-Xiao; Kretchmer, Joshua S.; Shi, Hao; Zhang, Shiwei; Chan, Garnet Kin-Lic

    2017-01-01

    We investigate the cluster size convergence of the energy and observables using two forms of density matrix embedding theory (DMET): the original cluster form (CDMET) and a new formulation motivated by the dynamical cluster approximation (DCA-DMET). Both methods are applied to the half-filled one- and two-dimensional Hubbard models using a sign-problem free auxiliary-field quantum Monte Carlo impurity solver, which allows for the treatment of large impurity clusters of up to 100 sites. While CDMET is more accurate at smaller impurity cluster sizes, DCA-DMET exhibits faster asymptotic convergence towards the thermodynamic limit. We use our two formulations to produce new accurate estimates for the energy and local moment of the two-dimensional Hubbard model for U /t =2 ,4 ,6 . These results compare favorably with the best data available in the literature, and help resolve earlier uncertainties in the moment for U /t =2 .

  11. A nonperturbative light-front coupled-cluster method

    NASA Astrophysics Data System (ADS)

    Hiller, J. R.

    2012-10-01

    The nonperturbative Hamiltonian eigenvalue problem for bound states of a quantum field theory is formulated in terms of Dirac's light-front coordinates and then approximated by the exponential-operator technique of the many-body coupled-cluster method. This approximation eliminates any need for the usual approximation of Fock-space truncation. Instead, the exponentiated operator is truncated, and the terms retained are determined by a set of nonlinear integral equations. These equations are solved simultaneously with an effective eigenvalue problem in the valence sector, where the number of constituents is small. Matrix elements can be calculated, with extensions of techniques from standard coupled-cluster theory, to obtain form factors and other observables.

  12. Efficient and robust methods for quantum tomography

    NASA Astrophysics Data System (ADS)

    Baldwin, Charles Heber

    The development of large-scale platforms that implement quantum information processing protocols requires new methods for verification and validation of quantum behavior. Quantum tomography (QT) is the standard tool for diagnosing quantum states, process, and readout devices by providing complete information about each. However, QT is limited since it is expensive to not only implement experimentally, but also requires heavy classical post-processing of experimental data. In this dissertation, we introduce new methods for QT that are more efficient to implement and robust to noise and errors, thereby making QT a more widely practical tool for current quantum information experiments. The crucial detail that makes these new, efficient, and robust methods possible is prior information about the quantum system. This prior information is prompted by the goals of most experiments in quantum information. Most quantum information processing protocols require pure states, unitary processes, and rank-1 POVM operators. Therefore, most experiments are designed to operate near this ideal regime, and have been tested by other methods to verify this objective. We show that when this is the case, QT can be accomplished with significantly fewer resources, and produce a robust estimate of the state, process, or readout device in the presence of noise and errors. Moreover, the estimate is robust even if the state is not exactly pure, the process is not exactly unitary, or the POVM is not exactly rank-1. Such compelling methods are only made possible by the positivity constraint on quantum states, processes, and POVMs. This requirement is an inherent feature of quantum mechanics, but has powerful consequences to QT. Since QT is necessarily an experimental tool for diagnosing quantum systems, we discuss a test of these new methods in an experimental setting. The physical system is an ensemble of laser-cooled cesium atoms in the laboratory of Prof. Poul Jessen. The atoms are prepared in

  13. Creating fractional quantum Hall states with atomic clusters using light-assisted insertion of angular momentum

    NASA Astrophysics Data System (ADS)

    Zhang, Junyi; Beugnon, Jérôme; Nascimbene, Sylvain

    2016-10-01

    We describe a protocol to prepare clusters of ultracold bosonic atoms in strongly interacting states reminiscent of fractional quantum Hall states. Our scheme consists in injecting a controlled amount of angular momentum to an atomic gas using Raman transitions carrying orbital angular momentum. By injecting one unit of angular momentum per atom, one realizes a single-vortex state, which is well described by mean-field theory for large enough particle numbers. We also present schemes to realize fractional quantum Hall states, namely, the bosonic Laughlin and Moore-Read states. We investigate the requirements for adiabatic nucleation of such topological states, in particular comparing linear Landau-Zener ramps and arbitrary ramps obtained from optimized control methods. We also show that this protocol requires excellent control over the isotropic character of the trapping potential.

  14. Qcompiler: Quantum compilation with the CSD method

    NASA Astrophysics Data System (ADS)

    Chen, Y. G.; Wang, J. B.

    2013-03-01

    In this paper, we present a general quantum computation compiler, which maps any given quantum algorithm to a quantum circuit consisting a sequential set of elementary quantum logic gates based on recursive cosine-sine decomposition. The resulting quantum circuit diagram is provided by directly linking the package output written in LaTeX to Qcircuit.tex . We illustrate the use of the Qcompiler package through various examples with full details of the derived quantum circuits. Besides its accuracy, generality and simplicity, Qcompiler produces quantum circuits with significantly reduced number of gates when the systems under study have a high degree of symmetry. Catalogue identifier: AENX_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENX_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 4321 No. of bytes in distributed program, including test data, etc.: 50943 Distribution format: tar.gz Programming language: Fortran. Computer: Any computer with a Fortran compiler. Operating system: Linux, Mac OS X 10.5 (and later). RAM: Depends on the size of the unitary matrix to be decomposed Classification: 4.15. External routines: Lapack (http://www.netlib.org/lapack/) Nature of problem: Decompose any given unitary operation into a quantum circuit with only elementary quantum logic gates. Solution method: This package decomposes an arbitrary unitary matrix, by applying the CSD algorithm recursively, into a series of block-diagonal matrices, which can then be readily associated with elementary quantum gates to form a quantum circuit. Restrictions: The only limitation is imposed by the available memory on the user's computer. Additional comments: This package is applicable for any arbitrary unitary matrices, both real and complex. If the

  15. Clustering of CdSe/CdS Quantum Dot/Quantum Rods into Micelles Can Form Bright, Non-blinking, Stable, and Biocompatible Probes.

    PubMed

    Rafipoor, Mona; Schmidtke, Christian; Wolter, Christopher; Strelow, Christian; Weller, Horst; Lange, Holger

    2015-09-01

    We investigate clustered CdSe/CdS quantum dots/quantum rods, ranging from single to multiple encapsulated rods within amphiphilic diblock copolymer micelles, by time-resolved optical spectroscopy. The effect of the clustering and the cluster size on the optical properties is addressed. The clusters are bright and stable and show no blinking while retaining the fundamental optical properties of the individual quantum dots/quantum rods. Cell studies show neither unspecific uptake nor morphological changes of the cells, despite the increased sizes of the clusters.

  16. The Development of Cluster and Histogram Methods

    NASA Astrophysics Data System (ADS)

    Swendsen, Robert H.

    2003-11-01

    This talk will review the history of both cluster and histogram methods for Monte Carlo simulations. Cluster methods are based on the famous exact mapping by Fortuin and Kasteleyn from general Potts models onto a percolation representation. I will discuss the Swendsen-Wang algorithm, as well as its improvement and extension to more general spin models by Wolff. The Replica Monte Carlo method further extended cluster simulations to deal with frustrated systems. The history of histograms is quite extensive, and can only be summarized briefly in this talk. It goes back at least to work by Salsburg et al. in 1959. Since then, it has been forgotten and rediscovered several times. The modern use of the method has exploited its ability to efficiently determine the location and height of peaks in various quantities, which is of prime importance in the analysis of critical phenomena. The extensions of this approach to the multiple histogram method and multicanonical ensembles have allowed information to be obtained over a broad range of parameters. Histogram simulations and analyses have become standard techniques in Monte Carlo simulations.

  17. Cluster-state quantum computing enhanced by high-fidelity generalized measurements.

    PubMed

    Biggerstaff, D N; Kaltenbaek, R; Hamel, D R; Weihs, G; Rudolph, T; Resch, K J

    2009-12-11

    We introduce and implement a technique to extend the quantum computational power of cluster states by replacing some projective measurements with generalized quantum measurements (POVMs). As an experimental demonstration we fully realize an arbitrary three-qubit cluster computation by implementing a tunable linear-optical POVM, as well as fast active feedforward, on a two-qubit photonic cluster state. Over 206 different computations, the average output fidelity is 0.9832+/-0.0002; furthermore the error contribution from our POVM device and feedforward is only of O(10(-3)), less than some recent thresholds for fault-tolerant cluster computing.

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

    PubMed

    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.

  19. 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.

  20. Nonequilibrium variational cluster perturbation theory: Quench dynamics of the quantum Ising model

    NASA Astrophysics Data System (ADS)

    Asadzadeh, Mohammad Zhian; Fabrizio, Michele; Arrigoni, Enrico

    2016-11-01

    We introduce a variational implementation of cluster perturbation theory (CPT) to address the dynamics of spin systems driven out of equilibrium. We benchmark the method with the quantum Ising model subject to a sudden quench of the transverse magnetic field across the transition or within a phase. We treat both the one-dimensional case, for which an exact solution is available, as well the two-dimensional case, for which we have to resort to numerical results. Comparison with exact results shows that the approach provides a quite accurate description of the real-time dynamics up to a characteristic timescale τ that increases with the size of the cluster used for CPT. In addition, and not surprisingly, τ is small for quenches across the equilibrium phase transition point, but can be quite larger for quenches within the ordered or disordered phases.

  1. Phase Space Theory of Evaporation in Neon Clusters: The Role of Quantum Effects

    NASA Astrophysics Data System (ADS)

    Calvo, F.; Parneix, P.

    2009-07-01

    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 Ne13 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.

  2. 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.

  3. 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.

  4. Quantum Monte Carlo study of helium clusters doped with nitrous oxide: quantum solvation and rotational dynamics.

    PubMed

    Moroni, Saverio; Blinov, Nicholas; Roy, Pierre-Nicholas

    2004-08-22

    Dynamical and structural properties of small (4)He(N)-N(2)O complexes have been analyzed using ground-state and finite-temperature Monte Carlo simulations. The effective rotational constants resulting from the ground-state calculations are in excellent agreement with the results of a recent spectroscopic study [Y. Xu et al., Phys. Rev. Lett. 91, 163401 (2003)]. After an initial decrease for cluster sizes up to N=8, the rotational constant increases, signaling a transition from a molecular complex to a quantum-solvated system. Such a turnaround is not present in the rotational constants extracted from the finite-temperature Monte Carlo calculations, performed for Boltzmann statistics, thus highlighting the importance of exchange effects to explain the decoupling between a solvated dopant and the helium motion.

  5. 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.

  6. Clustering method for estimating principal diffusion directions

    PubMed Central

    Nazem-Zadeh, Mohammad-Reza; Jafari-Khouzani, Kourosh; Davoodi-Bojd, Esmaeil; Jiang, Quan; Soltanian-Zadeh, Hamid

    2012-01-01

    Diffusion tensor magnetic resonance imaging (DTMRI) is a non-invasive tool for the investigation of white matter structure within the brain. However, the traditional tensor model is unable to characterize anisotropies of orders higher than two in heterogeneous areas containing more than one fiber population. To resolve this issue, high angular resolution diffusion imaging (HARDI) with a large number of diffusion encoding gradients is used along with reconstruction methods such as Q-ball. Using HARDI data, the fiber orientation distribution function (ODF) on the unit sphere is calculated and used to extract the principal diffusion directions (PDDs). Fast and accurate estimation of PDDs is a prerequisite for tracking algorithms that deal with fiber crossings. In this paper, the PDDs are defined as the directions around which the ODF data is concentrated. Estimates of the PDDs based on this definition are less sensitive to noise in comparison with the previous approaches. A clustering approach to estimate the PDDs is proposed which is an extension of fuzzy c-means clustering developed for orientation of points on a sphere. MDL (Minimum description length) principle is proposed to estimate the number of PDDs. Using both simulated and real diffusion data, the proposed method has been evaluated and compared with some previous protocols. Experimental results show that the proposed clustering algorithm is more accurate, more resistant to noise, and faster than some of techniques currently being utilized. PMID:21642005

  7. Universality of quantum computation with cluster states and (X, Y)-plane measurements.

    PubMed

    Mantri, Atul; Demarie, Tommaso F; Fitzsimons, Joseph F

    2017-02-20

    Measurement-based quantum computing (MBQC) is a model of quantum computation where quantum information is coherently processed by means of projective measurements on highly entangled states. Following the introduction of MBQC, cluster states have been studied extensively both from the theoretical and experimental point of view. Indeed, the study of MBQC was catalysed by the realisation that cluster states are universal for MBQC with (X, Y)-plane and Z measurements. Here we examine the question of whether the requirement for Z measurements can be dropped while maintaining universality. We answer this question in the affirmative by showing that universality is possible in this scenario.

  8. 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.

  9. Universality of quantum computation with cluster states and (X, Y)-plane measurements

    NASA Astrophysics Data System (ADS)

    Mantri, Atul; Demarie, Tommaso F.; Fitzsimons, Joseph F.

    2017-02-01

    Measurement-based quantum computing (MBQC) is a model of quantum computation where quantum information is coherently processed by means of projective measurements on highly entangled states. Following the introduction of MBQC, cluster states have been studied extensively both from the theoretical and experimental point of view. Indeed, the study of MBQC was catalysed by the realisation that cluster states are universal for MBQC with (X, Y)-plane and Z measurements. Here we examine the question of whether the requirement for Z measurements can be dropped while maintaining universality. We answer this question in the affirmative by showing that universality is possible in this scenario.

  10. Universality of quantum computation with cluster states and (X, Y)-plane measurements

    PubMed Central

    Mantri, Atul; Demarie, Tommaso F.; Fitzsimons, Joseph F.

    2017-01-01

    Measurement-based quantum computing (MBQC) is a model of quantum computation where quantum information is coherently processed by means of projective measurements on highly entangled states. Following the introduction of MBQC, cluster states have been studied extensively both from the theoretical and experimental point of view. Indeed, the study of MBQC was catalysed by the realisation that cluster states are universal for MBQC with (X, Y)-plane and Z measurements. Here we examine the question of whether the requirement for Z measurements can be dropped while maintaining universality. We answer this question in the affirmative by showing that universality is possible in this scenario. PMID:28216652

  11. 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.

  12. Perspective: Quantum mechanical methods in biochemistry and biophysics.

    PubMed

    Cui, Qiang

    2016-10-14

    In this perspective article, I discuss several research topics relevant to quantum mechanical (QM) methods in biophysical and biochemical applications. Due to the immense complexity of biological problems, the key is to develop methods that are able to strike the proper balance of computational efficiency and accuracy for the problem of interest. Therefore, in addition to the development of novel ab initio and density functional theory based QM methods for the study of reactive events that involve complex motifs such as transition metal clusters in metalloenzymes, it is equally important to develop inexpensive QM methods and advanced classical or quantal force fields to describe different physicochemical properties of biomolecules and their behaviors in complex environments. Maintaining a solid connection of these more approximate methods with rigorous QM methods is essential to their transferability and robustness. Comparison to diverse experimental observables helps validate computational models and mechanistic hypotheses as well as driving further development of computational methodologies.

  13. Perspective: Quantum mechanical methods in biochemistry and biophysics

    NASA Astrophysics Data System (ADS)

    Cui, Qiang

    2016-10-01

    In this perspective article, I discuss several research topics relevant to quantum mechanical (QM) methods in biophysical and biochemical applications. Due to the immense complexity of biological problems, the key is to develop methods that are able to strike the proper balance of computational efficiency and accuracy for the problem of interest. Therefore, in addition to the development of novel ab initio and density functional theory based QM methods for the study of reactive events that involve complex motifs such as transition metal clusters in metalloenzymes, it is equally important to develop inexpensive QM methods and advanced classical or quantal force fields to describe different physicochemical properties of biomolecules and their behaviors in complex environments. Maintaining a solid connection of these more approximate methods with rigorous QM methods is essential to their transferability and robustness. Comparison to diverse experimental observables helps validate computational models and mechanistic hypotheses as well as driving further development of computational methodologies.

  14. Perspective: Quantum mechanical methods in biochemistry and biophysics

    PubMed Central

    Cui, Qiang

    2016-01-01

    In this perspective article, I discuss several research topics relevant to quantum mechanical (QM) methods in biophysical and biochemical applications. Due to the immense complexity of biological problems, the key is to develop methods that are able to strike the proper balance of computational efficiency and accuracy for the problem of interest. Therefore, in addition to the development of novel ab initio and density functional theory based QM methods for the study of reactive events that involve complex motifs such as transition metal clusters in metalloenzymes, it is equally important to develop inexpensive QM methods and advanced classical or quantal force fields to describe different physicochemical properties of biomolecules and their behaviors in complex environments. Maintaining a solid connection of these more approximate methods with rigorous QM methods is essential to their transferability and robustness. Comparison to diverse experimental observables helps validate computational models and mechanistic hypotheses as well as driving further development of computational methodologies. PMID:27782516

  15. Topologically clustering: a method for discarding mismatches

    NASA Astrophysics Data System (ADS)

    Wang, Yongtao; Zhang, Dazhi; Gao, Chenqiang; Tian, Jinwen

    2007-11-01

    Wide baseline stereo correspondence has become a challenging and attractive problem in computer vision and its related applications. Getting high correct ratio initial matches is a very important step of general wide baseline stereo correspondence algorithm. Ferrari et al. suggested a voting scheme called topological filter in [3] to discard mismatches from initial matches, but they didn't give theoretical analysis of their method. Furthermore, the parameter of their scheme was uncertain. In this paper, we improved Ferraris' method based on our theoretical analysis, and presented a novel scheme called topologically clustering to discard mismatches. The proposed method has been tested using many famous wide baseline image pairs and the experimental results showed that the developed method can efficiently extract high correct ratio matches from low correct ratio initial matches for wide baseline image pairs.

  16. Breaking the hierarchy - a new cluster selection mechanism for hierarchical clustering methods

    PubMed Central

    Zahoránszky, László A; Katona, Gyula Y; Hári, Péter; Málnási-Csizmadia, András; Zweig, Katharina A; Zahoránszky-Köhalmi, Gergely

    2009-01-01

    Background Hierarchical clustering methods like Ward's method have been used since decades to understand biological and chemical data sets. In order to get a partition of the data set, it is necessary to choose an optimal level of the hierarchy by a so-called level selection algorithm. In 2005, a new kind of hierarchical clustering method was introduced by Palla et al. that differs in two ways from Ward's method: it can be used on data on which no full similarity matrix is defined and it can produce overlapping clusters, i.e., allow for multiple membership of items in clusters. These features are optimal for biological and chemical data sets but until now no level selection algorithm has been published for this method. Results In this article we provide a general selection scheme, the level independent clustering selection method, called LInCS. With it, clusters can be selected from any level in quadratic time with respect to the number of clusters. Since hierarchically clustered data is not necessarily associated with a similarity measure, the selection is based on a graph theoretic notion of cohesive clusters. We present results of our method on two data sets, a set of drug like molecules and set of protein-protein interaction (PPI) data. In both cases the method provides a clustering with very good sensitivity and specificity values according to a given reference clustering. Moreover, we can show for the PPI data set that our graph theoretic cohesiveness measure indeed chooses biologically homogeneous clusters and disregards inhomogeneous ones in most cases. We finally discuss how the method can be generalized to other hierarchical clustering methods to allow for a level independent cluster selection. Conclusion Using our new cluster selection method together with the method by Palla et al. provides a new interesting clustering mechanism that allows to compute overlapping clusters, which is especially valuable for biological and chemical data sets. PMID:19840391

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

    PubMed

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

    2015-10-26

    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.

  18. 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.

  19. Fault-tolerant measurement-based quantum computing with continuous-variable cluster states.

    PubMed

    Menicucci, Nicolas C

    2014-03-28

    A long-standing open question about Gaussian continuous-variable cluster states is whether they enable fault-tolerant measurement-based quantum computation. The answer is yes. Initial squeezing in the cluster above a threshold value of 20.5 dB ensures that errors from finite squeezing acting on encoded qubits are below the fault-tolerance threshold of known qubit-based error-correcting codes. By concatenating with one of these codes and using ancilla-based error correction, fault-tolerant measurement-based quantum computation of theoretically indefinite length is possible with finitely squeezed cluster states.

  20. Treatment of dilute clusters of methanol and water by ab initio quantum mechanical calculations.

    PubMed

    Ruckenstein, Eli; Shulgin, Ivan L; Tilson, Jeffrey L

    2005-02-10

    Large molecular clusters can be considered as intermediate states between gas and condensed phases, and information about them can help us understand condensed phases. In this paper, ab initio quantum mechanical methods have been used to examine clusters formed of methanol and water molecules. The main goal was to obtain information about the intermolecular interactions and the structure of methanol/water clusters at the molecular level. The large clusters (CH(4)O...(H(2)O)(12) and H(2)O...(CH(4)O)(10)) containing one molecule of one component (methanol or water) and many (12, 10) molecules of the other component were considered. Møller-Plesset perturbation theory (MP2) was used in the calculations. Several representative cluster geometries were optimized, and nearest-neighbor interaction energies were calculated for the geometries obtained in the first step. The results of the calculations were compared to the available experimental information regarding the liquid methanol/water mixtures and to the molecular dynamics and Monte Carlo simulations, and good agreement was found. For the CH(4)O...(H(2)O)(12) cluster, it was shown that the molecules of water can be subdivided into two classes: (i) H bonded to the central methanol molecule and (ii) not H bonded to the central methanol molecule. As expected, these two classes exhibited striking energy differences. Although they are located almost the same distance from the carbon atom of the central methanol molecule, they possess very different intermolecular interaction energies with the central molecule. The H bonding constitutes a dominant factor in the hydration of methanol in dilute aqueous solutions. For the H(2)O...(CH(4)O)(10) cluster, it was shown that the central molecule of water has almost three H bonds with the methanol molecules; this result differs from those in the literature that concluded that the average number of H bonds between a central water molecule and methanol molecules in dilute solutions of

  1. Quantum Monte Carlo simulation of nanoscale MgH2 cluster thermodynamics.

    PubMed

    Wu, Zhigang; Allendorf, Mark D; Grossman, Jeffrey C

    2009-10-07

    We calculated the desorption energy of MgH(2) clusters using the highly accurate quantum Monte Carlo (QMC) approach, which can provide desorption energies with chemical accuracy (within approximately 1 kcal/mol) and therefore provides a valuable benchmark for such hydrogen-storage simulations. Compared with these QMC results, the most widely used density functional theory (DFT) computations (including a wide range of exchange-correlation functionals) cannot reach a consistent and suitable level of accuracy across the thermodynamically tunable range for MgH(2) clusters. Furthermore, our QMC calculations show that the DFT error depends substantially on cluster size. These results suggest that in simulating metal-hydride systems it is very important to apply accurate methods that go beyond traditional mean-field approaches as a benchmark of their performance for a given material, and QMC is an appealing method to provide such a benchmark due to its high level of accuracy and favorable scaling (N(3)) with the number of electrons.

  2. 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.

  3. 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; hide

    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.

  4. 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.

  5. "Quantized" Doping of Individual Colloidal Nanocrystals Using Size-Focused Metal Quantum Clusters.

    PubMed

    Santiago-González, Beatriz; Monguzzi, Angelo; Pinchetti, Valerio; Casu, Alberto; Prato, Mirko; Lorenzi, Roberto; Campione, Marcello; Chiodini, Norberto; Santambrogio, Carlo; Meinardi, Francesco; Manna, Liberato; Brovelli, Sergio

    2017-06-27

    The insertion of intentional impurities, commonly referred to as doping, into colloidal semiconductor quantum dots (QDs) is a powerful paradigm for tailoring their electronic, optical, and magnetic behaviors beyond what is obtained with size-control and heterostructuring motifs. Advancements in colloidal chemistry have led to nearly atomic precision of the doping level in both lightly and heavily doped QDs. The doping strategies currently available, however, operate at the ensemble level, resulting in a Poisson distribution of impurities across the QD population. To date, the synthesis of monodisperse ensembles of QDs individually doped with an identical number of impurity atoms is still an open challenge, and its achievement would enable the realization of advanced QD devices, such as optically/electrically controlled magnetic memories and intragap state transistors and solar cells, that rely on the precise tuning of the impurity states (i.e., number of unpaired spins, energy and width of impurity levels) within the QD host. The only approach reported to date relies on QD seeding with organometallic precursors that are intrinsically unstable and strongly affected by chemical or environmental degradation, which prevents the concept from reaching its full potential and makes the method unsuitable for aqueous synthesis routes. Here, we overcome these issues by demonstrating a doping strategy that bridges two traditionally orthogonal nanostructured material systems, namely, QDs and metal quantum clusters composed of a "magic number" of atoms held together by stable metal-to-metal bonds. Specifically, we use clusters composed of four copper atoms (Cu4) capped with d-penicillamine to seed the growth of CdS QDs in water at room temperature. The elemental analysis, performed by electrospray ionization mass spectrometry, X-ray fluorescence, and inductively coupled plasma mass spectrometry, side by side with optical spectroscopy and transmission electron microscopy

  6. 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

  7. 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.

  8. Hall effect in quantum critical charge-cluster glass

    PubMed Central

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

    2016-01-01

    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. PMID:27044081

  9. Detection of clusters of a rare disease over a large territory: performance of cluster detection methods.

    PubMed

    Goujon-Bellec, Stéphanie; Demoury, Claire; Guyot-Goubin, Aurélie; Hémon, Denis; Clavel, Jacqueline

    2011-10-04

    For many years, the detection of clusters has been of great public health interest. Several detection methods have been developed, the most famous of which is the circular scan method. The present study, which was conducted in the context of a rare disease distributed over a large territory (7675 cases registered over 17 years and located in 1895 units), aimed to evaluate the performance of several of the methods in realistic hot-spot cluster situations. All the methods considered aim to identify the most likely cluster area, i.e. the zone that maximizes the likelihood ratio function, among a set of cluster candidates. The circular and elliptic scan methods were developed to detect regularly shaped clusters. Four other methods that focus on irregularly shaped clusters were also considered (the flexible scan method, the genetic algorithm method, and the double connected and maximum linkage spatial scan methods). The power of the methods was evaluated via Monte Carlo simulations under 27 alternative scenarios that corresponded to three cluster population sizes (20, 45 and 115 expected cases), three cluster shapes (linear, U-shaped and compact) and three relative risk values (1.5, 2.0 and 3.0). Three situations emerged from this power study. All the methods failed to detect the smallest clusters with a relative risk lower than 3.0. The power to detect the largest cluster with relative risk of 1.5 was markedly better for all methods, but, at most, half of the true cluster was captured. For other clusters, either large or with the highest relative risk, the standard elliptic scan method appeared to be the best method to detect linear clusters, while the flexible scan method localized the U-shaped clusters more precisely than other methods. Large compact clusters were detected well by all methods, with better results for the circular and elliptic scan methods. The elliptic scan method and flexible scan method seemed the most able to detect clusters of a rare disease in a

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

    NASA Astrophysics Data System (ADS)

    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

    2015-12-01

    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.

  11. 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.

  12. 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.

  13. Integrated management of thesis using clustering method

    NASA Astrophysics Data System (ADS)

    Astuti, Indah Fitri; Cahyadi, Dedy

    2017-02-01

    Thesis is one of major requirements for student in pursuing their bachelor degree. In fact, finishing the thesis involves a long process including consultation, writing manuscript, conducting the chosen method, seminar scheduling, searching for references, and appraisal process by the board of mentors and examiners. Unfortunately, most of students find it hard to match all the lecturers' free time to sit together in a seminar room in order to examine the thesis. Therefore, seminar scheduling process should be on the top of priority to be solved. Manual mechanism for this task no longer fulfills the need. People in campus including students, staffs, and lecturers demand a system in which all the stakeholders can interact each other and manage the thesis process without conflicting their timetable. A branch of computer science named Management Information System (MIS) could be a breakthrough in dealing with thesis management. This research conduct a method called clustering to distinguish certain categories using mathematics formulas. A system then be developed along with the method to create a well-managed tool in providing some main facilities such as seminar scheduling, consultation and review process, thesis approval, assessment process, and also a reliable database of thesis. The database plays an important role in present and future purposes.

  14. 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.

  15. Noiseless signal shaping and cluster-state generation with a quantum memory cell

    NASA Astrophysics Data System (ADS)

    Manukhova, A. D.; Tikhonov, K. S.; Golubeva, T. Yu.; Golubev, Yu. M.

    2017-08-01

    In this article, we employ multimode radiation of a synchronously pumped optical parametric oscillator (SPOPO) to build a cluster state through a conversion on the base of a quantum memory cell. We demonstrate that by choosing an appropriate driving field we can ensure the effective writing of only one supermode from the entire set of the SPOPO squeezed supermodes. Further, by changing the driving field profile at the readout, we convert the time profile of the retrieved signal while maintaining its quantum state. We demonstrate the possibilities of using the presented scheme by the example of creating a four-mode linear cluster state of light.

  16. 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

  17. Research on palmprint identification method based on quantum algorithms.

    PubMed

    Li, Hui; 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%.

  18. Absence of exponential clustering in quantum Coulomb fluids

    NASA Astrophysics Data System (ADS)

    Alastuey, A.; Martin, Ph. A.

    1989-12-01

    We show that the quantum corrections to the classical correlations of a Coulomb fluid do not decay exponentially fast for all values of the thermodynamical parameters. Specifically, the ħ4 term in the Wigner-Kirkwood expansion of the equilibrium charge-charge correlations of the quantum one-component plasma is found to decay like ||r||-10. More generally, using functional integration, we present a diagrammatic representation of the ħ expansion of the correlations in a multicomponent fluid with a locally regularized Coulomb potential and Maxwell-Boltzmann statistics. The ħ2n terms are found to decay algebraically for all n>=2. Furthermore, an analysis of the hierarchy equations for the correlations provides upper bounds that are compatible with the findings of the perturbative expansion. Except for the monopole, all higher-order multipole sum rules do not hold, in general, in the quantum system. This violation of the multipole sum rules as well as the related algebraic tails are due to the intrinsic quantum fluctuations that prevent a perfect organization of the screening clouds. This phenomenon is illustrated in a simpler model where the large-distance correlations between two quantum particles embedded in a classical plasma can be exactly computed.

  19. 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.

  20. 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.

  1. Size specific emission in peptide capped gold quantum clusters with tunable photoswitching behavior.

    PubMed

    Baral, Abhishek; Basu, Kingshuk; Ghosh, Sirshendu; Bhattacharyya, Kalishankar; Roy, Subhasish; Datta, Ayan; Banerjee, Arindam

    2017-03-16

    Three different types of fluorescent gold clusters (namely blue, green and red emitting) have been prepared from a gold precursor (chloroauric acid) under moderate conditions in aqueous medium. A cysteine containing dipeptide has been used for the formation of these quantum clusters as this peptide molecule contains a thiol group in the side chain to cap these nascently formed clusters and the free amino and carboxylic moieties assist in water solubility. Thus, the clusters are also environmentally friendly as the capped peptide is made up of only naturally occurring protein amino acids. These clusters have been well characterized by using UV-visible, fluorescence, X-ray photoelectron spectroscopy (XPS)spectroscopy, matrix-assisted laser desorption ionization time-of-flight mass spectrometry (MALDI-TOF MS) and ultrahigh resolution field emission gun-transmission electron microscopy (UHR-FEG-TEM). Arrangements of gold atoms and their interaction with the corresponding ligands in three different fluorescent clusters have been predicted computationally. The excited state behavior of three different clusters has also been studied using time dependent density functional theory (TD-DFT). Time correlated single photon counting (TCSPC) and computational studies suggest intersystem crossing (S1 → T1) in the case of red-emitting Au23 clusters. Interestingly, these gold clusters exhibit semiconducting and photoswitching properties (Ion/Ioff), which are shown to be controlled by varying the size of these clusters. This holds future promise of using these gold cluster based nanomaterials for optoelectronic applications.

  2. Coupled-cluster methods for core-hole dynamics

    NASA Astrophysics Data System (ADS)

    Picon, Antonio; Cheng, Lan; Hammond, Jeff R.; Stanton, John F.; Southworth, Stephen H.

    2014-05-01

    Coupled cluster (CC) is a powerful numerical method used in quantum chemistry in order to take into account electron correlation with high accuracy and size consistency. In the CC framework, excited, ionized, and electron-attached states can be described by the equation of motion (EOM) CC technique. However, bringing CC methods to describe molecular dynamics induced by x rays is challenging. X rays have the special feature of interacting with core-shell electrons that are close to the nucleus. Core-shell electrons can be ionized or excited to a valence shell, leaving a core-hole that will decay very fast (e.g. 2.4 fs for K-shell of Ne) by emitting photons (fluorescence process) or electrons (Auger process). Both processes are a clear manifestation of a many-body effect, involving electrons in the continuum in the case of Auger processes. We review our progress of developing EOM-CC methods for core-hole dynamics. Results of the calculations will be compared with measurements on core-hole decays in atomic Xe and molecular XeF2. This work is funded by the Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy, under Contract No. DE-AC02-06CH11357.

  3. Hall effect in quantum critical charge-cluster glass

    DOE PAGES

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

    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

  4. Degenerate four-wave mixing from layered semiconductor clusters in the quantum size regime

    NASA Astrophysics Data System (ADS)

    Sarid, Dror; Rhee, Bum Ku; McGinnis, Brian P.; Sandroff, Claude J.

    1986-11-01

    We report the first measurement of the third-order nonlinear susceptibility χ(3) in layered semiconductor clusters exhibiting pronounced quantum size effects at room temperature. BiI3 clusters prepared in colloidal form in acetonitrile had a thickness of ≂7 Å and lateral dimensions between 60 and 90 Å. Using degenerate four-wave mixing, we observed that the conjugate pulses from the small and the large gratings had comparable intensities, verifying the electronic origin of the nonlinearity. The nonlinear susceptibility was found to be 2.3×10-11 esu for a colloid with a cluster volume fraction of 10-5.

  5. Rotational dynamics of CO solvated in small He clusters: a quantum Monte Carlo study.

    PubMed

    Cazzato, Paolo; Paolini, Stefano; Moroni, Saverio; Baroni, Stefano

    2004-05-15

    The rotational dynamics of CO single molecules solvated in small He clusters (CO @ HeN) has been studied using reptation quantum Monte Carlo simulations for cluster sizes up to N = 30. Our results are in good agreement with the rotovibrational features of the infrared spectrum recently determined for this system and provide a deep insight into the relation between the structure of the cluster and its dynamics. Simulations for large N also provide a prediction of the effective moment of inertia of CO in the He nanodroplet regime, which has not been measured so far.

  6. Quantum Monte Carlo methods for nuclear physics

    NASA Astrophysics Data System (ADS)

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

    2015-07-01

    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. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.

  7. Quantum Monte Carlo methods for nuclear physics

    DOE PAGES

    Carlson, J.; Gandolfi, S.; Pederiva, F.; ...

    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,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

  8. Quantum Monte Carlo methods for nuclear physics

    DOE PAGES

    Carlson, Joseph A.; Gandolfi, Stefano; Pederiva, Francesco; ...

    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

  9. 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.

  10. 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.

  11. 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.

  12. Quantum beam generations via the laser-cluster interactions

    NASA Astrophysics Data System (ADS)

    Fukuda, Yuji; Faenov, Anatoly; Pikuz, Tania; Tampo, Motonobu; Yogo, Akifumi; Kando, Masaki; Hayashi, Yukio; Kameshima, Takeshi; Homma, Takayuki; Pirozhkov, Alexander; Kato, Yoshiaki; Tajima, Toshiki; Daido, Hiroyuki; Bulanov, Sergei

    2008-11-01

    The novel soft X-ray light source using the supersonic expansion of the mixed gas of He and CO2, when irradiated by a femtosecond Ti:sapphire laser pulse, is observed to enhance the radiation of soft X-rays from the CO2 clusters. Using this soft X-ray emissions, nanostructure images of 100-nm thick Mo foils in a wide field of view (mm^2 scale) with high spatial resolution (800 nm) are obtained with high dynamic range LiF crystal detectors. We also demonstrate the acceleration of charged particles via the laser-cluster interactions.

  13. Quantum teleportation and information splitting via four-qubit cluster state and a Bell state

    NASA Astrophysics Data System (ADS)

    Ramírez, Marlon David González; Falaye, Babatunde James; Sun, Guo-Hua; Cruz-Irisson, M.; Dong, Shi-Hai

    2017-10-01

    Quantum teleportation provides a "bodiless" way of transmitting the quantum state from one object to another, at a distant location, using a classical communication channel and a previously shared entangled state. In this paper, we present a tripartite scheme for probabilistic teleportation of an arbitrary single qubit state, without losing the information of the state being teleported, via a fourqubit cluster state of the form | ϕ>1234 = α|0000>+ β|1010>+ γ|0101>- η|1111>, as the quantum channel, where the nonzero real numbers α, β, γ, and η satisfy the relation j αj2 + | β|2 + | γ|2 + | η|2 = 1. With the introduction of an auxiliary qubit with state |0>, using a suitable unitary transformation and a positive-operator valued measure (POVM), the receiver can recreate the state of the original qubit. An important advantage of the teleportation scheme demonstrated here is that, if the teleportation fails, it can be repeated without teleporting copies of the unknown quantum state, if the concerned parties share another pair of entangled qubit. We also present a protocol for quantum information splitting of an arbitrary two-particle system via the aforementioned cluster state and a Bell-state as the quantum channel. Problems related to security attacks were examined for both the cases and it was found that this protocol is secure. This protocol is highly efficient and easy to implement.

  14. Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem.

    PubMed

    Aguirre, Néstor F; Villarreal, Pablo; Delgado-Barrio, Gerardo; Mitrushchenkov, Alexander O; de Lara-Castells, María Pilar

    2013-07-07

    The Full-Configuration-Interaction Nuclear-Orbital (FCI-NO) approach [J. Chem. Phys., 2009, 131, 19401], as the implementation of the quantum-chemistry ansatz, is overviewed and applied to (He)N-Cl2(X) clusters (N≤ 4). The ground and excited states of both fermionic (3)He and bosonic (4)He [see also, J. Phys. Chem. Lett., 2012, 2, 2145] clusters are studied. It is shown that the FCI-NO approach allows us to overcome three main difficulties: (1) the Fermi-Dirac (Bose-Einstein) nuclear statistics; (2) the wide (highly anharmonic) amplitudes of the He-dopant and He-He motions; and (3) both the weakly attractive (long-range) and the strongly repulsive (short-range) interaction between the helium atoms. Special emphasis is placed on the dependence of the cluster properties on the number of helium atoms, and on the comparison between the two helium isotopes. In particular, we analyze the analogies between quantum rings comprising electrons and (3)He atoms. The synthetic vibro-rotational Raman spectra of Cl2(X) immersed in ((3,4)He)N clusters (N≤ 4) are discussed as a function of the cluster size and the nuclear statistics. It is shown that the Coriolis couplings play a key role in modifying the spectral dopant profile in (3)He. Finally, we point out possible directions for future research using the quantum-chemistry ansatz.

  15. New methods for quantum mechanical reaction dynamics

    SciTech Connect

    Thompson, Ward Hugh

    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 (L2) 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- can be a very useful method for obtaining detailed information about the neutral ABC potential energy surface, particularly if the ABC- geometry is similar to the transition state of the neutral ABC. Total and arrangement-selected photodetachment spectra are calculated for the H3O- system, providing information about the potential energy surface for the OH + H2 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

  16. Quantum dynamics of an excited alkali atom in a noble gas cluster: lithium attached to a helium cluster.

    PubMed

    Pacheco, Alexander B; Thorndyke, Brian; Reyes, Andrés; Micha, David A

    2007-12-28

    An alkali atom-noble gas cluster system is considered as a model for solvation effects in optical spectra, within a quantum-classical description based on the density operator of a many-atom system and its partial Wigner transform. This leads to an eikonal-time-dependent molecular orbital treatment suitable for a time-dependent description of the coupling of light emission and atom dynamics in terms of the time-dependent electric dipole of the whole system. As an application, we consider an optically excited lithium atom as the dopant in a helium cluster at 0.5 K. We describe the motions of the excited Li atom interacting with a cluster of He atoms and calculate the time-dependent electric dipole of the Li-He(99) system during the dynamics. The electronic Hamiltonian is taken as a sum of three-body Li-He diatomic potentials including electronic polarization and repulsion, with l-dependent atomic pseudopotentials for Li and He, while we use a modified pair potential for He-He. The calculations involve the coupling of 12 quantum states with 300 classical degrees of freedom. We present results for the dynamics and spectra of a Li atom interacting with a model cluster surface of He atoms and also interacting with a droplet of He. We have found that the Li atom is attracted or repulsed from the He surface, depending on the orientation of its 2p orbitals. The spectra and dynamics of Li inside and at the surface of a cluster are found to be strongly dependent on its electronic states, its velocity direction, and whether light is present during emission or not.

  17. 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.

  18. 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.

  19. 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.

  20. Versatile Formal Methods Applied to Quantum Information.

    SciTech Connect

    Witzel, Wayne; Rudinger, Kenneth Michael; Sarovar, Mohan

    2015-11-01

    Using a novel formal methods approach, we have generated computer-veri ed proofs of major theorems pertinent to the quantum phase estimation algorithm. This was accomplished using our Prove-It software package in Python. While many formal methods tools are available, their practical utility is limited. Translating a problem of interest into these systems and working through the steps of a proof is an art form that requires much expertise. One must surrender to the preferences and restrictions of the tool regarding how mathematical notions are expressed and what deductions are allowed. Automation is a major driver that forces restrictions. Our focus, on the other hand, is to produce a tool that allows users the ability to con rm proofs that are essentially known already. This goal is valuable in itself. We demonstrate the viability of our approach that allows the user great exibility in expressing state- ments and composing derivations. There were no major obstacles in following a textbook proof of the quantum phase estimation algorithm. There were tedious details of algebraic manipulations that we needed to implement (and a few that we did not have time to enter into our system) and some basic components that we needed to rethink, but there were no serious roadblocks. In the process, we made a number of convenient additions to our Prove-It package that will make certain algebraic manipulations easier to perform in the future. In fact, our intent is for our system to build upon itself in this manner.

  1. Study of molecular vibration by coupled cluster method: Bosonic approach

    NASA Astrophysics Data System (ADS)

    Banik, Subrata; Pal, Sourav; Prasad, M. Durga

    2015-01-01

    The vibrational coupled cluster method in bosonic representation is formulated to describe the molecular anharmonic vibrational spectra. The vibrational coupled cluster formalism is based on Watson Hamiltonian in normal coordinates. The vibrational excited states are described using coupled cluster linear response theory (CCLRT). The quality of the coupled cluster wave function is analyzed. Specifically, the mean displacement values of the normal coordinates and expectation values of the square of the normal coordinates of different vibrational states are calculated. A good agreement between the converged full CI results and coupled cluster results is found for the lower lying vibrational states.

  2. Carbon quantum dots and a method of making the same

    DOEpatents

    Zidan, Ragaiy; Teprovich, Joseph A.; Washington, Aaron L.

    2017-08-22

    The present invention is directed to a method of preparing a carbon quantum dot. The carbon quantum dot can be prepared from a carbon precursor, such as a fullerene, and a complex metal hydride. The present invention also discloses a carbon quantum dot made by reacting a carbon precursor with a complex metal hydride and a polymer containing a carbon quantum dot made by reacting a carbon precursor with a complex metal hydride.

  3. Protoribosome by quantum kernel energy method.

    PubMed

    Huang, Lulu; Krupkin, Miri; Bashan, Anat; Yonath, Ada; Massa, Lou

    2013-09-10

    Experimental evidence suggests the existence of an RNA molecular prebiotic entity, called by us the "protoribosome," which may have evolved in the RNA world before evolution of the genetic code and proteins. This vestige of the RNA world, which possesses all of the capabilities required for peptide bond formation, seems to be still functioning in the heart of all of the contemporary ribosome. Within the modern ribosome this remnant includes the peptidyl transferase center. Its highly conserved nucleotide sequence is suggestive of its robustness under diverse environmental conditions, and hence on its prebiotic origin. Its twofold pseudosymmetry suggests that this entity could have been a dimer of self-folding RNA units that formed a pocket within which two activated amino acids might be accommodated, similar to the binding mode of modern tRNA molecules that carry amino acids or peptidyl moieties. Using quantum mechanics and crystal coordinates, this work studies the question of whether the putative protoribosome has properties necessary to function as an evolutionary precursor to the modern ribosome. The quantum model used in the calculations is density functional theory--B3LYP/3-21G*, implemented using the kernel energy method to make the computations practical and efficient. It occurs that the necessary conditions that would characterize a practicable protoribosome--namely (i) energetic structural stability and (ii) energetically stable attachment to substrates--are both well satisfied.

  4. A graph clustering method for community detection in complex networks

    NASA Astrophysics Data System (ADS)

    Zhou, HongFang; Li, Jin; Li, JunHuai; Zhang, FaCun; Cui, YingAn

    2017-03-01

    Information mining from complex networks by identifying communities is an important problem in a number of research fields, including the social sciences, biology, physics and medicine. First, two concepts are introduced, Attracting Degree and Recommending Degree. Second, a graph clustering method, referred to as AR-Cluster, is presented for detecting community structures in complex networks. Third, a novel collaborative similarity measure is adopted to calculate node similarities. In the AR-Cluster method, vertices are grouped together based on calculated similarity under a K-Medoids framework. Extensive experimental results on two real datasets show the effectiveness of AR-Cluster.

  5. 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.

  6. Quantum-classical simulation of electron localization in negatively charged methanol clusters.

    PubMed

    Mones, Letif; Rossky, Peter J; Turi, László

    2011-08-28

    A series of quantum molecular dynamics simulations have been performed to investigate the energetic, structural, dynamic, and spectroscopic properties of methanol cluster anions, [(CH(3)OH)(n)](-), (n = 50-500). Consistent with the inference from photo-electron imaging experiments, we find two main localization modes of the excess electron in equilibrated methanol clusters at ∼200 K. The two different localization patterns have strikingly different physical properties, consistent with experimental observations, and are manifest in comparable cluster sizes to those observed. Smaller clusters (n ≤ 128) tend to localize the electron in very weakly bound, diffuse electronic states on the surface of the cluster, while in larger ones the electron is stabilized in solvent cavities, in compact interior-bound states. The interior states exhibit properties that largely resemble and smoothly extrapolate to those simulated for a solvated electron in bulk methanol. The surface electronic states of methanol cluster anions are significantly more weakly bound than the surface states of the anionic water clusters. The key source of the difference is the lack of stabilizing free hydroxyl groups on a relaxed methanol cluster surface. We also provide a mechanistic picture that illustrates the essential role of the interactions of the excess electron with the hydroxyl groups in the dynamic process of the transition of the electron from surface-bound states to interior-bound states.

  7. 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...

  8. 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...

  9. Experimental realization of one-way quantum computing with two-photon four-qubit cluster states.

    PubMed

    Chen, Kai; Li, Che-Ming; Zhang, Qiang; Chen, Yu-Ao; Goebel, Alexander; Chen, Shuai; Mair, Alois; Pan, Jian-Wei

    2007-09-21

    We report an experimental realization of one-way quantum computing on a two-photon four-qubit cluster state. This is accomplished by developing a two-photon cluster state source entangled both in polarization and spatial modes. With this special source, we implemented a highly efficient Grover's search algorithm and high-fidelity two-qubit quantum gates. Our experiment demonstrates that such cluster states could serve as an ideal source and a building block for rapid and precise optical quantum computation.

  10. An answer checking method for quantum annealers

    NASA Astrophysics Data System (ADS)

    Perera, Dilina; Novotny, M. A.

    2016-09-01

    We present a generic approach for checking the validity of the solutions returned by quantum annealing devices to aid in the analysis of whether the solution is the true ground state of the desired problem. The underlying principle is to embed a mirrored graph G' of the original graph G, and connect the two graphs via strong ferromagnetic/antiferromagnetic couplings that span across the mirror plane. This allows one to dismiss solutions that do not agree with the underlying mirror symmetry inherent to the true ground state of the composite graph. Using a 1000 qubit D-Wave 2X device, we demonstrate this method by applying it to spin glass problems defined on the device's native Chimera architecture.

  11. 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.

  12. Recommender engine for continuous-time quantum Monte Carlo methods.

    PubMed

    Huang, Li; Yang, Yi-Feng; Wang, Lei

    2017-03-01

    Recommender systems play an essential role in the modern business world. They recommend favorable items such as books, movies, and search queries to users based on their past preferences. Applying similar ideas and techniques to Monte Carlo simulations of physical systems boosts their efficiency without sacrificing accuracy. Exploiting the quantum to classical mapping inherent in the continuous-time quantum Monte Carlo methods, we construct a classical molecular gas model to reproduce the quantum distributions. We then utilize powerful molecular simulation techniques to propose efficient quantum Monte Carlo updates. The recommender engine approach provides a general way to speed up the quantum impurity solvers.

  13. Recommender engine for continuous-time quantum Monte Carlo methods

    NASA Astrophysics Data System (ADS)

    Huang, Li; Yang, Yi-feng; Wang, Lei

    2017-03-01

    Recommender systems play an essential role in the modern business world. They recommend favorable items such as books, movies, and search queries to users based on their past preferences. Applying similar ideas and techniques to Monte Carlo simulations of physical systems boosts their efficiency without sacrificing accuracy. Exploiting the quantum to classical mapping inherent in the continuous-time quantum Monte Carlo methods, we construct a classical molecular gas model to reproduce the quantum distributions. We then utilize powerful molecular simulation techniques to propose efficient quantum Monte Carlo updates. The recommender engine approach provides a general way to speed up the quantum impurity solvers.

  14. Hydrogen storage in magnesium clusters: quantum chemical study.

    PubMed

    Wagemans, Rudy W P; van Lenthe, Joop H; de Jongh, Petra E; van Dillen, A Jos; de Jong, Krijn P

    2005-11-30

    Magnesium hydride is cheap and contains 7.7 wt % hydrogen, making it one of the most attractive hydrogen storage materials. However, thermodynamics dictate that hydrogen desorption from bulk magnesium hydride only takes place at or above 300 degrees C, which is a major impediment for practical application. A few results in the literature, related to disordered materials and very thin layers, indicate that lower desorption temperatures are possible. We systematically investigated the effect of crystal grain size on the thermodynamic stability of magnesium and magnesium hydride, using ab initio Hartree-Fock and density functional theory calculations. Also, the stepwise desorption of hydrogen was followed in detail. As expected, both magnesium and magnesium hydride become less stable with decreasing cluster size, notably for clusters smaller than 20 magnesium atoms. However, magnesium hydride destabilizes more strongly than magnesium. As a result, the hydrogen desorption energy decreases significantly when the crystal grain size becomes smaller than approximately 1.3 nm. For instance, an MgH2 crystallite size of 0.9 nm corresponds to a desorption temperature of only 200 degrees C. This predicted decrease of the hydrogen desorption temperature is an important step toward the application of Mg as a hydrogen storage material.

  15. 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.

  16. 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.

  17. Correlating structure and fluorescence dynamics of quantum dot clusters using super-resolution imaging

    NASA Astrophysics Data System (ADS)

    Ryan, Duncan P.; Goodwin, Peter M.; Sheehan, Chris J.; Whitcomb, Kevin J.; Gelfand, Martin P.; Van Orden, Alan

    2016-02-01

    Clusters of quantum dots exhibit fluorescent behavior that differs from that of individual particles. Bulk measurements involving a large number of particles obscure these dynamics. Synthesizing clusters with 5-10 particles enables the study of collective behavior where single-molecule fluorescence techniques can be applied. Super-resolution microscopy of these clusters correlated with SEM imaging reveals the influence of geometry and structure on emission dynamics. Signatures of energy transfer can be seen in the form of enhanced blinking. Motion of the emission center of the cluster is tracked, made possible by the independent blinking events of the individual particles. Discrete steps in the localization are observed as random switching between various on/off configurations moves the location of the emission center.

  18. Probing dynamic fluorescence properties of single and clustered quantum dots toward quantitative biomedical imaging of cells.

    PubMed

    Kang, Hyeong-Gon; Tokumasu, Fuyuki; Clarke, Matthew; Zhou, Zhenping; Tang, Jianyong; Nguyen, Tinh; Hwang, Jeeseong

    2010-01-01

    We present results on the dynamic fluorescence properties of bioconjugated nanocrystals or quantum dots (QDs) in different chemical and physical environments. A variety of QD samples was prepared and compared: isolated individual QDs, QD aggregates, and QDs conjugated to other nanoscale materials, such as single-wall carbon nanotubes (SWCNTs) and human erythrocyte plasma membrane proteins. We discuss plausible scenarios to explain the results obtained for the fluorescence characteristics of QDs in these samples, especially for the excitation time-dependent fluorescence emission from clustered QDs. We also qualitatively demonstrate enhanced fluorescence emission signals from clustered QDs and deduce that the band 3 membrane proteins in erythrocytes are clustered. This approach is promising for the development of QD-based quantitative molecular imaging techniques for biomedical studies involving biomolecule clustering.

  19. Matrix IR spectra and quantum-chemical calculations of the products of small nickel cluster interactions with water molecules

    NASA Astrophysics Data System (ADS)

    Serebrennikov, L. V.; Dalvyatshin, D. I.; Golovkin, A. V.

    2010-12-01

    Reactions of Ni n clusters with water molecules were studied by IR spectroscopy in inert matrices and quantum chemistry methods. The geometric configurations, total energies, and vibrational frequencies of all the possible Ni2(H2O) and Ni3(H2O) isomers were calculated. For both systems, the main minima and transition states were found. Water was shown to dissociate to hydrogen and hydroxyl in the reactions, and, in all the complexes formed, hydrogen is situated in the bridge position on the Ni-Ni bond.

  20. 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.

  1. Membership determination of open cluster with parametric method: cross entropy

    NASA Astrophysics Data System (ADS)

    Khoirul Fitriana, Itsna; Ikbal Arifiyanto, M.

    2016-11-01

    Stellar open clusters are useful for studying the structure and evolution of Galaxy. Determination of the open cluster members can be viewed from their kinematics: proper motion and radial velocity. It is because the star cluster members will have a motion in the same direction, towards a convergent point. Parametric method with a double elliptic bivariate gaussian function which contains 11 parameters is used as a model of the proper motion distribution. The value of these parameters are determined numerically by cross entropy method. This method is a method of data fitting using the likelihood function whose value is maximized to get the proper parameters. This method solves the problem of determining the initial value that is often difficult to determine in other numerical methods. There are four open clusters which we have analysed: NGC 2244, ASCC 100, NGC 5168, and NGC 2169. The resulting of proper motion parameters of this method matches the parameters in the literature.

  2. Progeny Clustering: A Method to Identify Biological Phenotypes

    PubMed Central

    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

  3. Nonlinear model-based method for clustering periodically expressed genes.

    PubMed

    Tian, Li-Ping; Liu, Li-Zhi; Zhang, Qian-Wei; Wu, Fang-Xiang

    2011-01-01

    Clustering periodically expressed genes from their time-course expression data could help understand the molecular mechanism of those biological processes. In this paper, we propose a nonlinear model-based clustering method for periodically expressed gene profiles. As periodically expressed genes are associated with periodic biological processes, the proposed method naturally assumes that a periodically expressed gene dataset is generated by a number of periodical processes. Each periodical process is modelled by a linear combination of trigonometric sine and cosine functions in time plus a Gaussian noise term. A two stage method is proposed to estimate the model parameter, and a relocation-iteration algorithm is employed to assign each gene to an appropriate cluster. A bootstrapping method and an average adjusted Rand index (AARI) are employed to measure the quality of clustering. One synthetic dataset and two biological datasets were employed to evaluate the performance of the proposed method. The results show that our method allows the better quality clustering than other clustering methods (e.g., k-means) for periodically expressed gene data, and thus it is an effective cluster analysis method for periodically expressed gene data.

  4. Hydrocarbon adsorption on gold clusters: Experiment and quantum chemical modeling

    NASA Astrophysics Data System (ADS)

    Lanin, S. N.; Pichugina, D. A.; Shestakov, A. F.; Smirnov, V. V.; Nikolaev, S. A.; Lanina, K. S.; Vasil'Kov, A. Yu.; Zung, Fam Tien; Beletskaya, A. V.

    2010-12-01

    Heats of adsorption Q of n-alkanes C6-C9 on ZrO2 modified with gold and nickel nanoparticles were determined experimentally. The Q values were found to be higher on average by 7 kJ/mol on the modified samples as compared to the pure support. Density functional theory with the PBE functional and the pseudopotential for gold effectively allowing for relativistic corrections was used to model the adsorption of saturated hydrocarbons on Au and Au + Ni, as exemplified by the interaction of alkanes C1-C3 with Au m , Au m - 1Ni ( m = 3, 4, 5) clusters as well as the interaction of C1-C8 with Au20. Based on the calculation results, the probable coordination centers of alkanes on nanoparticle surfaces were found to be vertices and edges, whereas face localization was less probable.

  5. Formation of fe cluster superlattice in a metal-organic quantum-box network.

    PubMed

    Pivetta, Marina; Pacchioni, Giulia E; Schlickum, Uta; Barth, Johannes V; Brune, Harald

    2013-02-22

    We report on the self-assembly of Fe adatoms on a Cu(111) surface that is patterned by a metal-organic honeycomb network, formed by coordination of dicarbonitrile pentaphenyl molecules with Cu adatoms. Fe atoms landing on the metal surface are mobile and steered by the quantum confinement of the surface state electrons towards the center of the network hexagonal cavities. In cavities hosting more than one Fe, preferential interatomic distances are observed. The adatoms in each hexagon aggregate into a single cluster upon gentle annealing. These clusters are again centered in the cavities and their size is discerned by their distinct apparent heights.

  6. 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.

  7. The smart cluster method. Adaptive earthquake cluster identification and analysis in strong seismic regions

    NASA Astrophysics Data System (ADS)

    Schaefer, Andreas M.; Daniell, James E.; Wenzel, Friedemann

    2017-07-01

    Earthquake clustering is an essential part of almost any statistical analysis of spatial and temporal properties of seismic activity. 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 for probabilistic seismic hazard assessment. This study introduces the Smart Cluster Method (SCM), a new methodology to identify earthquake clusters, which uses an adaptive point process for spatio-temporal cluster identification. It utilises the magnitude-dependent spatio-temporal earthquake density to adjust the search properties, subsequently analyses the identified clusters to determine directional variation 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 sequence, a reclassification procedure is applied to disassemble subsequent ruptures using near-field searches, nearest neighbour classification and temporal splitting. The method is capable of identifying and classifying earthquake clusters in space and time. It has been tested and validated using earthquake data from California and New Zealand. A total of more than 1500 clusters have been found in both regions since 1980 with M m i n = 2.0. Utilising the knowledge of cluster classification, the method has been adjusted to provide an earthquake declustering algorithm, which has been compared to existing methods. Its performance is comparable to established methodologies. The analysis of earthquake clustering statistics lead to various new and updated correlation functions, e.g. for ratios between mainshock and strongest aftershock and general aftershock activity metrics.

  8. The smart cluster method - Adaptive earthquake cluster identification and analysis in strong seismic regions

    NASA Astrophysics Data System (ADS)

    Schaefer, Andreas M.; Daniell, James E.; Wenzel, Friedemann

    2017-03-01

    Earthquake clustering is an essential part of almost any statistical analysis of spatial and temporal properties of seismic activity. 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 for probabilistic seismic hazard assessment. This study introduces the Smart Cluster Method (SCM), a new methodology to identify earthquake clusters, which uses an adaptive point process for spatio-temporal cluster identification. It utilises the magnitude-dependent spatio-temporal earthquake density to adjust the search properties, subsequently analyses the identified clusters to determine directional variation 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 sequence, a reclassification procedure is applied to disassemble subsequent ruptures using near-field searches, nearest neighbour classification and temporal splitting. The method is capable of identifying and classifying earthquake clusters in space and time. It has been tested and validated using earthquake data from California and New Zealand. A total of more than 1500 clusters have been found in both regions since 1980 with M m i n = 2.0. Utilising the knowledge of cluster classification, the method has been adjusted to provide an earthquake declustering algorithm, which has been compared to existing methods. Its performance is comparable to established methodologies. The analysis of earthquake clustering statistics lead to various new and updated correlation functions, e.g. for ratios between mainshock and strongest aftershock and general aftershock activity metrics.

  9. 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.

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

    NASA Astrophysics Data System (ADS)

    Ibishi, A. I.

    2005-05-01

    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.

  11. An efficient controlled quantum secure direct communication and authentication by using four particle cluster states

    NASA Astrophysics Data System (ADS)

    Nanvakenari, Milad; Houshmand, Monireh

    In this paper, a three-party controlled quantum secure direct communication and authentication (QSDCA) protocol is proposed by using four particle cluster states via a quantum one-time pad and local unitary operations. In the present scheme, only under the permission of the controller, the sender and the receiver can implement secure direct communication successfully. But under any circumstances, Charlie cannot obtain the secret message. Eavesdropping detection and identity authentication are achieved with the help of the previously shared reusable base identity strings of users. This protocol is unconditionally secure in both ideal and practical noisy cases. In one transmission, a qubit of each four particle cluster state is used as controller’s permission and the same qubit with another qubit are used to recover two classical bits of information. In the proposed scheme, the efficiency is improved compared with the previous works.

  12. Nonperturbative linked-cluster expansions in long-range ordered quantum systems

    NASA Astrophysics Data System (ADS)

    Ixert, Dominik; Schmidt, Kai Phillip

    2016-11-01

    We introduce a generic scheme to perform nonperturbative linked cluster expansions in long-range ordered quantum phases. Clusters are considered to be surrounded by an ordered reference state leading to effective edge fields in the exact diagonalization on clusters, which break the associated symmetry of the ordered phase. Two approaches, based either on a self-consistent solution of the order parameter or on minimal sensitivity with respect to the ground-state energy per site, are formulated to find the optimal edge field in each NLCE order. Furthermore, we investigate the scaling behavior of the NLCE data sequences towards the infinite-order limit. We apply our scheme to gapped and gapless ordered phases of XXZ Heisenberg models on various lattices and for spins 1/2 and 1 using several types of cluster expansions ranging from a full-graph decomposition, rectangular clusters, up to more symmetric square clusters. It is found that the inclusion of edge fields allows to regularize nonperturbative linked-cluster expansions in ordered phases yielding convergent data sequences. This includes the long-range spin-ordered ground state of the spin-1/2 and spin-1 Heisenberg model on the square and triangular lattice as well as the trimerized valence bond crystal of the spin-1 Heisenberg model on the kagome lattice.

  13. Computer-aided cluster expansion: An efficient algebraic approach for open quantum many-particle systems

    NASA Astrophysics Data System (ADS)

    Foerster, A.; Leymann, H. A. M.; Wiersig, J.

    2017-03-01

    We introduce an equation of motion approach that allows for an approximate evaluation of the time evolution of a quantum system, where the algebraic work to derive the equations of motion is done by the computer. The introduced procedures offer a variety of different types of approximations applicable for finite systems with strong coupling as well as for arbitrary large systems where augmented mean-field theories like the cluster expansion can be applied.

  14. Bidirectional Controlled Quantum Information Transmission by Using a Five-Qubit Cluster State

    NASA Astrophysics Data System (ADS)

    Sang, Zhi-wen

    2017-08-01

    We demonstrate that an entangled five-qubit cluster state can be used to realize the deterministic bidirectional controlled quantum information transmission by performing only Bell-state measurement and single-qubit measurements. In our protocol, Alice can teleport an arbitrary unknown single-qubit state to Bob and at the same time Bob can remotely prepare an arbitrary known single-qubit state for Alice via the control of the supervisor Charlie.

  15. 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.

  16. Object-Oriented Image Clustering Method Using UAS Photogrammetric Imagery

    NASA Astrophysics Data System (ADS)

    Lin, Y.; Larson, A.; Schultz-Fellenz, E. S.; Sussman, A. J.; Swanson, E.; Coppersmith, R.

    2016-12-01

    Unmanned Aerial Systems (UAS) have been used widely as an imaging modality to obtain remotely sensed multi-band surface imagery, and are growing in popularity due to their efficiency, ease of use, and affordability. Los Alamos National Laboratory (LANL) has employed the use of UAS for geologic site characterization and change detection studies at a variety of field sites. The deployed UAS equipped with a standard visible band camera to collect imagery datasets. Based on the imagery collected, we use deep sparse algorithmic processing to detect and discriminate subtle topographic features created or impacted by subsurface activities. In this work, we develop an object-oriented remote sensing imagery clustering method for land cover classification. To improve the clustering and segmentation accuracy, instead of using conventional pixel-based clustering methods, we integrate the spatial information from neighboring regions to create super-pixels to avoid salt-and-pepper noise and subsequent over-segmentation. To further improve robustness of our clustering method, we also incorporate a custom digital elevation model (DEM) dataset generated using a structure-from-motion (SfM) algorithm together with the red, green, and blue (RGB) band data for clustering. In particular, we first employ an agglomerative clustering to create an initial segmentation map, from where every object is treated as a single (new) pixel. Based on the new pixels obtained, we generate new features to implement another level of clustering. We employ our clustering method to the RGB+DEM datasets collected at the field site. Through binary clustering and multi-object clustering tests, we verify that our method can accurately separate vegetation from non-vegetation regions, and are also able to differentiate object features on the surface.

  17. 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

  18. Clustering PPI data by combining FA and SHC method.

    PubMed

    Lei, Xiujuan; Ying, Chao; Wu, Fang-Xiang; Xu, Jin

    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.

  19. QUANTUM CALCULATIONS OF ENERGETICS OF RHENIUM CLUSTERS IN TUNGSTEN

    SciTech Connect

    Setyawan, Wahyu; Nandipati, Giridhar; Roche, Kenneth J.; Kurtz, Richard J.; Wirth, Brian D.

    2015-09-22

    Density functional theory was employed to explore the energetic properties of clusters up to size 2 of Re in W. While WW<111> is the most stable intrinsic dumbbell, ReW<110> is more stable than ReW<111>. However, when they are trapped by a substitutional Re (Re_s), ReW<111> becomes more stable than ReW<110>. In this case, the most stable configuration forms a ReWRe crowdion with the W atom in between the Re atoms. Simulations of a ReW[111] (dumbbell’s vector is from Re to W) approaching a Re_s along [111] indicate that the binding energy decreases from 0.83 eV at the first nearest neighbor (NN1) to 0.10 eV at NN3 and ~0 at NN4. In addition, while ReW<111> and ReW<110> are stable near a Re_s at NN1, the ReW<100> instantaneously rotates toward ReW<111>.

  20. Minimal Model of Quantum Kinetic Clusters for the Energy-Transfer Network of a Light-Harvesting Protein Complex.

    PubMed

    Wu, Jianlan; Tang, Zhoufei; Gong, Zhihao; Cao, Jianshu; Mukamel, Shaul

    2015-04-02

    The energy absorbed in a light-harvesting protein complex is often transferred collectively through aggregated chromophore clusters. For population evolution of chromophores, the time-integrated effective rate matrix allows us to construct quantum kinetic clusters quantitatively and determine the reduced cluster-cluster transfer rates systematically, thus defining a minimal model of energy-transfer kinetics. For Fenna-Matthews-Olson (FMO) and light-havrvesting complex II (LCHII) monomers, quantum Markovian kinetics of clusters can accurately reproduce the overall energy-transfer process in the long-time scale. The dominant energy-transfer pathways are identified in the picture of aggregated clusters. The chromophores distributed extensively in various clusters can assist a fast and long-range energy transfer.

  1. 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

  2. Superconducting Pairing Correlations near a Kondo-destruction Quantum Critical Point in Cluster Impurity Models

    NASA Astrophysics Data System (ADS)

    Cai, Ang; Pixley, Jedediah; Si, Qimiao

    Heavy fermion metals represent a canonical system to study superconductivity driven by quantum criticality. We are particularly motivated by the properties of CeRhIn5, which shows the characteristic features of a Kondo destruction quantum critical point (QCP) in its normal state, and has one of the highest Tc's among the heavy fermion superconductors. As a first step to study this problem within a cluster-EDMFT approach, we analyze a four-site Anderson impurity model with the antiferromagnetic spin component of the cluster coupled to a sub-Ohmic bosonic bath. We find a QCP that belongs to the same universality class as the single-site Bose-Fermi Anderson model. Together with previous work on a two-site model, our result suggests that the Kondo destruction QCP is robust as cluster size increases. More importantly, we are able to calculate the d-wave pairing susceptibility, which we find to be enhanced near the QCP. Using this model as the effective cluster model of the periodic Anderson model, we are also able to study the superconducting pairing near the Kondo-destruction QCP of the lattice model; preliminary results will be presented.

  3. 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

  4. 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

  5. Controlled placement of colloidal quantum dots in sub-15 nm clusters

    NASA Astrophysics Data System (ADS)

    Manfrinato, Vitor R.; Wanger, Darcy D.; Strasfeld, David B.; Han, Hee-Sun; Marsili, Francesco; Arrieta, Jose P.; Mentzel, Tamar S.; Bawendi, Moungi G.; Berggren, Karl K.

    2013-03-01

    We demonstrated a technique to control the placement of 6 nm-diameter CdSe and 5 nm-diameter CdSe/CdZnS colloidal quantum dots (QDs) through electron-beam lithography. This QD-placement technique resulted in an average of three QDs in each cluster, and 87% of the templated sites were occupied by at least one QD. These QD clusters could be in close proximity to one another, with a minimum separation of 12 nm. Photoluminescence measurements of the fabricated QD clusters showed intermittent photoluminescence, which indicates that the QDs were optically active after the fabrication process. This optimized top-down lithographic process is a step towards the integration of individual QDs in optoelectronic and nano-optical systems.

  6. Controlled placement of colloidal quantum dots in sub-15 nm clusters.

    PubMed

    Manfrinato, Vitor R; Wanger, Darcy D; Strasfeld, David B; Han, Hee-Sun; Marsili, Francesco; Arrieta, Jose P; Mentzel, Tamar S; Bawendi, Moungi G; Berggren, Karl K

    2013-03-29

    We demonstrated a technique to control the placement of 6 nm-diameter CdSe and 5 nm-diameter CdSe/CdZnS colloidal quantum dots (QDs) through electron-beam lithography. This QD-placement technique resulted in an average of three QDs in each cluster, and 87% of the templated sites were occupied by at least one QD. These QD clusters could be in close proximity to one another, with a minimum separation of 12 nm. Photoluminescence measurements of the fabricated QD clusters showed intermittent photoluminescence, which indicates that the QDs were optically active after the fabrication process. This optimized top-down lithographic process is a step towards the integration of individual QDs in optoelectronic and nano-optical systems.

  7. 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.

  8. Structural and quantum properties of van der Waals cluster near the unitary regime

    NASA Astrophysics Data System (ADS)

    Lekala, M. L.; Chakrabarti, B.; Haldar, S. K.; Roy, R.; Rampho, G. J.

    2017-07-01

    We study the structural and several quantum properties of three-dimensional bosonic cluster interacting through van der Waals potential at large scattering length. We use Faddeev-type decomposition of the many-body wave function which includes all possible two-body correlations. At large scattering length, we observe spatially extended states which exhibit the exponential dependence on the state number. The cluster ground state energy shows universal nature at large negative scattering length. We also find the existence of generalized Tjon lines for N-body clusters. Signature of universal behaviour of weakly bound clusters can be observed in experiments of ultracold Bose gases. We also study the spectral statistics of the system. We calculate both the short-range fluctuation and long-range correlation and observe semi-Poisson distribution which interpolates the Gaussian Orthogonal Ensemble (GOE) and Poisson statistics of random matrix theory. It indicates that the van der Waal cluster near the unitary becomes highly complex and correlated. However additional study of P (r) distribution (without unfolding of energy spectrum) reveals the possibility of chaos for larger cluster.

  9. 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.

  10. REVIEWS OF TOPICAL PROBLEMS: Hadron clusters and half-dressed particles in quantum field theory

    NASA Astrophysics Data System (ADS)

    Feĭnberg, E. L.

    1980-10-01

    Accelerator experiments show that multiple production of hadrons in high-energy collisions of particles involves the formation of unstable intermediate entities, which subsequently decay into the final hadrons. These entities are apparently not only the comparatively light resonances with which we are already familiar but also heavy nonresonant clusters (with a mass above 2-5 GeV). The cluster concept was introduced previously in cosmic-ray physics, under the name "fireballs". To determine what these clusters are from the standpoint of quantum field theory, a detailed and thorough analysis is made of some analogous processes in quantum electrodynamics which are amenable to calculation. The QED analogs of the nonresonant clusters are "half-dressed" electrons and heavy photons. The half-dressed electrons decay into photons and electrons and are completely observable entities, whose interaction properties distinguish them from dressed electrons. In other words, the nonresonant particles are generally off-shell particles (the excursion from the mass shell is in the timelike direction). The assumption that hadron clusters are only resonances would be equivalent to a very specialized assumption regarding the nature of the spectral function of the hadron propagator; it would be different from that in electrodynamics, where the spectral function can be calculated. Nonresonant hadron clusters thus fit naturally into hadron field theory and are nonequilibrium hadrons far from the mass shell in the timelike direction. (In certain cases, their structural distortion is of the same nature as that of a half-dressed electron, so that this term can be conventionally applied to them as well.

  11. 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.

  12. An Automated Method for Characterizing the Relaxedness of Galaxy Clusters

    SciTech Connect

    George, Matt; /Harvard Coll. Observ. /SLAC

    2005-12-15

    Relaxed galaxy clusters are useful tools for probing cosmological parameters like the gas mass fraction of the universe. Selecting relaxed clusters for this purpose can be a time-consuming and subjective task, so we present methods to automate parts of the process. We fit elliptical isophotes to a diverse sample of Chandra cluster data and summarize other methods for quantifying relaxedness which will be included in future work. Analysis of the results of tests from isophote fitting, combined with numerical simulations of cluster structures and comparison to previous classifications will allow us to formulate criteria for selection of relaxed clusters. We find that they tend to have core radii less than approximately 60 kpc from King model fits, shifts in isophote centroids of less than 25 kpc over a range in semi-major axes of several hundred kpc, and significantly greater surface brightness profile gradients within 30 kpc of their cores than unrelaxed clusters. These criteria will help with future cosmological work as larger amounts of cluster data are taken and need objective classification.

  13. A new method to prepare colloids of size-controlled clusters from a matrix assembly cluster source

    NASA Astrophysics Data System (ADS)

    Cai, Rongsheng; Jian, Nan; Murphy, Shane; Bauer, Karl; Palmer, Richard E.

    2017-05-01

    A new method for the production of colloidal suspensions of physically deposited clusters is demonstrated. A cluster source has been used to deposit size-controlled clusters onto water-soluble polymer films, which are then dissolved to produce colloidal suspensions of clusters encapsulated with polymer molecules. This process has been demonstrated using different cluster materials (Au and Ag) and polymers (polyvinylpyrrolidone, polyvinyl alcohol, and polyethylene glycol). Scanning transmission electron microscopy of the clusters before and after colloidal dispersion confirms that the polymers act as stabilizing agents. We propose that this method is suitable for the production of biocompatible colloids of ultraprecise clusters.

  14. The Complementary Use of Cluster and Factor Analysis Methods.

    ERIC Educational Resources Information Center

    Gorman, Bernard S.; Primavera, Louis H.

    1983-01-01

    Factor and cluster analyses are distinctly different multivariate procedures with different goals. However, when used in a complementary fashion, each set of methods can be used to enhance the interpretation of results found in the other set of methods. Simple examples illustrating the joint use of the methods are provided. (Author)

  15. 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.

  16. 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

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

    PubMed

    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.

  18. The influence of silver ion exchange on the formation and luminescent properties of lead sulfide molecular clusters and quantum dots

    NASA Astrophysics Data System (ADS)

    Abdrshin, A. N.; Lipatova, Zh. O.; Kolobkova, E. V.; Sgibnev, E. M.; Nikonorov, N. V.

    2016-12-01

    PbS molecular clusters and quantum dots are formed by heat treatment in fluorophosphate glasses of the Na2O3-P2O5-Ga2O3-AlF3-ZnO(S)-PbF2 system with different lead concentrations. PbS molecular clusters are characterized by optical absorption in the range of 300-800 nm and low quantum yields, which decrease from 8.9 to 2.7% with a semiconductor component concentration. It is shown that the parameters of formation of quantum dots luminescing in the wavelength range of 1000-1500 nm are considerably different at different semiconductor component concentrations. The influence of silver ion exchange on the formation of PbS nanoparticles is studied. Introduction of silver stimulates the growth of molecular clusters, which is seen in the absorption spectra. A possible mechanism of interaction of silver nanoparticles with PbS quantum dots is presented.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. Mass spectrometric and quantum chemical determination of proton water clustering equilibria

    NASA Astrophysics Data System (ADS)

    Likholyot, Alexander; Lemke, Kono H.; Hovey, Jamey K.; Seward, Terry M.

    2007-05-01

    We report on the thermochemistry of proton hydration by water in the gas phase both experimentally using high-pressure mass spectrometry (HPMS) and theoretically using multilevel G3, G3B3, CBS-Q, CBS-QB3, CBS/QCI-APNO as well as density functional theory (DFT) calculations. Gas phase hydration enthalpies and entropies for protonated water cluster equilibria with up to 7 waters (i.e., n ⩽ 7H 3O +·(H 2O) n) were observed and exhibited non-monotonic behavior for successive hydration steps as well as enthalpy and entropy anomalies at higher cluster rank numbers. In particular, there is a significant jump in the stepwise enthalpies and entropies of cluster formation for n varying from 6 to 8. This behavior can be successfully interpreted using cluster geometries obtained from quantum chemical calculations by considering the number of additional hydrogen bonds formed at each hydration step and simultaneous weakening of ion-solvent interaction with increasing cluster size. The measured total hydration energy for the attachment of the first six water molecules around the hydronium ion was found to account for more than 60% of total bulk hydration free energy.

  4. Structural properties of methanol-water binary mixtures within the quantum cluster equilibrium model.

    PubMed

    Matisz, G; Kelterer, A-M; Fabian, W M F; Kunsági-Máté, S

    2015-04-07

    Density functional theory (B3LYP-D3, M06-2X) has been used to calculate the structures, interaction energies and vibrational frequencies of a set of 93 methanol-water clusters of different type (cubic, ring, spiro, lasso, bicyclic), size and composition. These interaction energies have been used within the framework of the Quantum Cluster Equilibrium Theory (QCE) to calculate cluster populations as well as thermodynamic properties of binary methanol-water mixtures spanning the whole range from pure water to pure methanol. The necessary parameters amf and bxv of the QCE model were obtained by fitting to experimental isobars of MeOH-H2O mixtures with different MeOH content. The cubic and spiro motifs dominate the distribution of methanol-water clusters in the mixtures with a maximum of mixed clusters at x(MeOH) = 0.365. Reasonable agreement with experimental data as well as earlier molecular dynamics simulations was found for excess enthalpies H(E), entropies S(E) as well as Gibbs free energies of mixing G(E). In contrast, heat capacities Cp and C showed only poor agreement with experimental data.

  5. Methods for Quantum Circuit Design and Simulation

    DTIC Science & Technology

    2010-03-01

    THIS PAGE INTENTIONALLY LEFT BLANK 30 CHAPTER 4: Quantum Algorithms Introduction Richard Feynman suggested the notion of a quantum computer in 1982...pp. 777–780, May 1935. [25] R. P. Feynman , Feynman Lectures on Computation, A. J. Hey and R. W. Allen, Eds. Cam- bridge, MA, USA: Perseus Books, 2000...Frederic T. 7, 49, 99, 100 Chuang, Isaac L. 7, 11, 24, 31, 35, 38, 46 Cirac, J. I. 48 Cleve, Richard 46 Cova, Sergio 9 Cowie, James 48, 49 de Matos, Clovis J

  6. Light clusters in nuclear matter: Excluded volume versus quantum many-body approaches

    NASA Astrophysics Data System (ADS)

    Hempel, Matthias; Schaffner-Bielich, Jürgen; Typel, Stefan; Röpke, Gerd

    2011-11-01

    The formation of clusters in nuclear matter is investigated, which occurs, e.g., in low-energy heavy-ion collisions or core-collapse supernovae. In astrophysical applications, the excluded volume concept is commonly used for the description of light clusters. Here we compare a phenomenological excluded volume approach to two quantum many-body models, the quantum statistical model and the generalized relativistic mean-field model. All three models contain bound states of nuclei with mass number A≤4. It is explored to which extent the complex medium effects can be mimicked by the simpler excluded volume model, regarding the chemical composition and thermodynamic variables. Furthermore, the role of heavy nuclei and excited states is investigated by use of the excluded volume model. At temperatures of a few MeV the excluded volume model gives a poor description of the medium effects on the light clusters, but there the composition is actually dominated by heavy nuclei. At larger temperatures there is a rather good agreement, whereas some smaller differences and model dependencies remain.

  7. Nuclear quantum effects in water clusters: the role of the molecular flexibility.

    PubMed

    González, Briesta S; Noya, Eva G; Vega, Carlos; Sesé, Luis M

    2010-02-25

    With the objective of establishing the importance of water flexibility in empirical models which explicitly include nuclear quantum effects, we have carried out path integral Monte Carlo simulations in water clusters with up to seven molecules. Two recently developed models have been used for comparison: the rigid TIP4PQ/2005 and the flexible q-TIP4P/F models, both inspired by the rigid TIP4P/2005 model. To obtain a starting configuration for our simulations, we have located the global minima for the rigid TIP4P/2005 and TIP4PQ/2005 models and for the flexible q-TIP4P/F model. All the structures are similar to those predicted by the rigid TIP4P potential showing that the charge distribution mainly determines the global minimum structure. For the flexible q-TIP4P/F model, we have studied the geometrical distortion upon isotopic substitution by studying tritiated water clusters. Our results show that tritiated water clusters exhibit an r(OT) distance shorter than the r(OH) distance in water clusters, not significant changes in the Phi(HOH) angle, and a lower average dipole moment than water clusters. We have also carried out classical simulations with the rigid TIP4PQ/2005 model showing that the rotational kinetic energy is greatly affected by quantum effects, but the translational kinetic energy is only slightly modified. The potential energy is also noticeably higher than in classical simulations. Finally, as a concluding remark, we have calculated the formation energies of water clusters using both models, finding that the formation energies predicted by the rigid TIP4PQ/2005 model are lower by roughly 0.6 kcal/mol than those of the flexible q-TIP4P/F model for clusters of moderate size, the origin of this difference coming mainly from the geometrical distortion of the water molecule in the clusters that causes an increase in the intramolecular potential energy.

  8. 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

  9. A Quantum-Based Similarity Method in Virtual Screening.

    PubMed

    Al-Dabbagh, Mohammed Mumtaz; Salim, Naomie; Himmat, Mubarak; Ahmed, Ali; Saeed, Faisal

    2015-10-02

    One of the most widely-used techniques for ligand-based virtual screening is similarity searching. This study adopted the concepts of quantum mechanics to present as state-of-the-art similarity method of molecules inspired from quantum theory. The representation of molecular compounds in mathematical quantum space plays a vital role in the development of quantum-based similarity approach. One of the key concepts of quantum theory is the use of complex numbers. Hence, this study proposed three various techniques to embed and to re-represent the molecular compounds to correspond with complex numbers format. The quantum-based similarity method that developed in this study depending on complex pure Hilbert space of molecules called Standard Quantum-Based (SQB). The recall of retrieved active molecules were at top 1% and top 5%, and significant test is used to evaluate our proposed methods. The MDL drug data report (MDDR), maximum unbiased validation (MUV) and Directory of Useful Decoys (DUD) data sets were used for experiments and were represented by 2D fingerprints. Simulated virtual screening experiment show that the effectiveness of SQB method was significantly increased due to the role of representational power of molecular compounds in complex numbers forms compared to Tanimoto benchmark similarity measure.

  10. Efficient method for transport simulations in quantum cascade lasers

    NASA Astrophysics Data System (ADS)

    Maczka, Mariusz; Pawlowski, Stanislaw

    2016-12-01

    An efficient method for simulating quantum transport in quantum cascade lasers is presented. The calculations are performed within a simple approximation inspired by Büttiker probes and based on a finite model for semiconductor superlattices. The formalism of non-equilibrium Green's functions is applied to determine the selected transport parameters in a typical structure of a terahertz laser. Results were compared with those obtained for a infinite model as well as other methods described in literature.

  11. The secret of dimethyl sulfoxide-water mixtures. A quantum chemical study of 1DMSO-nwater clusters.

    PubMed

    Kirchner, Barbara; Reiher, Markus

    2002-05-29

    DMSO-water mixtures exhibit a marked freezing point depression, reaching close to 60 K at n(DMSO) = 0.33. The phase diagram indicates that stable DMSO-water clusters may be responsible for this phenomenon. Using time-independent quantum chemical methods, we investigate possible candidates for stable supermolecules at mole fractions n(DMSO) = 0.25 and 0.33. The model clusters are built by adding various numbers of water molecules to a single DMSO molecule. Structures and interaction energetics are discussed in the light of experimental and theoretical results from the literature. A comparison with results from molecular dynamics simulations is of particular interest. Our optimized structures are spatially very different from those previously identified through MD simulations. To identify the structural patterns characterizing the clusters, we classify them on the basis of hydrogen-acceptor interactions. These are well separated on an interaction energy scale. For the hydrophobic interactions of the methyl groups with water, attractive interactions of up to 8 kJ/mol are found. In forming clusters corresponding to a range of different mole fractions, up to four water molecules are added to each DMSO molecule. This corresponds to a rough local model of solvation. Examination of the trends in the interactions indicates that the methyl-water interaction becomes more important upon solvation. Finally, we investigate how the clusters interact and attempt to explain which role is played by the various structures and their intercluster interaction modes in the freezing behavior of DMSO-water.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

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

    PubMed

    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.

  18. 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. Copyright © 2015 Elsevier B.V. All rights reserved.

  19. Quantum method for fluorescence background removal in DNA melting analysis.

    PubMed

    Sanford, Lindsay N; Kent, Jana O; Wittwer, Carl T

    2013-10-15

    Fluorescent high-resolution DNA melting analysis is a robust method of genotyping and mutation scanning. However, removing background fluorescence is important for accurate classification and to correctly display helicity. Linear baseline extrapolation, commonly used with absorbance, often fails at low temperatures when fluorescence is used. A new quantum method of background removal based on the inherent decrease of fluorescence with temperature is described. Absorbance and fluorescence melting curves were compared using synthetic targets including hairpins, unlabeled probes, and a 50 bp duplex. In addition, the quantum method was compared to a previously described exponential method for analysis of genotyping data produced after polymerase chain reaction (PCR), including those from small amplicons, unlabeled probes, and snapback primers. The quantum method best matched absorbance data and predicted helicity, with the exponential method displaying low-temperature bulges and domain artifacts that can lead to incorrect genotyping. When two melting domains were widely separated, quantum analysis produced a flat baseline between domains, while exponential analysis was temperature-dependent. Both methods have little effect on the melting temperature (Tm) although some differences were significant (hairpin Tm values increased 0.7 °C by the quantum method and decreased 1.5 °C by exponential method, p = 0.01). However, peak heights on derivative plots were strongly algorithm-dependent, with exponential analysis enhancing low-temperature peaks while dampening high-temperature peaks. Quantum-analyzed fluorescence curves were a better match to absorbance data in terms of shape, area, and peak height compared to other methods, indicating that DNA helicity is best approximated by the quantum method.

  20. 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.

  1. 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.

  2. Quantum Imaging: New Methods and Applications

    DTIC Science & Technology

    2012-01-23

    Rochester and Jon Dowling of LSU. Quantum information science has made great strides over the last two decades. Motivated by technologies that... Barnett , S. Franke- Arnold, and M.J. Padgett, “Fourier Relation between the Angle and Angular Momentum for Entangled Photons,“ Phys. Rev. A 78...Romero, M. Ritsch-Marte, R. W. Boyd, A. K. Jha, S. M. Barnett , S. Franke-Arnold, and M. J. Padgett, “Violation of a Bell inequality in two-dimensional

  3. High-Resolution Infrared Spectroscopy of Imidazole Clusters in Helium Droplets Using Quantum Cascade Lasers

    NASA Astrophysics Data System (ADS)

    Mani, Devendra; Can, Cihad; Pal, Nitish; Schwaab, Gerhard; Havenith, Martina

    2017-06-01

    Imidazole ring is a part of many biologically important molecules and drugs. Imidazole monomer, dimer and its complexes with water have earlier been studied using infrared spectroscopy in helium droplets^{1,2} and molecular beams^{3}. These studies were focussed on the N-H and O-H stretch regions, covering the spectral region of 3200-3800 \\wn. We have extended the studies on imidazole clusters into the ring vibration region. The imidazole clusters were isolated in helium droplets and were probed using a combination of infrared spectroscopy and mass spectrometry. The spectra in the region of 1000-1100 \\wn and 1300-1460 \\wn were recorded using quantum cascade lasers. Some of the observed bands could be assigned to imidazole monomer and higher order imidazole clusters, using pickup curve analysis and ab initio calculations. Work is still in progress. The results will be discussed in detail in the talk. References: 1) M.Y. Choi and R.E. Miller, J. Phys. Chem. A, 110, 9344 (2006). 2) M.Y. Choi and R.E. Miller, Chem. Phys. Lett., 477, 276 (2009). 3) J. Zischang, J. J. Lee and M. Suhm, J. Chem. Phys., 135, 061102 (2011). Note: This work was supported by the Cluster of Excellence RESOLV (Ruhr-Universitat EXC1069) funded by the Deutsche Forschungsgemeinschaft.

  4. 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.

  5. 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.

  6. 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.

  7. Recent advances in clustering methods for protein interaction networks

    PubMed Central

    2010-01-01

    The increasing availability of large-scale protein-protein interaction data has made it possible to understand the basic components and organization of cell machinery from the network level. The arising challenge is how to analyze such complex interacting data to reveal the principles of cellular organization, processes and functions. Many studies have shown that clustering protein interaction network is an effective approach for identifying protein complexes or functional modules, which has become a major research topic in systems biology. In this review, recent advances in clustering methods for protein interaction networks will be presented in detail. The predictions of protein functions and interactions based on modules will be covered. Finally, the performance of different clustering methods will be compared and the directions for future research will be discussed. PMID:21143777

  8. 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.

  9. Copper quantum clusters in protein matrix: potential sensor of Pb2+ ion.

    PubMed

    Goswami, Nirmal; Giri, Anupam; Bootharaju, M S; Xavier, Paulrajpillai Lourdu; Pradeep, Thalappil; Pal, Samir Kumar

    2011-12-15

    A one-pot synthesis of extremely stable, water-soluble Cu quantum clusters (QCs) capped with a model protein, bovine serum albumin (BSA), is reported. From matrix-assisted laser desorption ionization time-of-flight (MALDI-TOF) mass spectrometry, we assign the clusters to be composed of Cu(5) and Cu(13) cores. The QCs also show luminescence properties having excitation and emission maxima at 325 and 410 nm, respectively, with a quantum yield of 0.15, which are found to be different from that of protein alone in similar experimental conditions. The quenching of luminescence of the protein-capped Cu QCs in the presence of very low hydrogen peroxide concentration (approximately nanomolar, or less than part-per-billion) reflects the efficacy of the QCs as a potential sensing material in biological environments. Moreover, as-prepared Cu QCs can detect highly toxic Pb(2+) ions in water, even at the part-per-million level, without suffering any interference from other metal ions.

  10. Exciton-plasmon interaction in hybrid quantum dot/metal cluster structures fabricated by molecular-beam epitaxy

    NASA Astrophysics Data System (ADS)

    Lyamkina, A. A.; Moshchenko, S. P.; Dmitriev, D. V.; Toropov, A. I.; Shamirzaev, T. S.

    2014-04-01

    Hybrid structures consisting of InAs/AlGaAs quantum dots and In clusters on the surface separated by an AlGaAs spacer with a specified thickness are investigated. The enhancement of the photoluminescence signal in the long-wavelength region manifesting itself in the appearance of a new narrow emission line is observed. This line is absent in the control structure with a quantum-dot array and no metal clusters. It also disappears with increasing thickness of the dielectric spacer between the layers. These results are explained in terms of a model taking into account the resonance interaction of excitons in quantum dots with localized surface plasmons in metal clusters.

  11. 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.

  12. Select and Cluster: A Method for Finding Functional Networks of Clustered Voxels in fMRI

    PubMed Central

    DonGiovanni, Danilo

    2016-01-01

    Extracting functional connectivity patterns among cortical regions in fMRI datasets is a challenge stimulating the development of effective data-driven or model based techniques. Here, we present a novel data-driven method for the extraction of significantly connected functional ROIs directly from the preprocessed fMRI data without relying on a priori knowledge of the expected activations. This method finds spatially compact groups of voxels which show a homogeneous pattern of significant connectivity with other regions in the brain. The method, called Select and Cluster (S&C), consists of two steps: first, a dimensionality reduction step based on a blind multiresolution pairwise correlation by which the subset of all cortical voxels with significant mutual correlation is selected and the second step in which the selected voxels are grouped into spatially compact and functionally homogeneous ROIs by means of a Support Vector Clustering (SVC) algorithm. The S&C method is described in detail. Its performance assessed on simulated and experimental fMRI data is compared to other methods commonly used in functional connectivity analyses, such as Independent Component Analysis (ICA) or clustering. S&C method simplifies the extraction of functional networks in fMRI by identifying automatically spatially compact groups of voxels (ROIs) involved in whole brain scale activation networks. PMID:27656202

  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.

  14. Clustering Methods with Qualitative Data: A Mixed Methods Approach for Prevention Research with Small Samples

    PubMed Central

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

    2016-01-01

    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

  15. 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.

  16. 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.

  17. 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. © 2016 The Authors. Statistics in Medicine Published by John Wiley & Sons Ltd.

  18. Quantum Cluster Equilibrium Theory Applied in Hydrogen Bond Number Studies of Water. 2. Icebergs in a Two-Dimensional Water Continuum?

    PubMed

    Lehmann, S B C; Spickermann, C; Kirchner, B

    2009-06-09

    With the aid of the quantum cluster equilibrium method, we calculate thermodynamic properties for a new water cluster set containing 2-fold and additional tetrahedrally hydrogen-bonded water molecules on the basis of accurate correlated electronic structure calculations. The addition of clusters with 4-fold coordinated water molecules leads to an improved thermodynamical description of the liquid phase in comparison to experimental values. The comparison of the obtained isobars from the pure 2-fold cluster set with the mixed cluster set shows improved results for the mixed set. Furthermore, the results of the liquid-phase entropy calculation compare excellently with experiment if the mixed cluster set is applied. The calculated populations allow us to determine hydrogen bond numbers, resulting in a temperature-dependent average hydrogen bond number. We observe a decreasing average hydrogen bond number of 2.77 at 274 K to 2.26 at 373 K and a dominance of 75% 2-fold hydrogen-bonded water molecules at room temperature for the mixed cluster set.

  19. a Probabilistic Embedding Clustering Method for Urban Structure Detection

    NASA Astrophysics Data System (ADS)

    Lin, X.; Li, H.; Zhang, Y.; Gao, L.; Zhao, L.; Deng, M.

    2017-09-01

    Urban structure detection is a basic task in urban geography. Clustering is a core technology to detect the patterns of urban spatial structure, urban functional region, and so on. In big data era, diverse urban sensing datasets recording information like human behaviour and human social activity, suffer from complexity in high dimension and high noise. And unfortunately, the state-of-the-art clustering methods does not handle the problem with high dimension and high noise issues concurrently. In this paper, a probabilistic embedding clustering method is proposed. Firstly, we come up with a Probabilistic Embedding Model (PEM) to find latent features from high dimensional urban sensing data by "learning" via probabilistic model. By latent features, we could catch essential features hidden in high dimensional data known as patterns; with the probabilistic model, we can also reduce uncertainty caused by high noise. Secondly, through tuning the parameters, our model could discover two kinds of urban structure, the homophily and structural equivalence, which means communities with intensive interaction or in the same roles in urban structure. We evaluated the performance of our model by conducting experiments on real-world data and experiments with real data in Shanghai (China) proved that our method could discover two kinds of urban structure, the homophily and structural equivalence, which means clustering community with intensive interaction or under the same roles in urban space.

  20. Efficient method for the calculation of dissipative quantum transport in quantum cascade lasers.

    PubMed

    Greck, Peter; Birner, Stefan; Huber, Bernhard; Vogl, Peter

    2015-03-09

    We present a novel and very efficient method for calculating quantum transport in quantum cascade lasers (QCLs). It follows the nonequilibrium Green's function (NEGF) framework but sidesteps the calculation of lesser self-energies by replacing them by a quasi-equilibrium expression. This method generalizes the phenomenological Büttiker probe model by taking into account individual scattering mechanisms. It is orders of magnitude more efficient than a fully self-consistent NEGF calculation for realistic devices. We apply this method to a new THz QCL design which works up to 250 K - according to our calculations.

  1. 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.

  2. 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.

  3. 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.

  4. Cluster algorithms for general quantum spin systems and its application to Kosterlitz-Thouless transition

    NASA Astrophysics Data System (ADS)

    Kawashima, Naoki

    1998-03-01

    Cluster algorithms such as Swendsen-Wang algorithm and loop algorithm are generalized for quantum spin systems with arbitrary anisotropy and arbitrary length of spins. Fortuin and Kasteleyn's percolation representation of the partition function was the basis of the Swendsen-Wang algorithm. Although their original representation only concerns Ising models, recently it was found that the very idea of the graphical representation of the statistical sum can apply to most of relevant quantum spin systems and also to some of particle systems such as Hubbard models and t-J models. In the case of S=1/2 models, the Feynman path integral can be mapped to an 8-vertex model for which the graphical representation is known. In the case of S>1/2, where the basic variables are not one-bit variables, we can still implement the idea with a small trick of expressing a large spin in terms of a sum of several Pauli spins. Once we have a representation in discretized imaginary time, it is straightforward to obtain the continuous imaginary time algorithm in the spirit of Beat and Wiese's work. Some applications are presented, among which are detailed study of the Kosterlitz-Thouless (KT) phase transition of the quantum XY model, the correlation length measurement of S=1 antiferromagnetic Heisenberg model, and quantum phase transition in the Ising model with a random transverse fields in two dimensions. For the XY model we obtain the precise estimates of the helicity modulus. While the result does not fit into the ordinary finite-size scaling even if we assume the correct temperature dependence of the correlation length, it is in a perfect agreement with the system size dependence predicted by Kosterlitz's renormalization group equation. Thus, the KT nature of the phase transition has been reconfirmed beyond doubt.

  5. 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.

  6. An improved unsupervised clustering-based intrusion detection method

    NASA Astrophysics Data System (ADS)

    Hai, Yong J.; Wu, Yu; Wang, Guo Y.

    2005-03-01

    Practical Intrusion Detection Systems (IDSs) based on data mining are facing two key problems, discovering intrusion knowledge from real-time network data, and automatically updating them when new intrusions appear. Most data mining algorithms work on labeled data. In order to set up basic data set for mining, huge volumes of network data need to be collected and labeled manually. In fact, it is rather difficult and impractical to label intrusions, which has been a big restrict for current IDSs and has led to limited ability of identifying all kinds of intrusion types. An improved unsupervised clustering-based intrusion model working on unlabeled training data is introduced. In this model, center of a cluster is defined and used as substitution of this cluster. Then all cluster centers are adopted to detect intrusions. Testing on data sets of KDDCUP"99, experimental results demonstrate that our method has good performance in detection rate. Furthermore, the incremental-learning method is adopted to detect those unknown-type intrusions and it decreases false positive rate.

  7. Distinguishing Functional DNA Words; A Method for Measuring Clustering Levels

    NASA Astrophysics Data System (ADS)

    Moghaddasi, Hanieh; Khalifeh, Khosrow; Darooneh, Amir Hossein

    2017-01-01

    Functional DNA sub-sequences and genome elements are spatially clustered through the genome just as keywords in literary texts. Therefore, some of the methods for ranking words in texts can also be used to compare different DNA sub-sequences. In analogy with the literary texts, here we claim that the distribution of distances between the successive sub-sequences (words) is q-exponential which is the distribution function in non-extensive statistical mechanics. Thus the q-parameter can be used as a measure of words clustering levels. Here, we analyzed the distribution of distances between consecutive occurrences of 16 possible dinucleotides in human chromosomes to obtain their corresponding q-parameters. We found that CG as a biologically important two-letter word concerning its methylation, has the highest clustering level. This finding shows the predicting ability of the method in biology. We also proposed that chromosome 18 with the largest value of q-parameter for promoters of genes is more sensitive to dietary and lifestyle. We extended our study to compare the genome of some selected organisms and concluded that the clustering level of CGs increases in higher evolutionary organisms compared to lower ones.

  8. Distinguishing Functional DNA Words; A Method for Measuring Clustering Levels

    PubMed Central

    Moghaddasi, Hanieh; Khalifeh, Khosrow; Darooneh, Amir Hossein

    2017-01-01

    Functional DNA sub-sequences and genome elements are spatially clustered through the genome just as keywords in literary texts. Therefore, some of the methods for ranking words in texts can also be used to compare different DNA sub-sequences. In analogy with the literary texts, here we claim that the distribution of distances between the successive sub-sequences (words) is q-exponential which is the distribution function in non-extensive statistical mechanics. Thus the q-parameter can be used as a measure of words clustering levels. Here, we analyzed the distribution of distances between consecutive occurrences of 16 possible dinucleotides in human chromosomes to obtain their corresponding q-parameters. We found that CG as a biologically important two-letter word concerning its methylation, has the highest clustering level. This finding shows the predicting ability of the method in biology. We also proposed that chromosome 18 with the largest value of q-parameter for promoters of genes is more sensitive to dietary and lifestyle. We extended our study to compare the genome of some selected organisms and concluded that the clustering level of CGs increases in higher evolutionary organisms compared to lower ones. PMID:28128320

  9. Quantum dynamics of finite atomic and molecular systems through density matrix methods

    NASA Astrophysics Data System (ADS)

    Thorndyke, Brian

    We develop a mixed quantum-classical formulation to describe the dynamics of few- and many-body atomic systems by applying a partial Wigner transform over the quantum Liouville equation of motion. In this approach, the density operator becomes a function in quasiclassical phase space, while remaining an operator over a subset of quantal variables. By taking appropriate limits and introducing an effective potential, we derive equations of motion describing quasiclassical nuclear trajectories coupled to quantal electronic evolution. We also introduce a variable timestep procedure to account for the disparity between slow nuclear motion and fast electronic fluctuations. Our mixed quantum-classical method is applied to the study of three simple one-dimensional two-state models. The first model represents the photoinduced desorption of an alkali atom from a metal surface, where near-resonant electron transfer is important. A second model explores a binary collision under conditions where two avoided crossings are present. The third model follows the photoinduced dissociation of the sodium iodide complex, whose long-range attractive surface results in oscillations of internuclear distance. Quantities such as state populations and quantum coherence are computed, and found to be in excellent agreement with precise quantal results obtained through fast Fourier transform grid methods. Having validated our approach, we turn to the study of alkali atoms embedded in rare gas clusters, treating the alkali atom-rare gas interactions with l-dependent semi-local pseudopotentials. Light emission from the electronic motion of the alkali atom is derived in the semiclassical limit, and computational methods to render the simulation feasible for a many-atom cluster are discussed. The formalism is applied to lithium atoms in helium clusters, where the cluster configuration and the electronic population dynamics of the lithium atom are monitored over time. We study both the ground and

  10. Ammonia in positively charged pre-nucleation clusters: a quantum-chemical study and atmospheric implications

    NASA Astrophysics Data System (ADS)

    Nadykto, A. B.; Yu, F.; Herb, J.

    2009-02-01

    The quantum-chemical treatment of pre-nucleation clusters consisting of atmospheric nucleation precursors is critically important for the understanding of the molecular nature of atmospheric nucleation. In the present study, the influence of ammonia on the thermochemical stability of positively charged pre-nucleation clusters has been studied using the Density Functional Theory (DFT). The formation of binary (NH4+)(H2O)n and ternary (NH4+)(H2OSO4)(H2O)n ionic clusters and the conversion of (H3O+)(H2O)n-1 into (NH4+)(H2O)n and (H3O+)(H2SO4)(H2O)n-1 into (NH4+)(H2SO4)(H2O)n have been investigated. The thermochemical analysis carried out in the present study shows both (H3O+)(H2O)n-1→ (NH4+)(H2O)n and (H2SO4)(H3O+)(H2O)n-1→ (NH4+)(H2SO4)(H2O)n transformations to be favorable thermodynamically and gives us a clear indication of the important role of ammonia in the conversion of positively charged clusters containing hydronium (H3O+) into those containing protonated ammonia. Under typical continental boundary layer condition, a large fraction of positive sulfuric acid monomer ions may contain ammonia. The ratio of NH4+(H2SO4)(H2O)n+1 to (H3O)+(H2SO4)(H2O)n decreases significantly with the hydration number but is still above ~10 when n=5. In contrast, most of neutral and negative hydrated sulfuric acid monomers do not contain ammonia. The atmospheric implications of the obtained results are discussed.

  11. 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.

  12. 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.

  13. 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.

  14. Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study

    NASA Astrophysics Data System (ADS)

    Makkos, Eszter; Kerridge, Andrew; Austin, Jonathan; Kaltsoyannis, Nikolas

    2016-11-01

    Density functional theory (DFT) at the generalised gradient approximation level is employed within the periodic electrostatic embedded cluster method (PEECM) to model the brucite (0001) surface. Three representative studies are then used to demonstrate the reliability of the PEECM for the description of the interactions of various ionic species with the layered Mg(OH)2 structure, and its performance is compared with periodic DFT, an approach known to be challenging for the adsorption of charged species. The adsorption energies of a series of s block cations, including Sr2+ and Cs+ which are known to coexist with brucite in nuclear waste storage ponds, are well described by the embedded cluster model, provided that basis sets of triple-zeta quality are employed for the adsorbates. The substitution energies of Ca2+ and Sr2+ into brucite obtained with the PEECM are very similar to periodic DFT results, and comparison of the approaches indicates that two brucite layers in the quantum mechanical part of the PEECM are sufficient to describe the substitution. Finally, a detailed comparison of the periodic and PEECM DFT approaches to the energetic and geometric properties of differently coordinated Sr[(OH)2(H2O)4] complexes on brucite shows an excellent agreement in adsorption energies, Sr-O distances, and bond critical point electron densities (obtained via the quantum theory of atoms-in-molecules), demonstrating that the PEECM can be a useful alternative to periodic DFT in these situations.

  15. 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.

  16. Using Caustic Methods to Measure the Masses of Galaxy Clusters

    NASA Astrophysics Data System (ADS)

    Gifford, Daniel; Miller, C. J.; Harrison, C. D.; Kao, M.; Busha, M. T.; Wechsler, R. H.; Evrard, A. E.

    2012-01-01

    The ability to estimate galaxy cluster masses with a known systematic scatter for large cluster samples has become very valuable with the advent of large photometric and spectroscopic surveys. The caustic method has the capability to estimate masses for a wide range of halo sizes with no assumptions about the equilibrium of the system and can be applied using spectroscopic follow-up to any large survey. We use the most recent synthetic catalog created by the Dark Energy Survey collaboration to better constrain the systematic scatter in mass estimation both on individual clusters and stacked systems, while examining the effects of adding in observable systematics, including uncertainties in the radii, as well as different optical targeting algorithms. We also show how line-of-sight projections affect the caustic-inferred masses. This builds upon previous work which identified uncertainties using N-body simulations. We find that to reduce the scatter in caustic mass estimates to around 20%, a magic number of at least 50 galaxies with spectroscopic redshifts are needed within the virial radius of the cluster. The work of Dan Gifford is supported by the National Science Foundation Graduate Research Fellowship.

  17. 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

  18. 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.

  19. Quark-gluon plasma phase transition using cluster expansion method

    NASA Astrophysics Data System (ADS)

    Syam Kumar, A. M.; Prasanth, J. P.; Bannur, Vishnu M.

    2015-08-01

    This study investigates the phase transitions in QCD using Mayer's cluster expansion method. The inter quark potential is modified Cornell potential. The equation of state (EoS) is evaluated for a homogeneous system. The behaviour is studied by varying the temperature as well as the number of Charm Quarks. The results clearly show signs of phase transition from Hadrons to Quark-Gluon Plasma (QGP).

  20. Estimation Methods for Mixed Logistic Models with Few Clusters.

    PubMed

    McNeish, Daniel

    2016-01-01

    For mixed models generally, it is well known that modeling data with few clusters will result in biased estimates, particularly of the variance components and fixed effect standard errors. In linear mixed models, small sample bias is typically addressed through restricted maximum likelihood estimation (REML) and a Kenward-Roger correction. Yet with binary outcomes, there is no direct analog of either procedure. With a larger number of clusters, estimation methods for binary outcomes that approximate the likelihood to circumvent the lack of a closed form solution such as adaptive Gaussian quadrature and the Laplace approximation have been shown to yield less-biased estimates than linearization estimation methods that instead linearly approximate the model. However, adaptive Gaussian quadrature and the Laplace approximation are approximating the full likelihood rather than the restricted likelihood; the full likelihood is known to yield biased estimates with few clusters. On the other hand, linearization methods linearly approximate the model, which allows for restricted maximum likelihood and the Kenward-Roger correction to be applied. Thus, the following question arises: Which is preferable, a better approximation of a biased function or a worse approximation of an unbiased function? We address this question with a simulation and an illustrative empirical analysis.

  1. On optimal methods for adiabatic quantum state transformations

    NASA Astrophysics Data System (ADS)

    Somma, Rolando

    2013-03-01

    Many problems in science could be solved by preparing the low-energy quantum state (or any eigenstate) of a Hamiltonian. A common example is the Boolean satisfiability problem, where each clause can be mapped to the energy of an interacting many-body system, and the problem reduces to minimizing the energy. In quantum computing, adiabatic quantum state transformations (ASTs) provide a tool for preparing the quantum state. ASTs are conventionally implemented via slow or adiabatic perturbations to the Hamiltonian, relying on the quantum adiabatic theorem. Nevertheless, more efficient implementations of ASTs exist. In this talk I will review recently developed methods for ASTs that are more efficient and require less assumptions on the Hamiltonians than the conventional implementation. Such methods involve measurements of the states along the evolution path and have a best-case implementation cost of L/G, where L is the length of the (evolved) state path and G is a lower bound to the spectral gap of the Hamiltonians. I will show that this cost is optimal and comment on results of the gap amplification problem, where the goal is to reduce the cost by increasing G. We acknowledge support from NSF through the CCF program and the LDRD programs at Los Alamos National Laboratory and Sandia National Laboratories.

  2. 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.

  3. Electron and boson clusters in confined geometries: Symmetry breaking in quantum dots and harmonic traps

    PubMed Central

    Yannouleas, Constantine; Landman, Uzi

    2006-01-01

    We discuss the formation of crystalline electron clusters in semiconductor quantum dots and of crystalline patterns of neutral bosons in harmonic traps. In a first example, we use calculations for two electrons in an elliptic quantum dot to show that the electrons can localize and form a molecular dimer. The calculated singlet–triplet splitting (J) as a function of the magnetic field (B) agrees with cotunneling measurements with its behavior reflecting the effective dissociation of the dimer for large B. Knowledge of the dot shape and of J(B) allows determination of the degree of entanglement. In a second example, we study strongly repelling neutral bosons in two-dimensional harmonic traps. Going beyond the Gross–Pitaevskii (GP) mean-field approximation, we show that bosons can localize and form polygonal-ring-like crystalline patterns. The total energy of the crystalline phase saturates in contrast to the GP solution, and its spatial extent becomes smaller than that of the GP condensate. PMID:16740665

  4. Hierarchical and Probabilistic Quantum State Sharing with a Nonmaximally Four-Qubit Cluster State

    NASA Astrophysics Data System (ADS)

    Peng, Jia-Yin; Mo, Zhi-Wen

    2013-02-01

    A scheme that probabilistically realizing hierarchical quantum state sharing of an arbitrary unknown qubit state with a nonmaximally four-qubit cluster state is presented in this paper. In the scheme, the sender Alice distributes a quantum secret with a Bell-state measurement and publishes her measurement outcomes via a classical channel to three agents who are divided into two grades. One agent is in the upper grade while other two agents are in the lower grade. Then introducing an ancillary qubit, the agent of the upper grade only needs the assistance of any one of the other two agents for probabilistically getting the secret, while an agent of the lower grade needs the help of all the other two agents by implementing a controlled-NOT operation and a proper positive operator-valued measurement instead of usual projective measurement. In other words, the agents of two different grades have different authorities to reconstruct Alice's secret by a probabilistic manner. Moreover, the total success probability and the maximum success probability of the scheme are also worked out.

  5. 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)

  6. Generation of high-fidelity four-photon cluster state and quantum-domain demonstration of one-way quantum computing.

    PubMed

    Tokunaga, Yuuki; Kuwashiro, Shin; Yamamoto, Takashi; Koashi, Masato; Imoto, Nobuyuki

    2008-05-30

    We experimentally demonstrate a simple scheme for generating a four-photon entangled cluster state with fidelity over 0.860+/-0.015. We show that the fidelity is high enough to guarantee that the produced state is distinguished from Greenberger-Horne-Zeilinger, W, and Dicke types of genuine four-qubit entanglement. We also demonstrate basic operations of one-way quantum computing using the produced state and show that the output state fidelities surpass classical bounds, which indicates that the entanglement in the produced state essentially contributes to the quantum operation.

  7. 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.

  8. The magnetic and quantum transport properties of benzene-vanadium-borazine mixed sandwich clusters: a new kind of spin filter.

    PubMed

    Yang, Zhi; Liu, Shaoding; Liu, Xuguang; Yang, Yongzhen; Li, Xiuyan; Xiong, Shijie; Xu, Bingshe

    2012-11-07

    Using density functional theory and the non-equilibrium Green's function technique, we performed theoretical investigations on the magnetic and quantum transport properties of benzene-vanadium-borazine mixed organic/inorganic ligand sandwich clusters. The calculated results show that these finite sandwich clusters coupled to Ni electrodes exhibit novel quantum transport properties such as half-metallicity, negative differential resistance and spin-reversal effect, and can be viewed as a new kind of spin filter. However, for the infinite molecular wire, the ground state was identified as a ferromagnetic semiconductor with high stability. These findings suggest that the mixed organic/inorganic ligand sandwich clusters and molecular wires are promising materials for application in molecular electronics and spintronics.

  9. Quantum Monte-Carlo Study of Mn and Mn-oxide clusters.

    NASA Astrophysics Data System (ADS)

    Kino, Hiori; Wagner, Lucas K.; Mitas, Lubos

    2007-03-01

    Many molecules and clusters of Mn and Mn-oxide have not only interesting physical properties but also can be found in enzymes as important components in biochemical reactions. The electronic structure calculations of these systems are difficult and, for example, choice of exchange-correlation functionals in Density Functional Theory can significantly influence both ground state geometries and spin-state predictions. Therefore, highly accurate calculation is very desirable for these systems. Experimentally, it is established that the Mn dimer is a van der Waals system with weak binding, however, the spin multiplicity has not been settled unambiguously with possibilities covering a range from singlet, triplet, etc, up to 2S+1=11. On the other hand, MnnOn molecules are quite well understood as being a high-spin system, but their geometries depend on the exchange-correlation functionals. We will present our recent results from the fixed-node quantum Monte Carlo calculations of these systems. We will also report on recent progress in modeling the [4Mn-4O-Ca] cluster structural prototypes for the oxygen evolving center in green plants Photosystem II.

  10. Pair-correlated coupled cluster theory: An alternative multireference coupled cluster method

    NASA Astrophysics Data System (ADS)

    Li, Shuhua; Ma, Jing; Jiang, Yuansheng

    2003-04-01

    We describe an alternative multireference coupled cluster (MRCC) method, pair-correlated coupled cluster (PCCC) theory, for treating the ground state of closed-shell systems with degeneracy or quasidegeneracy. With the separated electron pair (SEP) wave function as a reference, the PCCC wave function is truncated according to how many electron pairs are explicitly correlated. The inclusion of only two-pair correlation defines the PCCC2 scheme, and the inclusion of up to three-pair correlation gives the PCCC3 scheme. The PCCC theory is well defined within the natural orbital (of the SEP reference) description and size extensive. We present the formalism of the PCCC theory by taking the PCCC2 scheme as an example, and implement the PCCC2 and PCCC3 schemes at the ab initio level with various basis sets. Then illustrative applications are presented for systems such as the perpendicular insertion reaction path of Be into H2, the simultaneous bond stretching in AlH3 and H2O. The results show that the overall performance of PCCC methods is competitive to that of the RCCSD(T) or UCCSD(T) method at stretched geometries, but slightly inferior to that of the CCSD(T) method at the equilibrium geometry.

  11. 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.

  12. 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.

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

    PubMed

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

    2015-04-07

    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.

  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. 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.

  16. Sample size for cluster randomized trials: effect of coefficient of variation of cluster size and analysis method.

    PubMed

    Eldridge, Sandra M; Ashby, Deborah; Kerry, Sally

    2006-10-01

    Cluster randomized trials are increasingly popular. In many of these trials, cluster sizes are unequal. This can affect trial power, but standard sample size formulae for these trials ignore this. Previous studies addressing this issue have mostly focused on continuous outcomes or methods that are sometimes difficult to use in practice. We show how a simple formula can be used to judge the possible effect of unequal cluster sizes for various types of analyses and both continuous and binary outcomes. We explore the practical estimation of the coefficient of variation of cluster size required in this formula and demonstrate the formula's performance for a hypothetical but typical trial randomizing UK general practices. The simple formula provides a good estimate of sample size requirements for trials analysed using cluster-level analyses weighting by cluster size and a conservative estimate for other types of analyses. For trials randomizing UK general practices the coefficient of variation of cluster size depends on variation in practice list size, variation in incidence or prevalence of the medical condition under examination, and practice and patient recruitment strategies, and for many trials is expected to be approximately 0.65. Individual-level analyses can be noticeably more efficient than some cluster-level analyses in this context. When the coefficient of variation is <0.23, the effect of adjustment for variable cluster size on sample size is negligible. Most trials randomizing UK general practices and many other cluster randomized trials should account for variable cluster size in their sample size calculations.

  17. 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.

  18. Quantum-size effect on the electronic and optical properties of hybrid TiO2/Au clusters

    NASA Astrophysics Data System (ADS)

    Liu, Chun-Sheng; Ye, Xiaojuan; Wang, Xiangfu; Yan, Xiaohong; Zeng, Zhi

    2014-08-01

    Although TiO2/Au nanosystems exhibit high photocatalytic activities under solar radiation in the experiment, the quantum-size effect of TiO2 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-TiO2 nano-clusters depend strongly upon the type of supported Au clusters. Interestingly, decorating TiO2 nano-particles with even-numbered Au clusters (Au8 or Au10) 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-TiO2 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.

  19. Quantum-size effect on the electronic and optical properties of hybrid TiO₂/Au clusters.

    PubMed

    Liu, Chun-Sheng; Ye, Xiaojuan; Wang, Xiangfu; Yan, Xiaohong; Zeng, Zhi

    2014-08-07

    Although TiO2/Au nanosystems exhibit high photocatalytic activities under solar radiation in the experiment, the quantum-size effect of TiO2 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-TiO2 nano-clusters depend strongly upon the type of supported Au clusters. Interestingly, decorating TiO2 nano-particles with even-numbered Au clusters (Au8 or Au10) 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-TiO2 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.

  20. Numerical renormalization group method for quantum impurity systems

    NASA Astrophysics Data System (ADS)

    Bulla, Ralf; Costi, Theo A.; Pruschke, Thomas

    2008-04-01

    In the early 1970s, Wilson developed the concept of a fully nonperturbative renormalization group transformation. When applied to the Kondo problem, this numerical renormalization group (NRG) method gave for the first time the full crossover from the high-temperature phase of a free spin to the low-temperature phase of a completely screened spin. The NRG method was later generalized to a variety of quantum impurity problems. The purpose of this review is to give a brief introduction to the NRG method, including some guidelines for calculating physical quantities, and to survey the development of the NRG method and its various applications over the last 30 years. These applications include variants of the original Kondo problem such as the non-Fermi-liquid behavior in the two-channel Kondo model, dissipative quantum systems such as the spin-boson model, and lattice systems in the framework of the dynamical mean-field theory.

  1. 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.

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

    SciTech Connect

    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.

  3. Optimal sensor placement using FRFs-based clustering method

    NASA Astrophysics Data System (ADS)

    Li, Shiqi; Zhang, Heng; Liu, Shiping; Zhang, Zhe

    2016-12-01

    The purpose of this work is to develop an optimal sensor placement method by selecting the most relevant degrees of freedom as actual measure position. Based on observation matrix of a structure's frequency response, two optimal criteria are used to avoid the information redundancy of the candidate degrees of freedom. By using principal component analysis, the frequency response matrix can be decomposed into principal directions and their corresponding singular. A relatively small number of principal directions will maintain a system's dominant response information. According to the dynamic similarity of each degree of freedom, the k-means clustering algorithm is designed to classify the degrees of freedom, and effective independence method deletes the sensors which are redundant of each cluster. Finally, two numerical examples and a modal test are included to demonstrate the efficient of the derived method. It is shown that the proposed method provides a way to extract sub-optimal sets and the selected sensors are well distributed on the whole structure.

  4. Exploitation of semantic methods to cluster pharmacovigilance terms

    PubMed Central

    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

  5. A Method for Clustering White Matter Fiber Tracts

    PubMed Central

    O'Donnell, L.J.; Kubicki, M.; Shenton, M.E.; Dreusicke, M.H.; Grimson, W.E.L.; Westin, C.F.

    2009-01-01

    BACKGROUND/PURPOSE Despite its potential for visualizing white matter fiber tracts in vivo, diffusion tensor tractography has found only limited applications in clinical research in which specific anatomic connections between distant regions need to be evaluated. We introduce a robust method for fiber clustering that guides the separation of anatomically distinct fiber tracts and enables further estimation of anatomic connectivity between distant brain regions. METHODS Line scanning diffusion tensor images (LSDTI) were acquired on a 1.5T magnet. Regions of interest for several anatomically distinct fiber tracts were manually drawn; then, white matter tractography was performed by using the Runge-Kutta method to interpolate paths (fiber traces) following the major directions of diffusion, in which traces were seeded only within the defined regions of interest. Next, a fully automatic procedure was applied to fiber traces, grouping them according to a pairwise similarity function that takes into account the shapes of the fibers and their spatial locations. RESULTS We demonstrated the ability of the clustering algorithm to separate several fiber tracts which are otherwise difficult to define (left and right fornix, uncinate fasciculus and inferior occipitofrontal fasciculus, and corpus callosum fibers). CONCLUSION This method successfully delineates fiber tracts that can be further analyzed for clinical research purposes. Hypotheses regarding specific fiber connections and their abnormalities in various neuropsychiatric disorders can now be tested. PMID:16687538

  6. 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.

  7. Quantum-chemical analysis of thermodynamics of two-dimensional cluster formation of alpha-amino acids at the air/water interface.

    PubMed

    Vysotsky, Yu B; Fomina, E S; Belyaeva, E A; Aksenenko, E V; Vollhardt, D; Miller, R

    2009-12-31

    The semiempirical quantum-chemical PM3 method is used to calculate the thermodynamic parameters of clusterization of the S-form of alpha-amino acids with the general composition C(n)H(2n+1)CHNH(2)COOH (n = 5-15) at 278 and 298 K. It is shown that six stable conformations of monomers exist, for which the thermodynamic parameters (enthalpy and Gibbs' energy) of the formation and absolute entropy are calculated. The correlation dependencies of the calculated parameters on the alkyl chain length are found to be linear. The structures of the monomers are used to build larger clusters (dimers, tetramers, hexamers). For all small clusters (comprised of two to six molecules), the thermodynamic parameters of formation and clusterization are calculated. It is shown that for tetramers and hexamers the enthalpy, entropy, and Gibbs' energy of clusterization are linearly dependent on the alkyl chain length, whereas for the dimers these dependencies are stepwise. The thermodynamic characteristics of clusterization of associates tilted by angles of 9 and 30 degrees with respect to the normal to the interface are calculated. It is shown that the 30 degrees angle orientation is more energetically advantageous for this class of compounds. The geometric parameters of the unit cell characteristic for the infinite 2D film which corresponds to the most advantageous conformation of the monomer were calculated using the PM3 parametrization to be a = 4.57-4.71 A and b = 5.67-5.75 A, with the angle between the axes theta = 100-103 degrees . These values agree well with the available experimental data. Spontaneous clusterization of alpha-amino acids at the air/water interface at 278 K takes place if the alkyl chain length exceeds 11-12 carbon atoms, whereas for 298 K this clusterization threshold corresponds to 13-14 carbon atoms in the alkyl chain, also in agreement with the experimental data.

  8. 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)

  9. 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.

  10. The influence of sodium nanoparticles formation on luminescent properties of fluorophosphate glasses containing molecular clusters and quantum dots of lead selenide

    NASA Astrophysics Data System (ADS)

    Lipatova, Zh. O.; Kolobkova, E. V.; Sidorov, A. I.; Nikonorov, N. V.

    2016-08-01

    The influence of sodium nanoparticles and secondary heat treatment conditions on the spectralluminescent characteristics of fluorophosphate glasses with PbSe molecular clusters and quantum dots is studied. Experiments with glasses containing no sodium nanoparticles show that their thermal treatment leads to the formation of molecular clusters with subsequent formation of quantum dots having an intense luminescence. The results of numerical simulation for glasses with sodium nanoparticles shows that heat treatment leads to formation of a sodium fluoride shell on the nanoparticles surface. It is shown that quenching of the luminescence of PbSe molecular clusters and quantum dots takes place in these glasses.

  11. A method for clustering white matter fiber tracts.

    PubMed

    O'Donnell, L J; Kubicki, M; Shenton, M E; Dreusicke, M H; Grimson, W E L; Westin, C F

    2006-05-01

    Despite its potential for visualizing white matter fiber tracts in vivo, diffusion tensor tractography has found only limited applications in clinical research in which specific anatomic connections between distant regions need to be evaluated. We introduce a robust method for fiber clustering that guides the separation of anatomically distinct fiber tracts and enables further estimation of anatomic connectivity between distant brain regions. Line scanning diffusion tensor images (LSDTI) were acquired on a 1.5T magnet. Regions of interest for several anatomically distinct fiber tracts were manually drawn; then, white matter tractography was performed by using the Runge-Kutta method to interpolate paths (fiber traces) following the major directions of diffusion, in which traces were seeded only within the defined regions of interest. Next, a fully automatic procedure was applied to fiber traces, grouping them according to a pairwise similarity function that takes into account the shapes of the fibers and their spatial locations. We demonstrated the ability of the clustering algorithm to separate several fiber tracts which are otherwise difficult to define (left and right fornix, uncinate fasciculus and inferior occipitofrontal fasciculus, and corpus callosum fibers). This method successfully delineates fiber tracts that can be further analyzed for clinical research purposes. Hypotheses regarding specific fiber connections and their abnormalities in various neuropsychiatric disorders can now be tested.

  12. 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.

  13. 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.

  14. A semiparametric cluster detection method--a comprehensive power comparison with Kulldorff's method.

    PubMed

    Wen, Shihua; Kedem, Benjamin

    2009-12-31

    A semiparametric density ratio method which borrows strength from two or more samples can be applied to moving window of variable size in cluster detection. The method requires neither the prior knowledge of the underlying distribution nor the number of cases before scanning. In this paper, the semiparametric cluster detection procedure is combined with Storey's q-value, a type of controlling false discovery rate (FDR) method, to take into account the multiple testing problem induced by the overlapping scanning windows. It is shown by simulations that for binary data, using Kulldorff's Northeastern benchmark data, the semiparametric method and Kulldorff's method performs similarly well. When the data are not binary, the semiparametric methodology still works in many cases, but Kulldorff's method requires the choices of a correct probability model, namely the correct scan statistic, in order to achieve comparable power as the semiparametric method achieves. Kulldorff's method with an inappropriate probability model may lose power. The semiparametric method proposed in the paper can achieve good power when detecting localized cluster. The method does not require a specific distributional assumption other than the tilt function. In addition, it is possible to adapt other scan schemes (e.g., elliptic spatial scan, flexible shape scan) to search for clusters as well.

  15. 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.

  16. Effective numerical method of spectral analysis of quantum graphs

    NASA Astrophysics Data System (ADS)

    Barrera-Figueroa, Víctor; Rabinovich, Vladimir S.

    2017-05-01

    We present in the paper an effective numerical method for the determination of the spectra of periodic metric graphs equipped by Schrödinger operators with real-valued periodic electric potentials as Hamiltonians and with Kirchhoff and Neumann conditions at the vertices. Our method is based on the spectral parameter power series method, which leads to a series representation of the dispersion equation, which is suitable for both analytical and numerical calculations. Several important examples demonstrate the effectiveness of our method for some periodic graphs of interest that possess potentials usually found in quantum mechanics.

  17. 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.

  18. Method for imaging quantum dots during exposure to gamma radiation

    NASA Astrophysics Data System (ADS)

    Immucci, Andrea N.; Chamson-Reig, Astrid; Yu, Kui; Wilkinson, Diana; Li, Chunsheng; Stodilka, Robert Z.; Carson, Jeffrey J. L.

    2011-03-01

    Quantum dots have been used in a wide variety of biomedical applications. A key advantage of these particles is that their optical properties depend predictably on size, which enables tuning of the emission wavelength. Recently, it was found that CdSe/ZnS quantum dots lose their ability to photoluminescence after exposure to gamma radiation (J. Phys. Chem. C., 113: 2580-2585 (2009). A method for readout of the loss of quantum dot photoluminescence during exposure to radiation could enable a multitude of real-time dosimetry applications. Here, we report on a method to image photoluminescence from quantum dots from a distance and under ambient lighting conditions. The approach was to construct and test a time-gated imaging system that incorporated pulsed illumination. The system was constructed from a pulsed green laser (Nd:YAG, 20 pulses/s, 5 ns pulse duration, ~5 mJ/pulse), a time-gated camera (LaVision Picostar, 2 ns gate width), and optical components to enable coaxial illumination and imaging. Using the system to image samples of equivalent concentration to the previous end-point work, quantum dot photoluminescence was measureable under ambient room lighting at a distance of 25 cm from the sample with a signal to background of 7.5:1. Continuous exposure of samples to pulsed laser produced no measureable loss of photoluminescence over a time period of one hour. With improvements to the light collection optics the range of the system is expected to increase to several metres, which will enable imaging of samples during exposure to a gamma radiation source.

  19. A novel quantum LSB-based steganography method using the Gray code for colored quantum images

    NASA Astrophysics Data System (ADS)

    Heidari, Shahrokh; Farzadnia, Ehsan

    2017-10-01

    As one of the prevalent data-hiding techniques, steganography is defined as the act of concealing secret information in a cover multimedia encompassing text, image, video and audio, imperceptibly, in order to perform interaction between the sender and the receiver in which nobody except the receiver can figure out the secret data. In this approach a quantum LSB-based steganography method utilizing the Gray code for quantum RGB images is investigated. This method uses the Gray code to accommodate two secret qubits in 3 LSBs of each pixel simultaneously according to reference tables. Experimental consequences which are analyzed in MATLAB environment, exhibit that the present schema shows good performance and also it is more secure and applicable than the previous one currently found in the literature.

  20. Quantum Diagonalization Method in the TAVIS-CUMMINGS Model

    NASA Astrophysics Data System (ADS)

    Fujii, Kazuyuki; Higashida, Kyoko; Kato, Ryosuke; Suzuki, Tatsuo; Wada, Yukako

    2005-06-01

    To obtain the explicit form of evolution operator in the Tavis-Cummings model we must calculate the term ${e}^{-itg(S_{+}\\otimes a+S_{-}\\otimes a^{\\dagger})}$ explicitly which is very hard. In this paper we try to make the quantum matrix $A\\equiv S_{+}\\otimes a+S_{-}\\otimes a^{\\dagger}$ diagonal to calculate ${e}^{-itgA}$ and, moreover, to know a deep structure of the model. For the case of one, two and three atoms we give such a diagonalization which is first nontrivial examples as far as we know, and reproduce the calculations of ${e}^{-itgA}$ given in quant-ph/0404034. We also give a hint to an application to a noncommutative differential geometry. However, a quantum diagonalization is not unique and is affected by some ambiguity arising from the noncommutativity of operators in quantum physics. Our method may open a new point of view in Mathematical Physics or Quantum Physics.

  1. Solvothermal method to prepare graphene quantum dots by hydrogen peroxide

    NASA Astrophysics Data System (ADS)

    Tian, Renbing; Zhong, Suting; Wu, Juan; Jiang, Wei; Shen, Yewen; Jiang, Wei; Wang, Tianhe

    2016-10-01

    Graphene quantum dots (GQDs) have been synthesized by different chemical methods in recent years. For conventional chemical methods, it is inevitable to introduce a large amount of impurities in the preparation process. Long time of dialysis process increases the time cost extremely. Herein, we report a one-step solvothermal method for synthesizing GQDs with the application of hydrogen peroxide in N, N-Dimethylformamide (DMF) environment, which completely avoids the use of concentrated sulphuric acid and nitric acid to treat raw material and introduces no impurity in whole preparation process simultaneously for the first time. Pure GQDs can be obtained after evaporation/redissolution and filtration process with a strong blue emission at 15% quantum yield. This solvothermal method, not requiring dialysis process and complicated equipments, exhibits simple, eco-friendly and low time-cost properties. Besides high quantum yields, the as-prepared GQDs also show good photoluminescence stability in different pH conditions. The optical properties, morphology and structure of GQDs were studied by various equipments, implying potential application in biomedical fields and electronic device.

  2. 95Mo solid-state nuclear magnetic resonance spectroscopy and quantum simulations: synergetic tools for the study of molybdenum cluster materials.

    PubMed

    Cuny, Jérôme; Cordier, Stéphane; Perrin, Christiane; Pickard, Chris J; Delevoye, Laurent; Trébosc, Julien; Gan, Zhehong; Le Pollès, Laurent; Gautier, Régis

    2013-01-18

    The ability of (95)Mo solid-state nuclear magnetic resonance (SSNMR) spectroscopy to probe the atomic and electronic structures of inorganic molybdenum cluster materials has been demonstrated for the first time. Six cluster compounds were studied: MoBr(2), Cs(2)Mo(6)Br(14), (Bu(4)N)(2)Mo(6)Br(14), each containing the octahedral Mo(6)Br(14)(2-) cluster unit, and MoS(2)Cl(3), Mo(3)S(7)Cl(4), and MoSCl that contain metallic dimers, trimers, and tetramers, respectively. To overcome inherent difficulties due to the low sensitivity of (95)Mo SSNMR, both high-magnetic-field spectrometers and the quadrupolar Carr-Purcell Meiboom-Gill sensitivity enhancement pulse sequence under magic-angle-spinning conditions, combined with a hyperbolic-secant pulse were used. Experimental measurements as well as characterization of the (95)Mo electric field gradient and chemical shift tensors have been performed with the help of quantum-chemical calculations under periodic boundary conditions using the projector augmented-wave and the gauge-including projector augmented-wave methods, respectively. A large (95)Mo chemical shift range is measured, ∼3150 ppm, and the isotropic chemical shift of the Mo atoms is clearly correlated to their formal oxidation degree in the various clusters. Furthermore, a direct relation is evidenced between the molybdenum quadrupolar coupling constant and the bond lengths with its surrounding ligands. Our results demonstrate the efficiency of the combined use of quantum-chemical calculations and (95)Mo SSNMR experiments to study inorganic molybdenum cluster compounds.

  3. Free Energies of Quantum Particles: The Coupled-Perturbed Quantum Umbrella Sampling Method.

    PubMed

    Glover, William J; Casey, Jennifer R; Schwartz, Benjamin J

    2014-10-14

    We introduce a new simulation method called Coupled-Perturbed Quantum Umbrella Sampling that extends the classical umbrella sampling approach to reaction coordinates involving quantum mechanical degrees of freedom. The central idea in our method is to solve coupled-perturbed equations to find the response of the quantum system's wave function along a reaction coordinate of interest. This allows for propagation of the system's dynamics under the influence of a quantum biasing umbrella potential and provides a method to rigorously undo the effects of the bias to compute equilibrium ensemble averages. In this way, one can drag electrons into regions of high free energy where they would otherwise not go, thus enabling chemistry by fiat. We demonstrate the applicability of our method for two condensed-phase systems of interest. First, we consider the interaction of a hydrated electron with an aqueous sodium cation, and we calculate a potential of mean force that shows that an e(-):Na(+) contact pair is the thermodynamically favored product starting from either a neutral sodium atom or the separate cation and electron species. Second, we present the first determination of a hydrated electron's free-energy profile relative to an air/water interface. For the particular model parameters used, we find that the hydrated electron is more thermodynamically stable in the bulk rather than at the interface. Our analysis suggests that the primary driving force keeping the electron away from the interface is the long-range electron-solvent polarization interaction rather than the short-range details of the chosen pseudopotential.

  4. 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.

  5. Directed-Loop Quantum Monte Carlo Method for Retarded Interactions

    NASA Astrophysics Data System (ADS)

    Weber, Manuel; Assaad, Fakher F.; Hohenadler, Martin

    2017-09-01

    The directed-loop quantum Monte Carlo method is generalized to the case of retarded interactions. Using the path integral, fermion-boson or spin-boson models are mapped to actions with retarded interactions by analytically integrating out the bosons. This yields an exact algorithm that combines the highly efficient loop updates available in the stochastic series expansion representation with the advantages of avoiding a direct sampling of the bosons. The application to electron-phonon models reveals that the method overcomes the previously detrimental issues of long autocorrelation times and exponentially decreasing acceptance rates. For example, the resulting dramatic speedup allows us to investigate the Peierls quantum phase transition on chains of up to 1282 sites.

  6. Quantum Error Correction

    NASA Astrophysics Data System (ADS)

    Lidar, Daniel A.; Brun, Todd A.

    2013-09-01

    Prologue; Preface; Part I. Background: 1. Introduction to decoherence and noise in open quantum systems Daniel Lidar and Todd Brun; 2. Introduction to quantum error correction Dave Bacon; 3. Introduction to decoherence-free subspaces and noiseless subsystems Daniel Lidar; 4. Introduction to quantum dynamical decoupling Lorenza Viola; 5. Introduction to quantum fault tolerance Panos Aliferis; Part II. Generalized Approaches to Quantum Error Correction: 6. Operator quantum error correction David Kribs and David Poulin; 7. Entanglement-assisted quantum error-correcting codes Todd Brun and Min-Hsiu Hsieh; 8. Continuous-time quantum error correction Ognyan Oreshkov; Part III. Advanced Quantum Codes: 9. Quantum convolutional codes Mark Wilde; 10. Non-additive quantum codes Markus Grassl and Martin Rötteler; 11. Iterative quantum coding systems David Poulin; 12. Algebraic quantum coding theory Andreas Klappenecker; 13. Optimization-based quantum error correction Andrew Fletcher; Part IV. Advanced Dynamical Decoupling: 14. High order dynamical decoupling Zhen-Yu Wang and Ren-Bao Liu; 15. Combinatorial approaches to dynamical decoupling Martin Rötteler and Pawel Wocjan; Part V. Alternative Quantum Computation Approaches: 16. Holonomic quantum computation Paolo Zanardi; 17. Fault tolerance for holonomic quantum computation Ognyan Oreshkov, Todd Brun and Daniel Lidar; 18. Fault tolerant measurement-based quantum computing Debbie Leung; Part VI. Topological Methods: 19. Topological codes Héctor Bombín; 20. Fault tolerant topological cluster state quantum computing Austin Fowler and Kovid Goyal; Part VII. Applications and Implementations: 21. Experimental quantum error correction Dave Bacon; 22. Experimental dynamical decoupling Lorenza Viola; 23. Architectures Jacob Taylor; 24. Error correction in quantum communication Mark Wilde; Part VIII. Critical Evaluation of Fault Tolerance: 25. Hamiltonian methods in QEC and fault tolerance Eduardo Novais, Eduardo Mucciolo and

  7. 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.

  8. Generalized grain cluster method for multiscale response of multiphase materials

    NASA Astrophysics Data System (ADS)

    Yadegari, Sourena; Turteltaub, Sergio; Suiker, Akke S. J.

    2015-08-01

    A multiscale approach termed the generalized grain cluster method (GGCM) is presented, which can be applied for the prediction of the macroscopic behavior of an aggregate of single crystal grains composing a multiphase material. The GGCM is based on the minimization of a functional that depends on the microscopic deformation gradients in the grains through the equilibrium requirements of the grains as well as kinematic compatibility between grains. By means of the specification of weighting factors it is possible to mimic responses falling between the Taylor and Sachs bounds. The numerical solution is computed with an incremental-iterative algorithm based on a constrained gradient descent method. For a multiscale analysis, the GCCM can be included at integration points of a standard finite element code to simulate macroscopic problems. A comparison with FEM direct numerical simulations illustrates that the computational time of the GGCM may be up to about an order of magnitude lower.

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

    PubMed

    Georgescu, Ionuţ; Mandelshtam, Vladimir A

    2012-10-14

    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(N(3)) 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 ~ 10(4). 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. 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.

  11. Computational alanine scanning with linear scaling semiempirical quantum mechanical methods.

    PubMed

    Diller, David J; Humblet, Christine; Zhang, Xiaohua; Westerhoff, Lance M

    2010-08-01

    Alanine scanning is a powerful experimental tool for understanding the key interactions in protein-protein interfaces. Linear scaling semiempirical quantum mechanical calculations are now sufficiently fast and robust to allow meaningful calculations on large systems such as proteins, RNA and DNA. In particular, they have proven useful in understanding protein-ligand interactions. Here we ask the question: can these linear scaling quantum mechanical methods developed for protein-ligand scoring be useful for computational alanine scanning? To answer this question, we assembled 15 protein-protein complexes with available crystal structures and sufficient alanine scanning data. In all, the data set contains Delta Delta Gs for 400 single point alanine mutations of these 15 complexes. We show that with only one adjusted parameter the quantum mechanics-based methods outperform both buried accessible surface area and a potential of mean force and compare favorably to a variety of published empirical methods. Finally, we closely examined the outliers in the data set and discuss some of the challenges that arise from this examination.

  12. Quantum Private Comparison of Equality Based on Five-Particle Cluster State

    NASA Astrophysics Data System (ADS)

    Chang, Yan; Zhang, Wen-Bo; Zhang, Shi-Bin; Wang, Hai-Chun; Yan, Li-Li; Han, Gui-Hua; Sheng, Zhi-Wei; Huang, Yuan-Yuan; Suo, Wang; Xiong, Jin-Xin

    2016-12-01

    A protocol for quantum private comparison of equality (QPCE) is proposed based on five-particle cluster state with the help of a semi-honest third party (TP). In our protocol, TP is allowed to misbehave on its own but can not conspire with either of two parties. Compared with most two-user QPCE protocols, our protocol not only can compare two groups of private information (each group has two users) in one execution, but also compare just two private information. Compared with the multi-user QPCE protocol proposed, our protocol is safer with more reasonable assumptions of TP. The qubit efficiency is computed and analyzed. Our protocol can also be generalized to the case of 2N participants with one TP. The 2N-participant protocol can compare two groups (each group has N private information) in one execution or just N private information. Supported by NSFC under Grant Nos. 61402058, 61572086, the Fund for Middle and Young Academic Leaders of CUIT under Grant No. J201511, the Science and Technology Support Project of Sichuan Province of China under Grant No. 2013GZX0137, the Fund for Young Persons Project of Sichuan Province of China under Grant No. 12ZB017, and the Foundation of Cyberspace Security Key Laboratory of Sichuan Higher Education Institutions under Grant No. szjj2014-074

  13. A quantum chemical method for rapid optimization of protein structures.

    PubMed

    Wada, Mitsuhito; Sakurai, Minoru

    2005-01-30

    A quantum chemical method for rapid optimization of protein structures is proposed. In this method, a protein structure is treated as an assembly of amino acid units, and the geometry optimization of each unit is performed with taking the effect of its surrounding environment into account. The optimized geometry of a whole protein is obtained by repeated application of such a local optimization procedure over the entire part of the protein. Here, we implemented this method in the MOPAC program and performed geometry optimization for three different sizes of proteins. Consequently, these results demonstrate that the total energies of the proteins are much efficiently minimized compared with the use of conventional optimization methods, including the MOZYME algorithm (a representative linear-scaling method) with the BFGS routine. The proposed method is superior to the conventional methods in both CPU time and memory requirements.

  14. A Grouping Method of Distribution Substations Using Cluster Analysis

    NASA Astrophysics Data System (ADS)

    Ohtaka, Toshiya; Iwamoto, Shinichi

    Recently, it has been considered to group distribution substations together for evaluating the reinforcement planning of distribution systems. However, the grouping is carried out by the knowledge and experience of an expert who is in charge of distribution systems, and a subjective feeling of a human being causes ambiguous grouping at the moment. Therefore, a method for imitating the grouping by the expert has been desired in order to carry out a systematic grouping which has numerical corroboration. In this paper, we propose a grouping method of distribution substations using cluster analysis based on the interconnected power between the distribution substations. Moreover, we consider the geographical constraints such as rivers, roads, business office boundaries and branch boundaries, and also examine a method for adjusting the interconnected power. Simulations are carried out to verify the validity of the proposed method using an example system. From the simulation results, we can find that the imitation of the grouping by the expert becomes possible due to considering the geographical constraints and adjusting the interconnected power, and also the calculation time and iterations can be greatly reduced by introducing the local and tabu search methods.

  15. Quantum Circuit Realization of the Bilinear Interpolation Method for GQIR

    NASA Astrophysics Data System (ADS)

    Zhou, Ri-Gui; Liu, Xingao; Luo, Jia

    2017-09-01

    Quantum image scaling which is significant for advanced quantum image processing is the important branch of the quantum image processing. This paper proposes the quantum algorithm to scale up and scale down quantum images based on bilinear interpolation with integer scaling ratio. First of all the generalized quantum image representation which has been proposed is used to represent a quantum image with arbitrary size H × W. Then, the bilinear interpolation is used to create new pixels in the enlarged images. Based on them, the corresponding circuits of quantum image scaling algorithm are proposed.

  16. Application of clustering methods: Regularized Markov clustering (R-MCL) for analyzing dengue virus similarity

    NASA Astrophysics Data System (ADS)

    Lestari, D.; Raharjo, D.; Bustamam, A.; Abdillah, B.; Widhianto, W.

    2017-07-01

    Dengue virus consists of 10 different constituent proteins and are classified into 4 major serotypes (DEN 1 - DEN 4). This study was designed to perform clustering against 30 protein sequences of dengue virus taken from Virus Pathogen Database and Analysis Resource (VIPR) using Regularized Markov Clustering (R-MCL) algorithm and then we analyze the result. By using Python program 3.4, R-MCL algorithm produces 8 clusters with more than one centroid in several clusters. The number of centroid shows the density level of interaction. Protein interactions that are connected in a tissue, form a complex protein that serves as a specific biological process unit. The analysis of result shows the R-MCL clustering produces clusters of dengue virus family based on the similarity role of their constituent protein, regardless of serotypes.

  17. Learning and retention of quantum concepts with different teaching methods

    NASA Astrophysics Data System (ADS)

    Deslauriers, Louis; Wieman, Carl

    2011-06-01

    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 and on long-term retention. The cohort of students who had a very highly rated traditional lecturer scored 19% lower than the equivalent cohort that was taught using interactive engagement methods. However, the amount of retention was very high for both cohorts, showing only a few percent decrease in scores when retested 6 and 18 months after completion of the course and with no exposure to the material in the interim period. This high level of retention is in striking contrast to the retention measured for more factual learning from university courses and argues for the value of emphasizing conceptual learning.

  18. 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.

  19. Quantum memory effects in the dynamics of electrons in gold clusters

    NASA Astrophysics Data System (ADS)

    Kurzweil, Yair; Baer, Roi

    2006-02-01

    Electron dynamics in metallic clusters are examined using a time-dependent density functional theory that includes a “memory term,” i.e., attempts to describe temporal nonlocal correlations. Using the Iwamoto, Gross, and Kohn exchange-correlation (XC) kernel, we construct a translationally invariant memory action from which an XC potential is derived that is translationally covariant and exerts zero net force on the electrons. An efficient and stable numerical method to solve the resulting Kohn-Sham equations is presented. Using this framework, we study memory effects on electron dynamics in spherical jellium gold clusters. We find memory significantly broadens the surface plasmon absorption line, yet considerably less than measured in real gold clusters, attributed to the inadequacy of the jellium model. Memory effects on nonlinear spectroscopy are studied as well: a real-time pump-probe setup is used to study the temporal decay profile of the plasmon, finding a fast decay followed by slower tail; and in high harmonic generation, we show that memory narrows and redshifts emission lines.

  20. Hybrid Methods in Iron-Sulfur Cluster Biogenesis

    PubMed Central

    Prischi, Filippo; Pastore, Annalisa

    2017-01-01

    Hybrid methods, which combine and integrate several biochemical and biophysical techniques, have rapidly caught up in the last twenty years to provide a way to obtain a fuller description of proteins and molecular complexes with sizes and complexity otherwise not easily affordable. Here, we review the use of a robust hybrid methodology based on a mixture of NMR, SAXS, site directed mutagenesis and molecular docking which we have developed to determine the structure of weakly interacting molecular complexes. We applied this technique to gain insights into the structure of complexes formed amongst proteins involved in the molecular machine, which produces the essential iron-sulfur cluster prosthetic groups. Our results were validated both by X-ray structures and by other groups who adopted the same approach. We discuss the advantages and the limitations of our methodology and propose new avenues, which could improve it. PMID:28349052

  1. Path Sampling Methods for Enzymatic Quantum Particle Transfer Reactions.

    PubMed

    Dzierlenga, M W; Varga, M J; Schwartz, S D

    2016-01-01

    The mechanisms of enzymatic reactions are studied via a host of computational techniques. While previous methods have been used successfully, many fail to incorporate the full dynamical properties of enzymatic systems. This can lead to misleading results in cases where enzyme motion plays a significant role in the reaction coordinate, which is especially relevant in particle transfer reactions where nuclear tunneling may occur. In this chapter, we outline previous methods, as well as discuss newly developed dynamical methods to interrogate mechanisms of enzymatic particle transfer reactions. These new methods allow for the calculation of free energy barriers and kinetic isotope effects (KIEs) with the incorporation of quantum effects through centroid molecular dynamics (CMD) and the full complement of enzyme dynamics through transition path sampling (TPS). Recent work, summarized in this chapter, applied the method for calculation of free energy barriers to reaction in lactate dehydrogenase (LDH) and yeast alcohol dehydrogenase (YADH). We found that tunneling plays an insignificant role in YADH but plays a more significant role in LDH, though not dominant over classical transfer. Additionally, we summarize the application of a TPS algorithm for the calculation of reaction rates in tandem with CMD to calculate the primary H/D KIE of YADH from first principles. We found that the computationally obtained KIE is within the margin of error of experimentally determined KIEs and corresponds to the KIE of particle transfer in the enzyme. These methods provide new ways to investigate enzyme mechanism with the inclusion of protein and quantum dynamics.

  2. Dissipative dynamics with the corrected propagator method. Numerical comparison between fully quantum and mixed quantum/classical simulations

    NASA Astrophysics Data System (ADS)

    Gelman, David; Schwartz, Steven D.

    2010-05-01

    The recently developed quantum-classical method has been applied to the study of dissipative dynamics in multidimensional systems. The method is designed to treat many-body systems consisting of a low dimensional quantum part coupled to a classical bath. Assuming the approximate zeroth order evolution rule, the corrections to the quantum propagator are defined in terms of the total Hamiltonian and the zeroth order propagator. Then the corrections are taken to the classical limit by introducing the frozen Gaussian approximation for the bath degrees of freedom. The evolution of the primary part is governed by the corrected propagator yielding the exact quantum dynamics. The method has been tested on two model systems coupled to a harmonic bath: (i) an anharmonic (Morse) oscillator and (ii) a double-well potential. The simulations have been performed at zero temperature. The results have been compared to the exact quantum simulations using the surrogate Hamiltonian approach.

  3. 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.

  4. 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.

  5. The classification of HLA supertypes by GRID/CPCA and hierarchical clustering methods.

    PubMed

    Guan, Pingping; Doytchinova, Irini A; Flower, Darren R

    2007-01-01

    Biological experiments often produce enormous amount of data, which are usually analyzed by data clustering. Cluster analysis refers to statistical methods that are used to assign data with similar properties into several smaller, more meaningful groups. Two commonly used clustering techniques are introduced in the following section: principal component analysis (PCA) and hierarchical clustering. PCA calculates the variance between variables and groups them into a few uncorrelated groups or principal components (PCs) that are orthogonal to each other. Hierarchical clustering is carried out by separating data into many clusters and merging similar clusters together. Here, we use an example of human leukocyte antigen (HLA) supertype classification to demonstrate the usage of the two methods. Two programs, Generating Optimal Linear Partial Least Square Estimations (GOLPE) and Sybyl, are used for PCA and hierarchical clustering, respectively. However, the reader should bear in mind that the methods have been incorporated into other software as well, such as SIMCA, statistiXL, and R.

  6. 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

  7. Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method

    NASA Astrophysics Data System (ADS)

    Jeanmairet, Guillaume; Sharma, Sandeep; Alavi, Ali

    2017-01-01

    In this article we report a stochastic evaluation of the recently proposed multireference linearized coupled cluster theory [S. Sharma and A. Alavi, J. Chem. Phys. 143, 102815 (2015)]. In this method, both the zeroth-order and first-order wavefunctions are sampled stochastically by propagating simultaneously two populations of signed walkers. The sampling of the zeroth-order wavefunction follows a set of stochastic processes identical to the one used in the full configuration interaction quantum Monte Carlo (FCIQMC) method. To sample the first-order wavefunction, the usual FCIQMC algorithm is augmented with a source term that spawns walkers in the sampled first-order wavefunction from the zeroth-order wavefunction. The second-order energy is also computed stochastically but requires no additional overhead outside of the added cost of sampling the first-order wavefunction. This fully stochastic method opens up the possibility of simultaneously treating large active spaces to account for static correlation and recovering the dynamical correlation using perturbation theory. The method is used to study a few benchmark systems including the carbon dimer and aromatic molecules. We have computed the singlet-triplet gaps of benzene and m-xylylene. For m-xylylene, which has proved difficult for standard complete active space self consistent field theory with perturbative correction, we find the singlet-triplet gap to be in good agreement with the experimental values.

  8. Motion estimation using point cluster method and Kalman filter.

    PubMed

    Senesh, M; Wolf, A

    2009-05-01

    The most frequently used method in a three dimensional human gait analysis involves placing markers on the skin of the analyzed segment. This introduces a significant artifact, which strongly influences the bone position and orientation and joint kinematic estimates. In this study, we tested and evaluated the effect of adding a Kalman filter procedure to the previously reported point cluster technique (PCT) in the estimation of a rigid body motion. We demonstrated the procedures by motion analysis of a compound planar pendulum from indirect opto-electronic measurements of markers attached to an elastic appendage that is restrained to slide along the rigid body long axis. The elastic frequency is close to the pendulum frequency, as in the biomechanical problem, where the soft tissue frequency content is similar to the actual movement of the bones. Comparison of the real pendulum angle to that obtained by several estimation procedures--PCT, Kalman filter followed by PCT, and low pass filter followed by PCT--enables evaluation of the accuracy of the procedures. When comparing the maximal amplitude, no effect was noted by adding the Kalman filter; however, a closer look at the signal revealed that the estimated angle based only on the PCT method was very noisy with fluctuation, while the estimated angle based on the Kalman filter followed by the PCT was a smooth signal. It was also noted that the instantaneous frequencies obtained from the estimated angle based on the PCT method is more dispersed than those obtained from the estimated angle based on Kalman filter followed by the PCT method. Addition of a Kalman filter to the PCT method in the estimation procedure of rigid body motion results in a smoother signal that better represents the real motion, with less signal distortion than when using a digital low pass filter. Furthermore, it can be concluded that adding a Kalman filter to the PCT procedure substantially reduces the dispersion of the maximal and minimal

  9. A Poisson nonnegative matrix factorization method with parameter subspace clustering constraint for endmember extraction in hyperspectral imagery

    NASA Astrophysics Data System (ADS)

    Sun, Weiwei; Ma, Jun; Yang, Gang; Du, Bo; Zhang, Liangpei

    2017-06-01

    A new Bayesian method named Poisson Nonnegative Matrix Factorization with Parameter Subspace Clustering Constraint (PNMF-PSCC) has been presented to extract endmembers from Hyperspectral Imagery (HSI). First, the method integrates the liner spectral mixture model with the Bayesian framework and it formulates endmember extraction into a Bayesian inference problem. Second, the Parameter Subspace Clustering Constraint (PSCC) is incorporated into the statistical program to consider the clustering of all pixels in the parameter subspace. The PSCC could enlarge differences among ground objects and helps finding endmembers with smaller spectrum divergences. Meanwhile, the PNMF-PSCC method utilizes the Poisson distribution as the prior knowledge of spectral signals to better explain the quantum nature of light in imaging spectrometer. Third, the optimization problem of PNMF-PSCC is formulated into maximizing the joint density via the Maximum A Posterior (MAP) estimator. The program is finally solved by iteratively optimizing two sub-problems via the Alternating Direction Method of Multipliers (ADMM) framework and the FURTHESTSUM initialization scheme. Five state-of-the art methods are implemented to make comparisons with the performance of PNMF-PSCC on both the synthetic and real HSI datasets. Experimental results show that the PNMF-PSCC outperforms all the five methods in Spectral Angle Distance (SAD) and Root-Mean-Square-Error (RMSE), and especially it could identify good endmembers for ground objects with smaller spectrum divergences.

  10. One-way quantum computing in the optical frequency comb.

    PubMed

    Menicucci, Nicolas C; Flammia, Steven T; Pfister, Olivier

    2008-09-26

    One-way quantum computing allows any quantum algorithm to be implemented easily using just measurements. The difficult part is creating the universal resource, a cluster state, on which the measurements are made. We propose a scalable method that uses a single, multimode optical parametric oscillator (OPO). The method is very efficient and generates a continuous-variable cluster state, universal for quantum computation, with quantum information encoded in the quadratures of the optical frequency comb of the OPO.

  11. 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.

  12. 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…

  13. 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…

  14. Method of identifying clusters representing statistical dependencies in multivariate data

    NASA Technical Reports Server (NTRS)

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

    1975-01-01

    Approach is first to cluster and then to compute spatial boundaries for resulting clusters. Next step is to compute, from set of Monte Carlo samples obtained from scrambled data, estimates of probabilities of obtaining at least as many points within boundaries as were actually observed in original data.

  15. Spatial temporal clustering for hotspot using kulldorff scan statistic method (KSS): A case in Riau Province

    NASA Astrophysics Data System (ADS)

    Hudjimartsu, S. A.; Djatna, T.; Ambarwari, A.; Apriliantono

    2017-01-01

    The forest fires in Indonesia occurs frequently in the dry season. Almost all the causes of forest fires are caused by the human activity itself. The impact of forest fires is the loss of biodiversity, pollution hazard and harm the economy of surrounding communities. To prevent fires required the method, one of them with spatial temporal clustering. Spatial temporal clustering formed grouping data so that the results of these groupings can be used as initial information on fire prevention. To analyze the fires, used hotspot data as early indicator of fire spot. Hotspot data consists of spatial and temporal dimensions can be processed using the Spatial Temporal Clustering with Kulldorff Scan Statistic (KSS). The result of this research is to the effectiveness of KSS method to cluster spatial hotspot in a case within Riau Province and produces two types of clusters, most cluster and secondary cluster. This cluster can be used as an early fire warning information.

  16. Optimal pulse design in quantum control: A unified computational method

    PubMed Central

    Li, Jr-Shin; Ruths, Justin; Yu, Tsyr-Yan; Arthanari, Haribabu; Wagner, Gerhard

    2011-01-01

    Many key aspects of control of quantum systems involve manipulating a large quantum ensemble exhibiting variation in the value of parameters characterizing the system dynamics. Developing electromagnetic pulses to produce a desired evolution in the presence of such variation is a fundamental and challenging problem in this research area. We present such robust pulse designs as an optimal control problem of a continuum of bilinear systems with a common control function. We map this control problem of infinite dimension to a problem of polynomial approximation employing tools from geometric control theory. We then adopt this new notion and develop a unified computational method for optimal pulse design using ideas from pseudospectral approximations, by which a continuous-time optimal control problem of pulse design can be discretized to a constrained optimization problem with spectral accuracy. Furthermore, this is a highly flexible and efficient numerical method that requires low order of discretization and yields inherently smooth solutions. We demonstrate this method by designing effective broadband π/2 and π pulses with reduced rf energy and pulse duration, which show significant sensitivity enhancement at the edge of the spectrum over conventional pulses in 1D and 2D NMR spectroscopy experiments. PMID:21245345

  17. 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.

  18. Differences Between Ward's and UPGMA Methods of Cluster Analysis: Implications for School Psychology.

    ERIC Educational Resources Information Center

    Hale, Robert L.; Dougherty, Donna

    1988-01-01

    Compared the efficacy of two methods of cluster analysis, the unweighted pair-groups method using arithmetic averages (UPGMA) and Ward's method, for students grouped on intelligence, achievement, and social adjustment by both clustering methods. Found UPGMA more efficacious based on output, on cophenetic correlation coefficients generated by each…

  19. A Cluster-Based Method for Test Construction. Research Report 88-3.

    ERIC Educational Resources Information Center

    Boekkooi-Timminga, Ellen

    A new test construction method based on integer linear programming is described. This method selects optimal tests in small amounts of computer time. The new method, called the Cluster-Based Method, assumes that the items in the bank have been grouped according to their item information curves so that items within a group, or cluster, are…

  20. 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

  1. Clusters in the biopharmaceutical industry: toward a new method of analysis.

    PubMed

    Erden, Zeynep; von Krogh, Georg

    2011-05-01

    Clusters are groups of co-located and interconnected firms and institutions linked by commonalities in their strategies and complementarities in their activities and resources. There are several reasons for the geographical clustering of firms in the biopharmaceutical industry. This review unpacks some advantages and disadvantages of cluster participation, and proposes a new method to enable managers and researchers to identify clusters in the biopharmaceutical industry.

  2. 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.

  3. Quantum Conductivity of Nanosystems

    NASA Astrophysics Data System (ADS)

    Pozhar, Liudmila

    2004-03-01

    Quantum statistical mechanical method of Bogoliubov-Tyablikov two-time Green's functions (TTGFs) suggested by Zubarev and Tserkovnikov is generalized to include spatially inhomogeneous systems, such as small semiconductor quantum dots, artificial atoms, etc. The developed formalism is applied to derive a fundamental quantum theory of conductivity of spatially inhomogeneous systems in weak external electromagnetic fields. Conservation equations for the charge and current densities are derived and analyzed. Explicit expressions for the linear (in the field potentials) longitudal and transverse quantum conductivity, dielectric and magnetic susceptibilities are also derived in terms of the equilibrium/steady state charge density - charge density and microcurrent-microcurrent retarded TTGFs. The obtained results are used in conjunction with quantum computations of electronic energy spectra of small clusters of In, Ga and As atoms to predict the quantum conductivity of such clusters.

  4. Sample size calculation for weighted rank tests comparing survival distributions under cluster randomization: a simulation method.

    PubMed

    Jung, Sin-Ho

    2007-01-01

    We propose a sample size calculation method for rank tests comparing two survival distributions under cluster randomization with possibly variable cluster sizes. Here, sample size refers to number of clusters. Our method is based on simulation procedure generating clustered exponential survival variables whose distribution is specified by the marginal hazard rate and the intracluster correlation coefficient. Sample size is calculated given significance level, power, marginal hazard rates (or median survival times) under the alternative hypothesis, intracluster correlation coefficient, accrual rate, follow-up period, and cluster size distribution.

  5. 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.

  6. 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.

  7. Self-consistent phonons: An accurate and practical method to account for anharmonic effects in equilibrium properties of general classical or quantum many-body systems

    NASA Astrophysics Data System (ADS)

    Brown, Sandra E.; Mandelshtam, Vladimir A.

    2016-12-01

    The self-consistent phonons (SCP) method is a practical approach for computing structural and dynamical properties of a general quantum or classical many-body system while incorporating anharmonic effects. However, a convincing demonstration of the accuracy of SCP and its advantages over the standard harmonic approximation is still lacking. Here we apply SCP to classical Lennard-Jones (LJ) clusters and compare with numerically exact results. The close agreement between the two reveals that SCP accurately describes structural properties of the classical LJ clusters from zero-temperature (where the method is exact) up to the temperatures at which the chosen cluster conformation becomes unstable. Given the similarities between thermal and quantum fluctuations, both physically and within the SCP ansatz, the accuracy of classical SCP over a range of temperatures suggests that quantum SCP is also accurate over a range of quantum de Boer parameter Λ = ℏ / (σ√{ mε }) , which describes the degree of quantum character of the system.

  8. Real-space renormalization group method for quantum 1/2 spins on the pyrochlore lattice.

    PubMed

    Garcia-Adeva, Angel J

    2014-04-02

    A simple phenomenological real-space renormalization group method for quantum Heisenberg spins with nearest and next nearest neighbour interactions on a pyrochlore lattice is presented. Assuming a scaling law for the order parameter of two clusters of different sizes, a set of coupled equations that gives the fixed points of the renormalization group transformation and, thus, the critical temperatures and ordered phases of the system is found. The particular case of spins 1/2 is studied in detail. Furthermore, to simplify the mathematical details, from all the possible phases arising from the renormalization group transformation, only those phases in which the magnetic lattice is commensurate with a subdivision of the crystal lattice into four interlocked face-centred cubic sublattices are considered. These correspond to a quantum spin liquid, ferromagnetic order, or non-collinear order in which the total magnetic moment of a tetrahedral unit is zero. The corresponding phase diagram is constructed and the differences with respect to the classical model are analysed. It is found that this method reproduces fairly well the phase diagram of the pyrochlore lattice under the aforementioned constraints.

  9. On the stability of perfluoroalkyl-substituted singlet carbenes: a coupled-cluster quantum chemical study.

    PubMed

    Rozhenko, Alexander B; Schoeller, Wolfgang W; Leszczynski, Jerzy

    2014-02-27

    A series of trifluoromethyl-substituted carbenes R-C(:)-CF3 (R = NMe2, OMe, F, PMe2, P(NMe2)2, P(N(Pr-i)2)2, SMe, Cl); (dimethylamino)(perfluoroalkyl)carbenes Me2N-C(:)-R (R = CF3, C2F5, n-C3F7, i-C3F7, and t-C4F9) and symmetrically substituted carbenes R-C(:)-R (R = NMe2, OMe, F, PMe2, SMe, Cl) have been investigated by means of quantum chemistry methods. Different levels of approximation were used, including the CCSD(T) approach also known in quantum chemistry as the "golden standard", in combination with three different basis sets (TZVP, cc-pVDZ, cc-pVTZ). Relative stabilities of carbenes have been estimated using the differences between the singlet and triplet ground state energies (ΔEST) and energies of the hydrogenation reaction for the singlet and triplet ground states of the carbenes. The latter seem to correlate better with stability of carbenes than the ΔEST values. The (13)C NMR chemical shifts of the methylidene carbon indicate the more high-field chemical shift values in the known, isolable carbenes compared to the unstable ones. This is the first report on the expected chemical shifts in the highly unstable singlet carbenes. Using these criteria, some carbene structures from the studied series (as, for instance, Me2N-C(:)-CF3, Me2N-C(:)-C3F7-i) are proposed as good candidates for the experimental preparation.

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

    PubMed

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

    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 Schrödinger 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.

  11. 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.

  12. Projector Quantum Monte Carlo Method for Nonlinear Wave Functions

    NASA Astrophysics Data System (ADS)

    Schwarz, Lauretta R.; Alavi, A.; Booth, George H.

    2017-04-01

    We reformulate the projected imaginary-time evolution of the full configuration interaction quantum Monte Carlo method in terms of a Lagrangian minimization. This naturally leads to the admission of polynomial complex wave function parametrizations, circumventing the exponential scaling of the approach. While previously these functions have traditionally inhabited the domain of variational Monte Carlo approaches, we consider recent developments for the identification of deep-learning neural networks to optimize this Lagrangian, which can be written as a modification of the propagator for the wave function dynamics. We demonstrate this approach with a form of tensor network state, and use it to find solutions to the strongly correlated Hubbard model, as well as its application to a fully periodic ab initio graphene sheet. The number of variables which can be simultaneously optimized greatly exceeds alternative formulations of variational Monte Carlo methods, allowing for systematic improvability of the wave function flexibility towards exactness for a number of different forms, while blurring the line between traditional variational and projector quantum Monte Carlo approaches.

  13. The Cluster Variation Method: A Primer for Neuroscientists

    PubMed Central

    Maren, Alianna J.

    2016-01-01

    Effective Brain–Computer Interfaces (BCIs) require that the time-varying activation patterns of 2-D neural ensembles be modelled. The cluster variation method (CVM) offers a means for the characterization of 2-D local pattern distributions. This paper provides neuroscientists and BCI researchers with a CVM tutorial that will help them to understand how the CVM statistical thermodynamics formulation can model 2-D pattern distributions expressing structural and functional dynamics in the brain. The premise is that local-in-time free energy minimization works alongside neural connectivity adaptation, supporting the development and stabilization of consistent stimulus-specific responsive activation patterns. The equilibrium distribution of local patterns, or configuration variables, is defined in terms of a single interaction enthalpy parameter (h) for the case of an equiprobable distribution of bistate (neural/neural ensemble) units. Thus, either one enthalpy parameter (or two, for the case of non-equiprobable distribution) yields equilibrium configuration variable values. Modeling 2-D neural activation distribution patterns with the representational layer of a computational engine, we can thus correlate variational free energy minimization with specific configuration variable distributions. The CVM triplet configuration variables also map well to the notion of a M = 3 functional motif. This paper addresses the special case of an equiprobable unit distribution, for which an analytic solution can be found. PMID:27706022

  14. Cluster-cell calculation using the method of generalized homogenization

    SciTech Connect

    Laletin, N.I.; Boyarinov, V.F.

    1988-05-01

    The generalized-homogenization method (GHM), used for solving the neutron transfer equation, was applied to calculating the neutron distribution in the cluster cell with a series of cylindrical cells with cylindrically coaxial zones. Single-group calculations of the technological channel of the cell of an RBMK reactor were performed using GHM. The technological channel was understood to be the reactor channel, comprised of the zirconium rod, the water or steam-water mixture, the uranium dioxide fuel element, and the zirconium tube, together with the adjacent graphite layer. Calculations were performed for channels with no internal sources and with unit incoming current at the external boundary as well as for channels with internal sources and zero current at the external boundary. The PRAKTINETs program was used to calculate the symmetric neutron distributions in the microcell and in channels with homogenized annular zones. The ORAR-TsM program was used to calculate the antisymmetric distribution in the microcell. The accuracy of the calculations were compared for the two channel versions.

  15. 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.

  16. 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.

  17. Phosphorescence quantum yield enhanced by intermolecular hydrogen bonds in Cu4I4 clusters in the solid state.

    PubMed

    Mazzeo, Paolo P; Maini, Lucia; Petrolati, Alex; Fattori, Valeria; Shankland, Kenneth; Braga, Dario

    2014-07-07

    Organo-copper(i) halide complexes with a Cu4I4 cubane core and cyclic amines as ligands have been synthesized and their crystal structures have been defined. Their solid state photophysical properties have been measured and correlated with the crystal structure and packing. A unique and remarkably high luminescence quantum yield (76%) has been measured for one of the complexes having the cubane clusters arranged in a columnar structure and held together by N-HI hydrogen bonds. This high luminescence quantum yield is correlated with a slow radiationless deactivation rate of the excited state and suggests a rather strong enhancement of the cubane core rigidity bestowed by the hydrogen bond pattern. Some preliminary thin film deposition experiments show that these compounds could be considered to be good candidates for applications in electroluminescent devices because of their bright luminescence, low cost and relatively easy synthesis processes.

  18. Quantum realization of the bilinear interpolation method for NEQR.

    PubMed

    Zhou, Ri-Gui; Hu, Wenwen; Fan, Ping; Ian, Hou

    2017-05-31

    In recent years, quantum image processing is one of the most active fields in quantum computation and quantum information. Image scaling as a kind of image geometric transformation has been widely studied and applied in the classical image processing, however, the quantum version of which does not exist. This paper is concerned with the feasibility of the classical bilinear interpolation based on novel enhanced quantum image representation (NEQR). Firstly, the feasibility of the bilinear interpolation for NEQR is proven. Then the concrete quantum circuits of the bilinear interpolation including scaling up and scaling down for NEQR are given by using the multiply Control-Not operation, special adding one operation, the reverse parallel adder, parallel subtractor, multiplier and division operations. Finally, the complexity analysis of the quantum network circuit based on the basic quantum gates is deduced. Simulation result shows that the scaled-up image using bilinear interpolation is clearer and less distorted than nearest interpolation.

  19. Chemical physics without the Born-Oppenheimer approximation: The molecular coupled-cluster method

    NASA Astrophysics Data System (ADS)

    Monkhorst, Hendrik J.

    1987-08-01

    The Born-Oppenheimer (BO) and Born-Huang (BH) treatments of molecular eigenstates are reexamined. It is argued that in application of the BO approximation to nonrigid molecules and chemical dynamics involving single potential-energy surfaces (PES's), errors on the order of tens of percents can easily occur in many computed properties. Introduction of a BH expansion (in BO states) will always lead to poor convergence when the BO approximation fails; its diagonal (or adiabatic) approximation will not change this situation. The main problem in the above applications is the absence of well-developed, well-separated minima in the PES (or no minima at all). Inspired by a non-BO view of a molecule by Essén [Int. J. Quantum Chem. 12, 721 (1977)], a molecular coupled-cluster (MCC) method is formulated. An Essén molecule consists of neutral subunits (``atoms''), weakly interacting (``bonds'') in some spatial arrangement (``structure''). The quasiseparation in collective and individual motions within the molecule comes about by virtue of the virial theorem, not the smallness of the electron-to-nuclear mass ratio. The MCC method not only should converge well in the cluster sizes, but it also is capable of describing electronic shell and molecular geometric structures. It can be viewed as the workable formalism for Essén's physical picture of a molecule. The time-independent and time-dependent versions are described. The latter one is useful for scattering, chemical dynamics, laser chemistry, half-collisions, and any other phenomena that can be described as the time evolution of many-particle wave packets. Close relationship to time-dependent Hartree-Fock theory exists. A few implementational aspects are discussed, such as symmetry, conservation laws, approximations, numerical techniques, as well as a possible relation with a non-BO PES. Appendixes contain mathematical details.

  20. A Survey of Quantum Programming Languages: History, Methods, and Tools

    DTIC Science & Technology

    2008-01-01

    Simulating physics with computers,” in International Journal of Theoretical Physics 21(6–7), pp. 467–488, 1982. [5] J. Preskill, “ Lecture notes...time [4]. Preskill credits Paul Benioff [5] with making this proposal concomitantly with Feynman . However, the roots of quantum programming go far... physically realizable quantum computer [25]. In 2004 van Tonder [26] defined a quantum lambda calculus for pure quantum computation (no measurements take

  1. 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.

  2. 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.

  3. High-Efficient Arbitrated Quantum Signature Scheme Based on Cluster States

    NASA Astrophysics Data System (ADS)

    Fatahi, Negin; Naseri, Mosayeb; Gong, Li-Hua; Liao, Qing-Hong

    2017-02-01

    The arbitrated quantum signature characteristics including the security and the efficiency are investigated and a new efficient and secure arbitrated quantum signature is proposed. It is shown that the proposed scheme exhibits an efficiency of 64 %. Furthermore, to gain a higher security, the decoy photons security checking is employed.

  4. 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

  5. Lateral interdot carrier transfer in an InAs quantum dot cluster grown on a pyramidal GaAs surface.

    PubMed

    Liang, B L; Wong, P S; Pavarelli, N; Tatebayashi, J; Ochalski, T J; Huyet, G; Huffaker, D L

    2011-02-04

    InAs quantum dot clusters (QDCs), which consist of three closely spaced QDs, are formed on nano-facets of GaAs pyramidal structures by selective-area growth using metal-organic chemical vapor deposition. Photoluminescence (PL) and time-resolved PL (TRPL) experiments, measured in the PL linewidth, peak energy and QD emission dynamics indicate lateral carrier transfer within QDCs with an interdot carrier tunneling time of 910 ps under low excitation conditions. This study demonstrates the controlled formation of laterally coupled QDCs, providing a new approach to fabricate patterned QD molecules for optical computing applications.

  6. Absorption diagnostics of quantum size effect on the excited states of SbI3 clusters in FAU zeolite

    NASA Astrophysics Data System (ADS)

    Virko, Sergij V.; Motsnyi, Fedir V.; Telbiz, German M.

    1998-04-01

    We report the absorption spectra (at 10 K) for SbI3 clusters with molecular numbers 1/2, 1 and 2 which were created in FAU-zeolite cages. At 2.0 - 3.7 eV there appear bands whose energies strongly depends of the loading densities of SbI3 molecules. These energies are remarkable blue shifted compared with the one of the bulk exciton (2.615 eV). This shift is interpreted in terms of the quantum size effect. The observed blue-shift of absorption bands coincides with one calculated in mh/me>>1 approximation (typical for MI3 layered crystals).

  7. 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.

  8. Cluster Size Statistic and Cluster Mass Statistic: Two Novel Methods for Identifying Changes in Functional Connectivity Between Groups or Conditions

    PubMed Central

    Ing, Alex; Schwarzbauer, Christian

    2014-01-01

    Functional connectivity has become an increasingly important area of research in recent years. At a typical spatial resolution, approximately 300 million connections link each voxel in the brain with every other. This pattern of connectivity is known as the functional connectome. Connectivity is often compared between experimental groups and conditions. Standard methods used to control the type 1 error rate are likely to be insensitive when comparisons are carried out across the whole connectome, due to the huge number of statistical tests involved. To address this problem, two new cluster based methods – the cluster size statistic (CSS) and cluster mass statistic (CMS) – are introduced to control the family wise error rate across all connectivity values. These methods operate within a statistical framework similar to the cluster based methods used in conventional task based fMRI. Both methods are data driven, permutation based and require minimal statistical assumptions. Here, the performance of each procedure is evaluated in a receiver operator characteristic (ROC) analysis, utilising a simulated dataset. The relative sensitivity of each method is also tested on real data: BOLD (blood oxygen level dependent) fMRI scans were carried out on twelve subjects under normal conditions and during the hypercapnic state (induced through the inhalation of 6% CO2 in 21% O2 and 73%N2). Both CSS and CMS detected significant changes in connectivity between normal and hypercapnic states. A family wise error correction carried out at the individual connection level exhibited no significant changes in connectivity. PMID:24906136

  9. 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.

  10. 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.

  11. 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.

  12. Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods

    NASA Astrophysics Data System (ADS)

    Christensen, Anders S.; Kromann, Jimmy C.; Jensen, Jan H.; Cui, Qiang

    2017-10-01

    To facilitate further development of approximate quantum mechanical methods for condensed phase applications, we present a new benchmark dataset of intermolecular interaction energies in the solution phase for a set of 15 dimers, each containing one charged monomer. The reference interaction energy in solution is computed via a thermodynamic cycle that integrates dimer binding energy in the gas phase at the coupled cluster level and solute-solvent interaction with density functional theory; the estimated uncertainty of such calculated interaction energy is ±1.5 kcal/mol. The dataset is used to benchmark the performance of a set of semi-empirical quantum mechanical (SQM) methods that include DFTB3-D3, DFTB3/CPE-D3, OM2-D3, PM6-D3, PM6-D3H+, and PM7 as well as the HF-3c method. We find that while all tested SQM methods tend to underestimate binding energies in the gas phase with a root-mean-squared error (RMSE) of 2-5 kcal/mol, they overestimate binding energies in the solution phase with an RMSE of 3-4 kcal/mol, with the exception of DFTB3/CPE-D3 and OM2-D3, for which the systematic deviation is less pronounced. In addition, we find that HF-3c systematically overestimates binding energies in both gas and solution phases. As most approximate QM methods are parametrized and evaluated using data measured or calculated in the gas phase, the dataset represents an important first step toward calibrating QM based methods for application in the condensed phase where polarization and exchange repulsion need to be treated in a balanced fashion.

  13. A clustering method of Chinese medicine prescriptions based on modified firefly algorithm.

    PubMed

    Yuan, Feng; Liu, Hong; Chen, Shou-Qiang; Xu, Liang

    2016-12-01

    This paper is aimed to study the clustering method for Chinese medicine (CM) medical cases. The traditional K-means clustering algorithm had shortcomings such as dependence of results on the selection of initial value, trapping in local optimum when processing prescriptions form CM medical cases. Therefore, a new clustering method based on the collaboration of firefly algorithm and simulated annealing algorithm was proposed. This algorithm dynamically determined the iteration of firefly algorithm and simulates sampling of annealing algorithm by fitness changes, and increased the diversity of swarm through expansion of the scope of the sudden jump, thereby effectively avoiding premature problem. The results from confirmatory experiments for CM medical cases suggested that, comparing with traditional K-means clustering algorithms, this method was greatly improved in the individual diversity and the obtained clustering results, the computing results from this method had a certain reference value for cluster analysis on CM prescriptions.

  14. Synthesis of a uranyl persulfide complex and quantum chemical studies of formation and topologies of hypothetical uranyl persulfide cage clusters.

    PubMed

    Grant, Daniel J; Weng, Zhehui; Jouffret, Laurent J; Burns, Peter C; Gagliardi, Laura

    2012-07-16

    The compound Na(4)[(UO(2))(S(2))(3)](CH(3)OH)(8) was synthesized at room temperature in an oxygen-free environment. It contains a rare example of the [(UO(2))(S(2))(3)](4-) complex in which a uranyl ion is coordinated by three bidentate persulfide groups. We examined the possible linkage of these units to form nanoscale cage clusters analogous to those formed from uranyl peroxide polyhedra. Quantum chemical calculations at the density functional and multiconfigurational wave function levels show that the uranyl-persulfide-uranyl, U-(S(2))-U, dihedral angles of model clusters are bent due to partial covalent interactions. We propose that this bent interaction will favor assembly of uranyl ions through persulfide bridges into curved structures, potentially similar to the family of nanoscale cage clusters built from uranyl peroxide polyhedra. However, the U-(S(2))-U dihedral angles predicted for several model structures may be too tight for them to self-assemble into cage clusters with fullerene topologies in the absence of other uranyl-ion bridges that adopt a flatter configuration. Assembly of species such as [(UO(2))(S(2))(SH)(4)](4-) or [(UO(2))(S(2))(C(2)O(4))(4)](4-) into fullerene topologies with ~60 vertices may be favored by use of large counterions.

  15. Bootstrap-based methods for estimating standard errors in Cox's regression analyses of clustered event times.

    PubMed

    Xiao, Yongling; Abrahamowicz, Michal

    2010-03-30

    We propose two bootstrap-based methods to correct the standard errors (SEs) from Cox's model for within-cluster correlation of right-censored event times. The cluster-bootstrap method resamples, with replacement, only the clusters, whereas the two-step bootstrap method resamples (i) the clusters, and (ii) individuals within each selected cluster, with replacement. In simulations, we evaluate both methods and compare them with the existing robust variance estimator and the shared gamma frailty model, which are available in statistical software packages. We simulate clustered event time data, with latent cluster-level random effects, which are ignored in the conventional Cox's model. For cluster-level covariates, both proposed bootstrap methods yield accurate SEs, and type I error rates, and acceptable coverage rates, regardless of the true random effects distribution, and avoid serious variance under-estimation by conventional Cox-based standard errors. However, the two-step bootstrap method over-estimates the variance for individual-level covariates. We also apply the proposed bootstrap methods to obtain confidence bands around flexible estimates of time-dependent effects in a real-life analysis of cluster event times.

  16. Entropy generation in Gaussian quantum transformations: applying the replica method to continuous-variable quantum information theory

    NASA Astrophysics Data System (ADS)

    Gagatsos, Christos N.; Karanikas, Alexandros I.; Kordas, Georgios; Cerf, Nicolas J.

    2016-02-01

    In spite of their simple description in terms of rotations or symplectic transformations in phase space, quadratic Hamiltonians such as those modelling the most common Gaussian operations on bosonic modes remain poorly understood in terms of entropy production. For instance, determining the quantum entropy generated by a Bogoliubov transformation is notably a hard problem, with generally no known analytical solution, while it is vital to the characterisation of quantum communication via bosonic channels. Here we overcome this difficulty by adapting the replica method, a tool borrowed from statistical physics and quantum field theory. We exhibit a first application of this method to continuous-variable quantum information theory, where it enables accessing entropies in an optical parametric amplifier. As an illustration, we determine the entropy generated by amplifying a binary superposition of the vacuum and a Fock state, which yields a surprisingly simple, yet unknown analytical expression.

  17. 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.

  18. An empirical method to cluster objective nebulizer adherence data among adults with cystic fibrosis

    PubMed Central

    Hoo, Zhe H; Campbell, Michael J; Curley, Rachael; Wildman, Martin J

    2017-01-01

    Background The purpose of using preventative inhaled treatments in cystic fibrosis is to improve health outcomes. Therefore, understanding the relationship between adherence to treatment and health outcome is crucial. Temporal variability, as well as absolute magnitude of adherence affects health outcomes, and there is likely to be a threshold effect in the relationship between adherence and outcomes. We therefore propose a pragmatic algorithm-based clustering method of objective nebulizer adherence data to better understand this relationship, and potentially, to guide clinical decisions. Methods to cluster adherence data This clustering method consists of three related steps. The first step is to split adherence data for the previous 12 months into four 3-monthly sections. The second step is to calculate mean adherence for each section and to score the section based on mean adherence. The third step is to aggregate the individual scores to determine the final cluster (“cluster 1” = very low adherence; “cluster 2” = low adherence; “cluster 3” = moderate adherence; “cluster 4” = high adherence), and taking into account adherence trend as represented by sequential individual scores. The individual scores should be displayed along with the final cluster for clinicians to fully understand the adherence data. Three illustrative cases We present three cases to illustrate the use of the proposed clustering method. Conclusion This pragmatic clustering method can deal with adherence data of variable duration (ie, can be used even if 12 months’ worth of data are unavailable) and can cluster adherence data in real time. Empirical support for some of the clustering parameters is not yet available, but the suggested classifications provide a structure to investigate parameters in future prospective datasets in which there are accurate measurements of nebulizer adherence and health outcomes. PMID:28392678

  19. Cluster cross sections from pickup measurements: Are the established methods consistent?

    NASA Astrophysics Data System (ADS)

    Fedor, J.; Poterya, V.; Pysanenko, A.; Fárník, M.

    2011-09-01

    Pickup of several molecules, H2O, HBr, and CH3OH, and Ar atoms on free ArN clusters has been investigated in a molecular beam experiment. The pickup cross sections of the clusters with known mean sizes, bar{N}≈ 150 and 260 were measured by two independent methods: (i) the cluster beam velocity decrease due to the momentum transfer of the picked up molecules to the clusters, and (ii) Poisson distribution of a selected cluster fragment ion as a function of the pickup pressure. In addition, the pickup cross sections were calculated using molecular dynamics and Monte Carlo simulations. The simulations support the results of the velocity measurements. On the other hand, the Poisson distributions yield significantly smaller cross sections, inconsistent with the known ArN cluster sizes. These results are discussed in terms of: (i) an incomplete coagulation of guest molecules on the argon clusters when two or more molecules are picked up; and (ii) the fragmentation pattern of the embedded molecules and their clusters upon ionization on the Ar cluster. We conclude that the Poisson distribution method has to be cautiously examined, if conclusions should be drawn about the cluster cross section, or the mean cluster size bar{N}, and the number of picked up molecules.

  20. Classification of excessive domestic water consumption using Fuzzy Clustering Method

    NASA Astrophysics Data System (ADS)

    Zairi Zaidi, A.; Rasmani, Khairul A.

    2016-08-01

    Demand for clean and treated water is increasing all over the world. Therefore it is crucial to conserve water for better use and to avoid unnecessary, excessive consumption or wastage of this natural resource. Classification of excessive domestic water consumption is a difficult task due to the complexity in determining the amount of water usage per activity, especially as the data is known to vary between individuals. In this study, classification of excessive domestic water consumption is carried out using a well-known Fuzzy C-Means (FCM) clustering algorithm. Consumer data containing information on daily, weekly and monthly domestic water usage was employed for the purpose of classification. Using the same dataset, the result produced by the FCM clustering algorithm is compared with the result obtained from a statistical control chart. The finding of this study demonstrates the potential use of the FCM clustering algorithm for the classification of domestic consumer water consumption data.

  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. Selective spin transport through a quantum heterostructure: Transfer matrix method

    NASA Astrophysics Data System (ADS)

    Dey, Moumita; Maiti, Santanu K.

    2016-09-01

    In the present work, we propose that a one-dimensional quantum heterostructure composed of magnetic and non-magnetic (NM) atomic sites can be utilized as a spin filter for a wide range of applied bias voltage. A simple tight-binding framework is given to describe the conducting junction where the heterostructure is coupled to two semi-infinite one-dimensional NM electrodes. Based on transfer matrix method, all the calculations are performed numerically which describe two-terminal spin-dependent transmission probability along with junction current through the wire. Our detailed analysis may provide fundamental aspects of selective spin transport phenomena in one-dimensional heterostructures at nanoscale level.

  3. Methods to Characterize the Oligonucleotide Functionalization of Quantum Dots.

    PubMed

    Weichelt, Richard; Leubner, Susanne; Henning-Knechtel, Anja; Mertig, Michael; Gaponik, Nikolai; Schmidt, Thorsten-Lars; Eychmüller, Alexander

    2016-09-01

    Currently, DNA nanotechnology offers the most programmable, scalable, and accurate route for the self-assembly of matter with nanometer precision into 1, 2, or 3D structures. One example is DNA origami that is well suited to serve as a molecularly defined "breadboard", and thus, to organize various nanomaterials such as nanoparticles into hybrid systems. Since the controlled assembly of quantum dots (QDs) is of high interest in the field of photonics and other optoelectronic applications, a more detailed view on the functionalization of QDs with oligonucleotides shall be achieved. In this work, four different methods are presented to characterize the functionalization of thiol-capped cadmium telluride QDs with oligonucleotides and for the precise quantification of the number of oligonucleotides bound to the QD surface. This study enables applications requiring the self-assembly of semiconductor-oligonucleotide hybrid materials and proves the conjugation success in a simple and straightforward manner.

  4. 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.

  5. 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.

  6. Hydrogen-bond cooperative effects in small cyclic water clusters as revealed by the interacting quantum atoms approach.

    PubMed

    Guevara-Vela, José Manuel; Chávez-Calvillo, Rodrigo; García-Revilla, Marco; Hernández-Trujillo, Jesús; Christiansen, Ove; Francisco, Evelio; Martín Pendás, Angel; Rocha-Rinza, Tomás

    2013-10-11

    The cooperative effects of hydrogen bonding in small water clusters (H2 O)n (n=3-6) have been studied by using the partition of the electronic energy in accordance with the interacting quantum atoms (IQA) approach. The IQA energy splitting is complemented by a topological analysis of the electron density (ρ(r)) compliant with the quantum theory of atoms-in-molecules (QTAIM) and the calculation of electrostatic interactions by using one- and two-electron integrals, thereby avoiding convergence issues inherent to a multipolar expansion. The results show that the cooperative effects of hydrogen bonding in small water clusters arise from a compromise between: 1) the deformation energy (i.e., the energy necessary to modify the electron density and the configuration of the nuclei of the isolated water molecules to those within the water clusters), and 2) the interaction energy (Eint ) of these contorted molecules in (H2 O)n . Whereas the magnitude of both deformation and interaction energies is enhanced as water molecules are added to the system, the augmentation of the latter becomes dominant when the size of the cluster is increased. In addition, the electrostatic, classic, and exchange components of Eint for a pair of water molecules in the cluster (H2 O)n-1 become more attractive when a new H2 O unit is incorporated to generate the system (H2 O)n with the last-mentioned contribution being consistently the most important part of Eint throughout the hydrogen bonds under consideration. This is opposed to the traditional view, which regards hydrogen bonding in water as an electrostatically driven interaction. Overall, the trends of the delocalization indices, δ(Ω,Ω'), the QTAIM atomic charges, the topology of ρ(r), and the IQA results altogether show how polarization, charge transfer, electrostatics, and covalency contribute to the cooperative effects of hydrogen bonding in small water clusters. It is our hope that the analysis presented in this paper could

  7. Silver quantum cluster (ag9 )-grafted graphitic carbon nitride nanosheets for photocatalytic hydrogen generation and dye degradation.

    PubMed

    Sridharan, Kishore; Jang, Eunyong; Park, Jung Hyun; Kim, Jong-Ho; Lee, Jung-Ho; Park, Tae Joo

    2015-06-15

    We report the visible-light photocatalytic properties of a composite system consisting of silver quantum clusters [Ag9 (H2 MSA)7 ] (H2 MSA=mercaptosuccinic acid) embedded on graphitic carbon nitride nanosheets (AgQCs-GCN). The composites were prepared through a simple chemical route; their structural, chemical, morphological, and optical properties were characterized by using X-ray diffraction (XRD), energy dispersive X-ray spectroscopy, transmission electron microscopy, UV/Vis diffuse reflectance spectroscopy, and photoluminescence spectroscopy. Embedment of [Ag9 (H2 MSA)7 ] on graphitic carbon nitride nanosheets (GCN) resulted in extended visible-light absorption through multiple single-electron transitions in Ag quantum clusters and an effective electronic structure for hydroxyl radical generation, which enabled increased activity in the photocatalytic degradation of methylene blue and methyl orange dye molecules compared with pristine GCN and silver nanoparticle-grafted GCN (AgNPs-GCN). Similarly, the amount of hydrogen generated by using AgQCs-GCN was 1.7 times higher than pristine GCN. However, the rate of hydrogen generated using AgQCs-GCN was slightly less than that of AgNPs-GCN because of surface hydroxyl radical formation. The plausible photocatalytic processes are discussed in detail.

  8. Refined entanglement concentration for electron-spin entangled cluster states with quantum-dot spins in optical microcavities

    NASA Astrophysics Data System (ADS)

    Du, Fang-Fang; Long, Gui-Lu

    2017-01-01

    We present a refined entanglement concentration protocol (ECP) for an arbitrary unknown less-entangled four-electron-spin cluster state by exploring the optical selection rules derived from the quantum-dot spins in one-sided optical microcavities. In our ECP, the parties obtain not only the four-electron-spin systems in the partial entanglement with two unknown parameters, but also the less-entangled two-electron-spin systems in the first step. Utilizing the above preserved systems as the resource for the second step of our ECP, the parties can obtain a standard cluster state by keeping the robust odd-parity instances with two parity-check gates. Meanwhile, the systems in the rest three instances can be used as the resource in the next round of our ECP. The success probability of our ECP is largely increased by iteration of the ECP process. Moreover, all the coefficients of our ECP are unknown for the parties without assistance of extra single electron-spin, so our ECP maybe has good applications in quantum communication network in the future.

  9. 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.

  10. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2009-09-01

    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.

  12. 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.

  13. Influence of Detection Method and Study Area Scale on Syphilis Cluster Identification in North Carolina.

    PubMed

    Escamilla, Veronica; Hampton, Kristen H; Gesink, Dionne C; Serre, Marc L; Emch, Michael; Leone, Peter A; Samoff, Erika; Miller, William C

    2016-04-01

    Identifying geographical clusters of sexually transmitted infections can aid in targeting prevention and control efforts. However, detectable clusters can vary between detection methods because of different underlying assumptions. Furthermore, because disease burden is not geographically homogenous, the reference population is sensitive to the study area scale, affecting cluster outcomes. We investigated the influence of cluster detection method and geographical scale on syphilis cluster detection in Mecklenburg County, North Carolina. We analyzed primary and secondary syphilis cases reported in North Carolina (2003-2010). Primary and secondary syphilis incidence rates were estimated using census tract-level population estimates. We used 2 cluster detection methods: local Moran's I using an areal adjacency matrix and Kulldorff's spatial scan statistic using a variable size moving circular window. We evaluated 3 study area scales: North Carolina, Piedmont region, and Mecklenburg County. We focused our investigation on Mecklenburg, an urban county with historically high syphilis rates. Syphilis clusters detected using local Moran's I and Kulldorff's scan statistic overlapped but varied in size and composition. Because we reduced the scale to a high-incidence urban area, the reference syphilis rate increased, leading to the identification of smaller clusters with higher incidence. Cluster demographic characteristics differed when the study area was reduced to a high-incidence urban county. Our results underscore the importance of selecting the correct scale for analysis to more precisely identify areas with high disease burden. A more complete understanding of high-burden cluster location can inform resource allocation for geographically targeted sexually transmitted infection interventions.

  14. Predicting low-thermal-conductivity Si-Ge nanowires with a modified cluster expansion method

    NASA Astrophysics Data System (ADS)

    Kristensen, Jesper; Zabaras, Nicholas J.

    2015-02-01

    We introduce the cluster-expansion ghost-lattice method, which extends the applicability of existing cluster-expansion software, to cluster expand structures of arbitrary finite and infinite geometries in a fast, unique, and transferable way. The ghost site that is introduced zeroes the cluster function of any cluster which includes it. This enables the use of bulk clusters grouped by bulk symmetries in nonbulk systems and distinguishes the cluster-expansion ghost-lattice method from a regular ternary cluster expansion with an inactive vacuum atom type. Even though the method does not treat surface terms, it can be used as an efficient way to obtain the bulk term in D. Lerch et al. [Modell. Simul. Mater. Sci. Eng. 17, 055003 (2009), 10.1088/0965-0393/17/5/055003]. We use the method to learn the thermal conductivity of Si-Ge nanowires, oriented along the [111] direction on a diamond lattice, versus their configuration of Si and Ge atoms. Once learned, the ghost-lattice cluster-expansion method is shown to be able to predict the lowest-thermal-conductivity nanowire configuration, in agreement with the configuration found in M. Chan et al. [Phys. Rev. B 81, 174303 (2010), 10.1103/PhysRevB.81.174303].

  15. 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.

  16. Quantum

    NASA Astrophysics Data System (ADS)

    Elbaz, Edgard

    This book gives a new insight into the interpretation of quantum mechanics (stochastic, integral paths, decoherence), a completely new treatment of angular momentum (graphical spin algebra) and an introduction to Fermion fields (Dirac equation) and Boson fields (e.m. and Higgs) as well as an introduction to QED (quantum electrodynamics), supersymmetry and quantum cosmology.

  17. 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…

  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. The coupled cluster method and entanglement in three fermion systems

    NASA Astrophysics Data System (ADS)

    Lévay, Péter; Nagy, Szilvia; Pipek, János; Sárosi, Gábor

    2017-01-01

    The Coupled Cluster (CC) and full CI expansions are studied for three fermions with six and seven modes. Surprisingly the CC expansion is tailor made to characterize the usual stochastic local operations and classical communication (SLOCC) entanglement classes. It means that the notion of a SLOCC transformation shows up quite naturally as a one relating the CC and CI expansions, and going from the CI expansion to the CC one is equivalent to obtaining a form for the state where the structure of the entanglement classes is transparent. In this picture, entanglement is characterized by the parameters of the cluster operators describing transitions from occupied states to singles, doubles, and triples of non-occupied ones. Using the CC parametrization of states in the seven-mode case, we give a simple formula for the unique SLOCC invariant J . Then we consider a perturbation problem featuring a state from the unique SLOCC class characterized by J ≠ 0 . For this state with entanglement generated by doubles, we investigate the phenomenon of changing the entanglement type due to the perturbing effect of triples. We show that there are states with real amplitudes such that their entanglement encoded into configurations of clusters of doubles is protected from errors generated by triples. Finally we put forward a proposal to use the parameters of the cluster operator describing transitions to doubles for entanglement characterization. Compared to the usual SLOCC classes, this provides a coarse grained approach to fermionic entanglement.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. International journal of quantum chemistry. Quantum Chemistry Symposium Number 27: Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods

    NASA Astrophysics Data System (ADS)

    Lowdin, Per-Olov; Ohrn, N. Y.; Sabin, John R.; Zerner, Michael C.

    1993-03-01

    The topics covered at the 33rd annual Sanibel Symposium, organized by the faculty and staff of the Quantum Theory Project of the University of Florida, and held March 13 - 20, 1993, include advanced scientific computing, interaction of photons and matter, quantum molecular dynamics, electronic structure methods, polymeric systems, and quantum chemical methods for extended systems.

  5. Accurate Long-Time Mixed Quantum-Classical Liouville Dynamics via the Transfer Tensor Method.

    PubMed

    Kananenka, Alexei A; Hsieh, Chang-Yu; Cao, Jianshu; Geva, Eitan

    2016-12-01

    In this Letter, we combine the recently introduced transfer tensor method with the mixed quantum-classical Liouville method. The resulting protocol provides an accurate, general, flexible and robust new route for simulating the reduced dynamics of the quantum subsystem for arbitrarily long times, starting with computationally feasible short-time mixed quantum-classical Liouville dynamical maps. The accuracy and feasibility of the methodology are demonstrated on a spin-boson benchmark model.

  6. 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.

  7. Methods and Patterns for User-Friendly Quantum Programming.

    PubMed

    Singh, Alexandros; Giannakis, Konstantinos; Kastampolidou, Kalliopi; Papalitsas, Christos

    2017-01-01

    The power and efficiency of particular quantum algorithms over classical ones has been proved. The rise of quantum computing and algorithms has highlighted the need for appropriate programming means and tools. Here, we present a brief overview of some techniques and a proposed methodology in writing quantum programs and designing languages. Our approach offers "user-friendly" features to ease the development of such programs. We also give indicative snippets in an untyped fragment of the Qumin language, describing well-known quantum algorithms.

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

    NASA Astrophysics Data System (ADS)

    Gelman, David; Schwartz, Steven D.

    2008-07-01

    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.

  9. Sulfate radical oxidation of aromatic contaminants: a detailed assessment of density functional theory and high-level quantum chemical methods.

    PubMed

    Pari, Sangavi; Wang, Inger A; Liu, Haizhou; Wong, Bryan M

    2017-03-22

    Advanced oxidation processes that utilize highly oxidative radicals are widely used in water reuse treatment. In recent years, the application of sulfate radical (SO4˙(-)) as a promising oxidant for water treatment has gained increasing attention. To understand the efficiency of SO4˙(-) in the degradation of organic contaminants in wastewater effluent, it is important to be able to predict the reaction kinetics of various SO4˙(-)-driven oxidation reactions. In this study, we utilize density functional theory (DFT) and high-level wavefunction-based methods (including computationally-intensive coupled cluster methods), to explore the activation energies of SO4˙(-)-driven oxidation reactions on a series of benzene-derived contaminants. These high-level calculations encompass a wide set of reactions including 110 forward/reverse reactions and 5 different computational methods in total. Based on the high-level coupled-cluster quantum calculations, we find that the popular M06-2X DFT functional is significantly more accurate for OH(-) additions than for SO4˙(-) reactions. Most importantly, we highlight some of the limitations and deficiencies of other computational methods, and we recommend the use of high-level quantum calculations to spot-check environmental chemistry reactions that may lie outside the training set of the M06-2X functional, particularly for water oxidation reactions that involve SO4˙(-) and other inorganic species.

  10. Numerical Simulation of Bubble Cluster Induced Flow by Three-Dimensional Vortex-in-Cell Method.

    PubMed

    Chen, Bin; Wang, Zhiwei; Uchiyama, Tomomi

    2014-08-01

    The behavior of air bubble clusters rising in water and the induced flow field are numerically studied using a three-dimensional two-way coupling algorithm based on a vortex-in-cell (VIC) method. In this method, vortex elements are convected in the Lagrangian frame and the liquid velocity field is solved from the Poisson equation of potential on the Eulerian grid. Two-way coupling is implemented by introducing a vorticity source term induced by the gradient of void fraction. Present simulation results are favorably compared with the measured results of bubble plume, which verifies the validity of the proposed VIC method. The rising of a single bubble cluster as well as two tandem bubble clusters are simulated. The mechanism of the aggregation effect in the rising process of bubble cluster is revealed and the transient processes of the generation, rising, strengthening, and separation of a vortex ring structure with bubble clusters are illustrated and analyzed in detail. Due to the aggregation, the average rising velocity increases with void fraction and is larger than the terminal rising velocity of single bubble. For the two tandem bubble cluster cases, the aggregation effect is stronger for smaller initial cluster distance, and both the strength of the induced vortex structure and the average bubble rising velocity are larger. For the 20 mm cluster distance case, the peak velocity of the lower cluster is about 2.7 times that of the terminal velocity of the single bubble and the peak average velocity of two clusters is about 2 times larger. While for the 30 mm cluster distance case, both the peak velocity of the lower cluster and two clusters are about 1.7 times that of the terminal velocity of the single bubble.

  11. Surface plasmons in quantum-sized noble-metal clusters: TDDFT quantum calculations and the classical picture of charge oscillations.

    PubMed

    Weissker, Hans-Christian; López-Lozano, Xóchitl

    2015-11-14

    The localized surface-plasmon resonance of metal nanoparticles corresponds to a classical charge oscillation of the quasi-free conduction electrons. In the case of noble-metal nanoparticles, interband transitions from the d electrons influence the spectra strongly. In addition, the inhomogeneity of the nanoparticles at the atomistic level becomes important for small sizes. Using the time-evolution formulation of time-dependent density-functional theory, we show that in spherical 147-atom silver clusters, the localized surface-plasmon resonance corresponds indeed to a collective charge oscillation resembling the schematic picture, while the dynamics in a comparable gold cluster shows multiple modes which correspond to the spectra without strong resonance. Short nanorods show the same difference between Au and Ag. However, nanorods of high aspect ratio develop a silver-like charge oscillation. Monatomic silver chains behave similarly to the nanorods and show a clear transverse charge oscillation mode. The role of the d electrons in the screening of the localized surface-plasmon resonance is demonstrated.

  12. A method for clustering and cooperation in wireless multimedia sensor networks.

    PubMed

    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.

  13. 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

    2016-10-01

    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.

  14. Economic and Deterministic Quantum Teleportation of Arbitrary Bipartite Pure and Mixed State with Shared Cluster Entanglement

    NASA Astrophysics Data System (ADS)

    Zhang, Binbin; Liu, Yu

    2009-09-01

    We present a novel protocol for teleportation of arbitrary bipartite pure and mixed state with shared cluster entanglement in this paper. By employing Bell-state measurement on the teleported state and the shared cluster state twice, a sender could transmit the arbitrary bipartite state to a distant receiver. We show the good feature of the cluster state channel, with which it can realize the deterministic teleportation rather than probabilistic one. Moreover, since we require less particles to be shared and need no auxiliary qubit in our protocol, it is more efficient and applicable than the previous schemes.

  15. SU-D-204-01: A Methodology Based On Machine Learning and Quantum Clustering to Predict Lung SBRT Dosimetric Endpoints From Patient Specific Anatomic Features

    SciTech Connect

    Lafata, K; Ren, L; Wu, Q; Kelsey, C; Hong, J; Cai, J; Yin, F

    2016-06-15

    Purpose: To develop a data-mining methodology based on quantum clustering and machine learning to predict expected dosimetric endpoints for lung SBRT applications based on patient-specific anatomic features. Methods: Ninety-three patients who received lung SBRT at our clinic from 2011–2013 were retrospectively identified. Planning information was acquired for each patient, from which various features were extracted using in-house semi-automatic software. Anatomic features included tumor-to-OAR distances, tumor location, total-lung-volume, GTV and ITV. Dosimetric endpoints were adopted from RTOG-0195 recommendations, and consisted of various OAR-specific partial-volume doses and maximum point-doses. First, PCA analysis and unsupervised quantum-clustering was used to explore the feature-space to identify potentially strong classifiers. Secondly, a multi-class logistic regression algorithm was developed and trained to predict dose-volume endpoints based on patient-specific anatomic features. Classes were defined by discretizing the dose-volume data, and the feature-space was zero-mean normalized. Fitting parameters were determined by minimizing a regularized cost function, and optimization was performed via gradient descent. As a pilot study, the model was tested on two esophageal dosimetric planning endpoints (maximum point-dose, dose-to-5cc), and its generalizability was evaluated with leave-one-out cross-validation. Results: Quantum-Clustering demonstrated a strong separation of feature-space at 15Gy across the first-and-second Principle Components of the data when the dosimetric endpoints were retrospectively identified. Maximum point dose prediction to the esophagus demonstrated a cross-validation accuracy of 87%, and the maximum dose to 5cc demonstrated a respective value of 79%. The largest optimized weighting factor was placed on GTV-to-esophagus distance (a factor of 10 greater than the second largest weighting factor), indicating an intuitively strong

  16. A Dimensionality Reduction-Based Multi-Step Clustering Method for Robust Vessel Trajectory Analysis.

    PubMed

    Li, Huanhuan; Liu, Jingxian; Liu, Ryan Wen; Xiong, Naixue; Wu, Kefeng; Kim, Tai-Hoon

    2017-08-04

    The Shipboard Automatic Identification System (AIS) is crucial for navigation safety and maritime surveillance, data mining and pattern analysis of AIS information have attracted considerable attention in terms of both basic research and practical applications. Clustering of spatio-temporal AIS trajectories can be used to identify abnormal patterns and mine customary route data for transportation safety. Thus, the capacities of navigation safety and maritime traffic monitoring could be enhanced correspondingly. However, trajectory clustering is often sensitive to undesirable outliers and is essentially more complex compared with traditional point clustering. To overcome this limitation, a multi-step trajectory clustering method is proposed in this paper for robust AIS trajectory clustering. In particular, the Dynamic Time Warping (DTW), a similarity measurement method, is introduced in the first step to measure the distances between different trajectories. The calculated distances, inversely proportional to the similarities, constitute a distance matrix in the second step. Furthermore, as a widely-used dimensional reduction method, Principal Component Analysis (PCA) is exploited to decompose the obtained distance matrix. In particular, the top k principal components with above 95% accumulative contribution rate are extracted by PCA, and the number of the centers k is chosen. The k centers are found by the improved center automatically selection algorithm. In the last step, the improved center clustering algorithm with k clusters is implemented on the distance matrix to achieve the final AIS trajectory clustering results. In order to improve the accuracy of the proposed multi-step clustering algorithm, an automatic algorithm for choosing the k clusters is developed according to the similarity distance. Numerous experiments on realistic AIS trajectory datasets in the bridge area waterway and Mississippi River have been implemented to compare our proposed method with

  17. A Dimensionality Reduction-Based Multi-Step Clustering Method for Robust Vessel Trajectory Analysis

    PubMed Central

    Liu, Jingxian; Wu, Kefeng

    2017-01-01

    The Shipboard Automatic Identification System (AIS) is crucial for navigation safety and maritime surveillance, data mining and pattern analysis of AIS information have attracted considerable attention in terms of both basic research and practical applications. Clustering of spatio-temporal AIS trajectories can be used to identify abnormal patterns and mine customary route data for transportation safety. Thus, the capacities of navigation safety and maritime traffic monitoring could be enhanced correspondingly. However, trajectory clustering is often sensitive to undesirable outliers and is essentially more complex compared with traditional point clustering. To overcome this limitation, a multi-step trajectory clustering method is proposed in this paper for robust AIS trajectory clustering. In particular, the Dynamic Time Warping (DTW), a similarity measurement method, is introduced in the first step to measure the distances between different trajectories. The calculated distances, inversely proportional to the similarities, constitute a distance matrix in the second step. Furthermore, as a widely-used dimensional reduction method, Principal Component Analysis (PCA) is exploited to decompose the obtained distance matrix. In particular, the top k principal components with above 95% accumulative contribution rate are extracted by PCA, and the number of the centers k is chosen. The k centers are found by the improved center automatically selection algorithm. In the last step, the improved center clustering algorithm with k clusters is implemented on the distance matrix to achieve the final AIS trajectory clustering results. In order to improve the accuracy of the proposed multi-step clustering algorithm, an automatic algorithm for choosing the k clusters is developed according to the similarity distance. Numerous experiments on realistic AIS trajectory datasets in the bridge area waterway and Mississippi River have been implemented to compare our proposed method with

  18. Mixture model and Markov random field-based remote sensing image unsupervised clustering method

    NASA Astrophysics Data System (ADS)

    Hou, Y.; Yang, Y.; Rao, N.; Lun, X.; Lan, J.

    2011-03-01

    In this paper, a novel method for remote sensing image clustering based on mixture model and Markov random field (MRF) is proposed. A remote sensing image can be considered as Gaussian mixture model. The image clustering result corresponding to the image label field is a MRF. So, the image clustering procedure is transformed to a maximum a posterior (MAP) problem by Bayesian theorem. The intensity difference and the spatial distance between the two pixels in the same clique are introduced into the traditional MRF potential function. The iterative conditional model (ICM) is employed to find the solution of MAP. We use the max entropy criterion to choose the optimal clustering number. In the experiments, the method is compared with the traditional MRF clustering method using ICM and simulated annealing (SA). The results show that this method is better than the traditional MRF model both in noise filtering and miss-classification ratio.

  19. A cluster merging method for time series microarray with production values.

    PubMed

    Chira, Camelia; Sedano, Javier; Camara, Monica; Prieto, Carlos; Villar, Jose R; Corchado, Emilio

    2014-09-01

    A challenging task in time-course microarray data analysis is to cluster genes meaningfully combining the information provided by multiple replicates covering the same key time points. This paper proposes a novel cluster merging method to accomplish this goal obtaining groups with highly correlated genes. The main idea behind the proposed method is to generate a clustering starting from groups created based on individual temporal series (representing different biological replicates measured in the same time points) and merging them by taking into account the frequency by which two genes are assembled together in each clustering. The gene groups at the level of individual time series are generated using several shape-based clustering methods. This study is focused on a real-world time series microarray task with the aim to find co-expressed genes related to the production and growth of a certain bacteria. The shape-based clustering methods used at the level of individual time series rely on identifying similar gene expression patterns over time which, in some models, are further matched to the pattern of production/growth. The proposed cluster merging method is able to produce meaningful gene groups which can be naturally ranked by the level of agreement on the clustering among individual time series. The list of clusters and genes is further sorted based on the information correlation coefficient and new problem-specific relevant measures. Computational experiments and results of the cluster merging method are analyzed from a biological perspective and further compared with the clustering generated based on the mean value of time series and the same shape-based algorithm.

  20. 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.

  1. Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method.

    PubMed

    Zhou, Xiaojun; Wang, Fan

    2017-04-30

    Hydrogen-transfer reactions are an important class of reactions in many chemical and biological processes. Barrier heights of H-transfer reactions are underestimated significantly by popular exchange-correlation functional with density functional theory (DFT), while coupled-cluster (CC) method is quite expensive and can be applied only to rather small systems. Quantum Monte-Carlo method can usually provide reliable results for large systems. Performance of fixed-node diffusion quantum Monte-Carlo method (FN-DMC) on barrier heights of the 19 H-transfer reactions in the HTBH38/08 database is investigated in this study with the trial wavefunctions of the single-Slater-Jastrow form and orbitals from DFT using local density approximation. Our results show that barrier heights of these reactions can be calculated rather accurately using FN-DMC and the mean absolute error is 1.0 kcal/mol in all-electron calculations. Introduction of pseudopotentials (PP) in FN-DMC calculations improves efficiency pronouncedly. According to our results, error of the employed PPs is smaller than that of the present CCSD(T) and FN-DMC calculations. FN-DMC using PPs can thus be applied to investigate H-transfer reactions involving larger molecules reliably. In addition, bond dissociation energies of the involved molecules using FN-DMC are in excellent agreement with reference values and they are even better than results of the employed CCSD(T) calculations using the aug-cc-pVQZ basis set. © 2017 Wiley Periodicals, Inc.

  2. A SYSTEMATIC ANALYSIS OF CAUSTIC METHODS FOR GALAXY CLUSTER MASSES

    SciTech Connect

    Gifford, Daniel; Miller, Christopher; Kern, Nicholas

    2013-08-20

    We quantify the expected observed statistical and systematic uncertainties of the escape velocity as a measure of the gravitational potential and total mass of galaxy clusters. We focus our attention on low redshift (z {<=}0.15) clusters, where large and deep spectroscopic datasets currently exist. Utilizing a suite of Millennium Simulation semi-analytic galaxy catalogs, we find that the dynamical mass, as traced by either the virial relation or the escape velocity, is robust to variations in how dynamical friction is applied to ''orphan'' galaxies in the mock catalogs (i.e., those galaxies whose dark matter halos have fallen below the resolution limit). We find that the caustic technique recovers the known halo masses (M{sub 200}) with a third less scatter compared to the virial masses. The bias we measure increases quickly as the number of galaxies used decreases. For N{sub gal} > 25, the scatter in the escape velocity mass is dominated by projections along the line-of-sight. Algorithmic uncertainties from the determination of the projected escape velocity profile are negligible. We quantify how target selection based on magnitude, color, and projected radial separation can induce small additional biases into the escape velocity masses. Using N{sub gal} = 150 (25), the caustic technique has a per cluster scatter in ln (M|M{sub 200}) of 0.3 (0.5) and bias 1% {+-} 3{r_brace} (16% {+-} 5{r_brace}) for clusters with masses >10{sup 14} M{sub Sun} at z < 0.15.

  3. 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…

  4. 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…

  5. Quantum chemical study of small AlnBm clusters: Structure and physical properties

    NASA Astrophysics Data System (ADS)

    Loukhovitski, Boris I.; Sharipov, Alexander S.; Starik, Alexander M.

    2017-08-01

    The structure and physical properties, including rotational constants, characteristic vibrational temperatures, collision diameter, dipole moment, static polarizability, the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), and formation enthalpy of the different isomeric forms of AlnBm clusters with n + m ⩽ 7 are studied using density functional theory. The search of the structure of isomers has been carried employing multistep hierarchical algorithm. Temperature dependencies of thermodynamic functions, such as enthalpy, entropy, and specific heat capacity, have been determined both for the individual isomers and for the ensembles with equilibrium and frozen compositions for the each class of clusters taking into account the anharmonicity of cluster vibrations and the contribution of their excited electronic states. The prospects of the application of small AlnBm clusters as the components of energetic materials are also considered.

  6. Spectral methods and cluster structure in correlation-based networks

    NASA Astrophysics Data System (ADS)

    Heimo, Tapio; Tibély, Gergely; Saramäki, Jari; Kaski, Kimmo; Kertész, János

    2008-10-01

    We investigate how in complex systems the eigenpairs of the matrices derived from the correlations of multichannel observations reflect the cluster structure of the underlying networks. For this we use daily return data from the NYSE and focus specifically on the spectral properties of weight W=|-δ and diffusion matrices D=W/sj-δ, where C is the correlation matrix and si=∑jW the strength of node j. The eigenvalues (and corresponding eigenvectors) of the weight matrix are ranked in descending order. As in the earlier observations, the first eigenvector stands for a measure of the market correlations. Its components are, to first approximation, equal to the strengths of the nodes and there is a second order, roughly linear, correction. The high ranking eigenvectors, excluding the highest ranking one, are usually assigned to market sectors and industrial branches. Our study shows that both for weight and diffusion matrices the eigenpair analysis is not capable of easily deducing the cluster structure of the network without a priori knowledge. In addition we have studied the clustering of stocks using the asset graph approach with and without spectrum based noise filtering. It turns out that asset graphs are quite insensitive to noise and there is no sharp percolation transition as a function of the ratio of bonds included, thus no natural threshold value for that ratio seems to exist. We suggest that these observations can be of use for other correlation based networks as well.

  7. 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.

  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. 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…

  10. 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.

  11. Modeling vibrational resonance in linear hydrocarbon chain with a mixed quantum-classical method.

    PubMed

    Gelman, David; Schwartz, Steven D

    2009-04-07

    The quantum dynamics of a vibrational excitation in a linear hydrocarbon model system is studied with a new mixed quantum-classical method. The method is suited to treat many-body systems consisting of a low dimensional quantum primary part coupled to a classical bath. The dynamics of the primary part is governed by the quantum corrected propagator, with the corrections defined in terms of matrix elements of zeroth order propagators. The corrections are taken to the classical limit by introducing the frozen Gaussian approximation for the bath degrees of freedom. The ability of the method to describe dynamics of multidimensional systems has been tested. The results obtained by the method have been compared to previous quantum simulations performed with the quasiadiabatic path integral method.

  12. Modeling vibrational resonance in linear hydrocarbon chain with a mixed quantum-classical method

    NASA Astrophysics Data System (ADS)

    Gelman, David; Schwartz, Steven D.

    2009-04-01

    The quantum dynamics of a vibrational excitation in a linear hydrocarbon model system is studied with a new mixed quantum-classical method. The method is suited to treat many-body systems consisting of a low dimensional quantum primary part coupled to a classical bath. The dynamics of the primary part is governed by the quantum corrected propagator, with the corrections defined in terms of matrix elements of zeroth order propagators. The corrections are taken to the classical limit by introducing the frozen Gaussian approximation for the bath degrees of freedom. The ability of the method to describe dynamics of multidimensional systems has been tested. The results obtained by the method have been compared to previous quantum simulations performed with the quasiadiabatic path integral method.

  13. Ensemble ROCK Methods and Ensemble SWFM Methods for Clustering of Cross Citrus Accessions Based on Mixed Numerical and Categorical Dataset

    NASA Astrophysics Data System (ADS)

    Alvionita; Sutikno; Suharsono, A.

    2017-03-01

    Cluster analysis is a technique in multivariate analysis methods that reduces (classifying) data. This analysis has the main purpose to classify the objects of observation into groups based on characteristics. In the process, a cluster analysis is not only used for numerical data or categorical data but also developed for mixed data. There are several methods in analyzing the mixed data as ensemble methods and methods Similarity Weight and Filter Methods (SWFM). There is a lot of research on these methods, but the study did not compare the performance given by both of these methods. Therefore, this paper will be compared the performance between the clustering ensemble ROCK methods and ensemble SWFM methods. These methods will be used in clustering cross citrus accessions based on the characteristics of fruit and leaves that involve variables that are a mixture of numerical and categorical. Clustering methods with the best performance determined by looking at the ratio of standard deviation values within groups (SW) with a standard deviation between groups (SB). Methods with the best performance has the smallest ratio. From the result, we get that the performance of ensemble ROCK methods is better than ensemble SWFM methods.

  14. 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.

  15. 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.

  16. Calculation of Dipole Transition Matrix Elements and Expectation Values by Vibrational Coupled Cluster Method.

    PubMed

    Banik, Subrata; Pal, Sourav; Prasad, M Durga

    2010-10-12

    An effective operator approach based on the coupled cluster method is described and applied to calculate vibrational expectation values and absolute transition matrix elements. Coupled cluster linear response theory (CCLRT) is used to calculate excited states. The convergence pattern of these properties with the rank of the excitation operator is studied. The method is applied to a water molecule. Arponen-type double similarity transformation in extended coupled cluster (ECCM) framework is also used to generate an effective operator, and the convergence pattern of these properties is compared to the normal coupled cluster (NCCM) approach. It is found that the coupled cluster method provides an accurate description of these quantities for low lying vibrational excited states. The ECCM provides a significant improvement for the calculation of the transition matrix elements.

  17. Exact special twist method for quantum Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Dagrada, Mario; Karakuzu, Seher; Vildosola, Verónica Laura; Casula, Michele; Sorella, Sandro

    2016-12-01

    We present a systematic investigation of the special twist method introduced by Rajagopal et al. [Phys. Rev. B 51, 10591 (1995), 10.1103/PhysRevB.51.10591] for reducing finite-size effects in correlated calculations of periodic extended systems with Coulomb interactions and Fermi statistics. We propose a procedure for finding special twist values which, at variance with previous applications of this method, reproduce the energy of the mean-field infinite-size limit solution within an adjustable (arbitrarily small) numerical error. This choice of the special twist is shown to be the most accurate single-twist solution for curing one-body finite-size effects in correlated calculations. For these reasons we dubbed our procedure "exact special twist" (EST). EST only needs a fully converged independent-particles or mean-field calculation within the primitive cell and a simple fit to find the special twist along a specific direction in the Brillouin zone. We first assess the performances of EST in a simple correlated model such as the three-dimensional electron gas. Afterwards, we test its efficiency within ab initio quantum Monte Carlo simulations of metallic elements of increasing complexity. We show that EST displays an overall good performance in reducing finite-size errors comparable to the widely used twist average technique but at a much lower computational cost since it involves the evaluation of just one wave function. We also demonstrate that the EST method shows similar performances in the calculation of correlation functions, such as the ionic forces for structural relaxation and the pair radial distribution function in liquid hydrogen. Our conclusions point to the usefulness of EST for correlated supercell calculations; our method will be particularly relevant when the physical problem under consideration requires large periodic cells.

  18. 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.

  19. Clustering of hydrological data: a review of methods for runoff predictions in ungauged basins

    NASA Astrophysics Data System (ADS)

    Dogulu, Nilay; Kentel, Elcin

    2017-04-01

    There is a great body of research that has looked into the challenge of hydrological predictions in ungauged basins as driven by the Prediction in Ungauged Basins (PUB) initiative of the International Association of Hydrological Sciences (IAHS). Transfer of hydrological information (e.g. model parameters, flow signatures) from gauged to ungauged catchment, often referred as "regionalization", is the main objective and benefits from identification of hydrologically homogenous regions. Within this context, indirect representation of hydrologic similarity for ungauged catchments, which is not a straightforward task due to absence of streamflow measurements and insufficient knowledge of hydrologic behavior, has been explored in the literature. To this aim, clustering methods have been widely adopted. While most of the studies employ hard clustering techniques such as hierarchical (divisive or agglomerative) clustering, there have been more recent attempts taking advantage of fuzzy set theory (fuzzy clustering) and nonlinear methods (e.g. self-organizing maps). The relevant research findings from this fundamental task of hydrologic sciences have revealed the value of different clustering methods for improved understanding of catchment hydrology. However, despite advancements there still remains challenges and yet opportunities for research on clustering for regionalization purposes. The present work provides an overview of clustering techniques and their applications in hydrology with focus on regionalization for the PUB problem. Identifying their advantages and disadvantages, we discuss the potential of innovative clustering methods and reflect on future challenges in view of the research objectives of the PUB initiative.

  20. 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…

  1. Cluster Analysis as a Method of Recovering Types of Intraindividual Growth Trajectories: A Monte Carlo Study.

    ERIC Educational Resources Information Center

    Dumenci, Levent; Windle, Michael

    2001-01-01

    Used Monte Carlo methods to evaluate the adequacy of cluster analysis to recover group membership based on simulated latent growth curve (LCG) models. Cluster analysis failed to recover growth subtypes adequately when the difference between growth curves was shape only. Discusses circumstances under which it was more successful. (SLD)

  2. 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…

  3. 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.

  4. 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.

  5. Quantum Calculations On Hydrogen Bonds In Certain Water Clusters Show Cooperative Effects

    PubMed Central

    ZNAMENSKIY, VASILIY S.; GREEN, MICHAEL E.

    2008-01-01

    Water molecules in clefts and small clusters are in a significantly different environment than 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 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 of 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 number of neighboring donor and acceptor molecules. 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. PMID:19169381

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

    NASA Astrophysics Data System (ADS)

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

    2015-03-01

    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.

  7. Method for exploratory cluster analysis and visualisation of single-trial ERP ensembles.

    PubMed

    Williams, N J; Nasuto, S J; Saddy, J D

    2015-07-30

    The validity of ensemble averaging on event-related potential (ERP) data has been questioned, due to its assumption that the ERP is identical across trials. Thus, there is a need for preliminary testing for cluster structure in the data. We propose a complete pipeline for the cluster analysis of ERP data. To increase the signal-to-noise (SNR) ratio of the raw single-trials, we used a denoising method based on Empirical Mode Decomposition (EMD). Next, we used a bootstrap-based method to determine the number of clusters, through a measure called the Stability Index (SI). We then used a clustering algorithm based on a Genetic Algorithm (GA) to define initial cluster centroids for subsequent k-means clustering. Finally, we visualised the clustering results through a scheme based on Principal Component Analysis (PCA). After validating the pipeline on simulated data, we tested it on data from two experiments - a P300 speller paradigm on a single subject and a language processing study on 25 subjects. Results revealed evidence for the existence of 6 clusters in one experimental condition from the language processing study. Further, a two-way chi-square test revealed an influence of subject on cluster membership. Our analysis operates on denoised single-trials, the number of clusters are determined in a principled manner and the results are presented through an intuitive visualisation. Given the cluster structure in some experimental conditions, we suggest application of cluster analysis as a preliminary step before ensemble averaging. Copyright © 2015 Elsevier B.V. All rights reserved.

  8. 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

  9. The Open Cluster Chemical Abundances and Mapping (OCCAM) Survey: Overview and Membership Methods

    NASA Astrophysics Data System (ADS)

    Donor, John; Frinchaboy, Peter M.; O'Connell, Julia; Cunha, Katia M. L.; Thompson, Benjamin A.; Melendez, Matthew; Shetrone, Matthew D.; Majewski, Steven R.; Zasowski, Gail; Allende-Prieto, Carlos; Pinsonneault, Marc H.; Roman-Lopes, Alexandre; Schultheis, Mathias; Stassun, Keivan G.; Apogee Team

    2017-01-01

    The Open Cluster Chemical Analysis and Mapping (OCCAM) survey aims to produce a comprehensive, uniform, infrared-based data set for hundreds of open clusters, and constrain key Galactic dynamical and chemical parameters using the SDSS/APOGEE survey. We present the sample and methods being used by the survey to determine membership for the few-star sampling for most clusters as observed by the SDSS/APOGEE. We present verification of the membership method using the DR13 sample, and show an extension of the method by incorporation of proper motion and parallax data from the ESA Gaia mission.This work is supported by an NSF AAG grant AST-1311835.

  10. 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

  11. Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian

    NASA Astrophysics Data System (ADS)

    Wahlen-Strothman, Jacob M.; Henderson, Thomas M.; Hermes, Matthew R.; Degroote, Matthias; Qiu, Yiheng; Zhao, Jinmo; Dukelsky, Jorge; Scuseria, Gustavo E.

    2017-02-01

    Coupled cluster and symmetry projected Hartree-Fock are two central paradigms in electronic structure theory. However, they are very different. Single reference coupled cluster is highly successful for treating weakly correlated systems but fails under strong correlation unless one sacrifices good quantum numbers and works with broken-symmetry wave functions, which is unphysical for finite systems. Symmetry projection is effective for the treatment of strong correlation at the mean-field level through multireference non-orthogonal configuration interaction wavefunctions, but unlike coupled cluster, it is neither size extensive nor ideal for treating dynamic correlation. We here examine different scenarios for merging these two dissimilar theories. We carry out this exercise over the integrable Lipkin model Hamiltonian, which despite its simplicity, encompasses non-trivial physics for degenerate systems and can be solved via diagonalization for a very large number of particles. We show how symmetry projection and coupled cluster doubles individually fail in different correlation limits, whereas models that merge these two theories are highly successful over the entire phase diagram. Despite the simplicity of the Lipkin Hamiltonian, the lessons learned in this work will be useful for building an ab initio symmetry projected coupled cluster theory that we expect to be accurate in the weakly and strongly correlated limits, as well as the recoupling regime.

  12. 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.

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

    NASA Astrophysics Data System (ADS)

    Wu, Xia; Cheng, Wen

    2014-09-01

    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)79 clusters with DFT-fit parameters of Gupta potential.

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

    PubMed

    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)79 clusters with DFT-fit parameters of Gupta potential.

  15. 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.

  16. One-way quantum computing with arbitrarily large time-frequency continuous-variable cluster states from a single optical parametric oscillator

    NASA Astrophysics Data System (ADS)

    Alexander, Rafael N.; Wang, Pei; Sridhar, Niranjan; Chen, Moran; Pfister, Olivier; Menicucci, Nicolas C.

    2016-09-01

    One-way quantum computing is experimentally appealing because it requires only local measurements on an entangled resource called a cluster state. Record-size, but nonuniversal, continuous-variable cluster states were recently demonstrated separately in the time and frequency domains. We propose to combine these approaches into a scalable architecture in which a single optical parametric oscillator and simple interferometer entangle up to (3 ×103 frequencies) × (unlimited number of temporal modes) into a computationally universal continuous-variable cluster state. We introduce a generalized measurement protocol to enable improved computational performance on this entanglement resource.

  17. Continuous-variable quantum computing in optical time-frequency modes using quantum memories.

    PubMed

    Humphreys, Peter C; Kolthammer, W Steven; Nunn, Joshua; Barbieri, Marco; Datta, Animesh; Walmsley, Ian A

    2014-09-26

    We develop a scheme for time-frequency encoded continuous-variable cluster-state quantum computing using quantum memories. In particular, we propose a method to produce, manipulate, and measure two-dimensional cluster states in a single spatial mode by exploiting the intrinsic time-frequency selectivity of Raman quantum memories. Time-frequency encoding enables the scheme to be extremely compact, requiring a number of memories that are a linear function of only the number of different frequencies in which the computational state is encoded, independent of its temporal duration. We therefore show that quantum memories can be a powerful component for scalable photonic quantum information processing architectures.

  18. Lower Rydberg series of methane: a combined coupled cluster linear response and molecular quantum defect orbital calculation.

    PubMed

    Velasco, A M; Pitarch-Ruiz, J; Sánchez de Merás, Alfredo M J; Sánchez-Marín, J; Martin, I

    2006-03-28

    Vertical excitation energies as well as related absolute photoabsorption oscillator strength data are very scarce in the literature for methane. In this study, we have characterized the three existing series of low-lying Rydberg states of CH4 by computing coupled cluster linear response (CCLR) vertical excitation energies together with oscillator strengths in the molecular-adapted quantum defect orbital formalism from a distorted Cs geometry selected on the basis of outer valence green function calculations. The present work provides a wide range of data of excitation energies and absolute oscillator strengths which correspond to the Rydberg series converging to the three lower ionization potential values of the distorted methane molecule, in energy regions for which experimentally measured data appear to be unavailable.

  19. A DFT study on the chiral synthesis of R-phenylacetyl carbinol within the quantum chemical cluster approach

    NASA Astrophysics Data System (ADS)

    Alvarado, Omar; Lizana, Ignacio; Jaña, Gonzalo; Tuñon, Iñaki; Delgado, Eduardo

    2017-06-01

    The reaction pathway leading to R-phenylacetyl carbinol within the quantum chemical cluster approach is addressed by means of density functional theory (DFT) calculations. The study includes calculation of Fukui functions, activation free energies, and potential energy surface scans, both in gas and solution phase. The protonation states of the nitrogen atoms of the pyrimidine moiety are determined. The reaction appears to be slightly exergonic (ΔG0 = -5.6 and -4.0 kcal/mol for gas and solution phase, respectively) following a concerted synchronous mechanism having activation free energy barriers of 16.2 and 13.3 kcal/mol, in gas phase and solution phase, respectively.

  20. Quantum chemical assessment of the ligand effect on the properties and structure of protected gold clusters

    NASA Astrophysics Data System (ADS)

    Nikitina, N. A.; Pichugina, D. A.; Kuz'menko, N. E.

    2017-08-01

    A procedure based on density functional theory is proposed for calculation of Au20(XCH3)16 (X = S, Se, Te) isomers. It is established that the most stable isomer for all X has a core‒shell structure: Au7@(AuXCH3)8(XCH3(AuXCH3)3)(XCH3AuXCH3)2. Optical and IR spectra, ionization potential, and electron affinity are calculated for the first time for all clusters. It is shown that a cluster protected by thiolate ligands has the greatest electronic and thermodynamic stability.